Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101177.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= 101179. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00607 SCF Done: E(RM062X) = -1794.87346156 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97150 -25.28998 -25.27594 -19.64808 -14.86541 Alpha occ. eigenvalues -- -14.80462 -14.77495 -14.76810 -14.76360 -10.65763 Alpha occ. eigenvalues -- -10.65289 -10.63939 -10.63115 -10.62850 -10.61088 Alpha occ. eigenvalues -- -10.60832 -10.60318 -10.59984 -10.59533 -10.59369 Alpha occ. eigenvalues -- -10.58538 -10.58315 -10.57946 -10.57767 -10.57646 Alpha occ. eigenvalues -- -10.57476 -10.57340 -10.57301 -10.56710 -10.56696 Alpha occ. eigenvalues -- -10.54264 -8.31775 -6.23747 -6.23526 -6.23340 Alpha occ. eigenvalues -- -1.38591 -1.37739 -1.21613 -1.16505 -1.09224 Alpha occ. eigenvalues -- -1.02633 -1.01929 -0.99018 -0.98526 -0.96128 Alpha occ. eigenvalues -- -0.93166 -0.90843 -0.89968 -0.87375 -0.86788 Alpha occ. eigenvalues -- -0.86475 -0.84512 -0.82438 -0.76739 -0.74500 Alpha occ. eigenvalues -- -0.73299 -0.72854 -0.72536 -0.71507 -0.69427 Alpha occ. eigenvalues -- -0.68746 -0.67239 -0.65722 -0.63927 -0.63167 Alpha occ. eigenvalues -- -0.62582 -0.61935 -0.60858 -0.59792 -0.58318 Alpha occ. eigenvalues -- -0.57896 -0.57428 -0.56835 -0.55729 -0.54812 Alpha occ. eigenvalues -- -0.54261 -0.53861 -0.52984 -0.52588 -0.51578 Alpha occ. eigenvalues -- -0.51235 -0.50984 -0.50598 -0.50217 -0.49471 Alpha occ. eigenvalues -- -0.48591 -0.47557 -0.47256 -0.46951 -0.46248 Alpha occ. eigenvalues -- -0.45089 -0.44398 -0.44131 -0.43445 -0.43271 Alpha occ. eigenvalues -- -0.43032 -0.42950 -0.42280 -0.41835 -0.41440 Alpha occ. eigenvalues -- -0.39860 -0.39712 -0.37413 -0.36398 -0.35779 Alpha occ. eigenvalues -- -0.35619 -0.34354 -0.34205 -0.33375 -0.32644 Alpha occ. eigenvalues -- -0.32141 -0.30689 -0.28119 Alpha virt. eigenvalues -- -0.03354 0.00266 0.01299 0.01780 0.02599 Alpha virt. eigenvalues -- 0.03834 0.04355 0.07969 0.08372 0.08851 Alpha virt. eigenvalues -- 0.11732 0.12307 0.13155 0.14170 0.15141 Alpha virt. eigenvalues -- 0.15391 0.15825 0.16618 0.17347 0.18064 Alpha virt. eigenvalues -- 0.18427 0.18761 0.18802 0.19392 0.20190 Alpha virt. eigenvalues -- 0.20773 0.20828 0.21193 0.22177 0.22667 Alpha virt. eigenvalues -- 0.22980 0.23118 0.24186 0.24473 0.24830 Alpha virt. eigenvalues -- 0.25354 0.25785 0.26076 0.27161 0.28597 Alpha virt. eigenvalues -- 0.29053 0.29207 0.29609 0.30794 0.31358 Alpha virt. eigenvalues -- 0.32737 0.33417 0.33746 0.34317 0.35955 Alpha virt. eigenvalues -- 0.36692 0.37040 0.38060 0.39192 0.40605 Alpha virt. eigenvalues -- 0.41279 0.41833 0.42533 0.44350 0.44573 Alpha virt. eigenvalues -- 0.47435 0.47666 0.48497 0.49369 0.52248 Alpha virt. eigenvalues -- 0.52698 0.53931 0.54151 0.54765 0.55751 Alpha virt. eigenvalues -- 0.55805 0.56048 0.56645 0.57188 0.57981 Alpha virt. eigenvalues -- 0.58116 0.58833 0.59079 0.59233 0.60208 Alpha virt. eigenvalues -- 0.60494 0.61468 0.61755 0.62264 0.62390 Alpha virt. eigenvalues -- 0.62625 0.63115 0.63614 0.63949 0.64455 Alpha virt. eigenvalues -- 0.65365 0.65564 0.66130 0.66441 0.67356 Alpha virt. eigenvalues -- 0.67899 0.69141 0.69620 0.70137 0.70343 Alpha virt. eigenvalues -- 0.70622 0.70932 0.71081 0.71508 0.72383 Alpha virt. eigenvalues -- 0.73034 0.74535 0.75407 0.76106 0.76887 Alpha virt. eigenvalues -- 0.77630 0.77816 0.78760 0.79573 0.80305 Alpha virt. eigenvalues -- 0.81062 0.81679 0.82558 0.82888 0.83071 Alpha virt. eigenvalues -- 0.83345 0.83899 0.84011 0.84849 0.85486 Alpha virt. eigenvalues -- 0.86315 0.86959 0.87255 0.87727 0.87971 Alpha virt. eigenvalues -- 0.88617 0.88862 0.89613 0.90078 0.90693 Alpha virt. eigenvalues -- 0.91174 0.91583 0.92375 0.92423 0.92700 Alpha virt. eigenvalues -- 0.93256 0.93712 0.94711 0.94920 0.95189 Alpha virt. eigenvalues -- 0.96402 0.97701 0.98065 0.98987 0.99644 Alpha virt. eigenvalues -- 0.99836 1.00756 1.01908 1.02371 1.03157 Alpha virt. eigenvalues -- 1.03710 1.04188 1.04781 1.05773 1.06399 Alpha virt. eigenvalues -- 1.07820 1.08483 1.09001 1.10866 1.12608 Alpha virt. eigenvalues -- 1.14155 1.15275 1.16493 1.17117 1.18409 Alpha virt. eigenvalues -- 1.18991 1.19739 1.20653 1.21023 1.21627 Alpha virt. eigenvalues -- 1.22937 1.23857 1.25308 1.26839 1.27185 Alpha virt. eigenvalues -- 1.27728 1.28562 1.28905 1.29830 1.31279 Alpha virt. eigenvalues -- 1.31895 1.32590 1.34140 1.35364 1.36559 Alpha virt. eigenvalues -- 1.37047 1.37734 1.38941 1.39576 1.40966 Alpha virt. eigenvalues -- 1.41486 1.41952 1.42124 1.42830 1.43224 Alpha virt. eigenvalues -- 1.43545 1.43727 1.44132 1.44877 1.45665 Alpha virt. eigenvalues -- 1.47818 1.48134 1.48630 1.49084 1.49270 Alpha virt. eigenvalues -- 1.50065 1.51567 1.52398 1.53931 1.54368 Alpha virt. eigenvalues -- 1.55671 1.57087 1.57123 1.57767 1.59027 Alpha virt. eigenvalues -- 1.60910 1.63174 1.65609 1.65664 1.66913 Alpha virt. eigenvalues -- 1.68035 1.70017 1.71383 1.72230 1.73983 Alpha virt. eigenvalues -- 1.76020 1.76755 1.78495 1.78829 1.79967 Alpha virt. eigenvalues -- 1.80617 1.80705 1.82002 1.82362 1.83652 Alpha virt. eigenvalues -- 1.84410 1.84758 1.85417 1.85730 1.86015 Alpha virt. eigenvalues -- 1.87216 1.87481 1.88901 1.89592 1.90305 Alpha virt. eigenvalues -- 1.90904 1.91387 1.92692 1.94237 1.95701 Alpha virt. eigenvalues -- 1.95895 1.96794 1.96906 1.97396 1.97611 Alpha virt. eigenvalues -- 1.98135 1.98470 1.99649 2.00081 2.00971 Alpha virt. eigenvalues -- 2.01255 2.01566 2.02583 2.02971 2.04055 Alpha virt. eigenvalues -- 2.04809 2.05268 2.05765 2.07785 2.08861 Alpha virt. eigenvalues -- 2.09231 2.09682 2.10271 2.10912 2.11558 Alpha virt. eigenvalues -- 2.12854 2.13393 2.13945 2.14284 2.15481 Alpha virt. eigenvalues -- 2.16251 2.16587 2.18693 2.19500 2.19925 Alpha virt. eigenvalues -- 2.21786 2.22169 2.24406 2.24911 2.25920 Alpha virt. eigenvalues -- 2.26896 2.27813 2.28029 2.28801 2.29406 Alpha virt. eigenvalues -- 2.30326 2.30487 2.31034 2.32027 2.32136 Alpha virt. eigenvalues -- 2.32936 2.34278 2.34351 2.35923 2.36220 Alpha virt. eigenvalues -- 2.38063 2.38389 2.38530 2.40166 2.40568 Alpha virt. eigenvalues -- 2.41788 2.42080 2.42719 2.43553 2.44217 Alpha virt. eigenvalues -- 2.44710 2.46429 2.47351 2.47977 2.48907 Alpha virt. eigenvalues -- 2.49956 2.50922 2.51525 2.51934 2.53050 Alpha virt. eigenvalues -- 2.53659 2.54911 2.55722 2.55794 2.57213 Alpha virt. eigenvalues -- 2.58601 2.59357 2.59738 2.60217 2.60473 Alpha virt. eigenvalues -- 2.60730 2.61318 2.62028 2.63487 2.64247 Alpha virt. eigenvalues -- 2.64737 2.66234 2.66728 2.67475 2.67794 Alpha virt. eigenvalues -- 2.68395 2.70080 2.70728 2.70810 2.71408 Alpha virt. eigenvalues -- 2.73737 2.74609 2.76335 2.76836 2.77996 Alpha virt. eigenvalues -- 2.78249 2.79580 2.80895 2.81585 2.84299 Alpha virt. eigenvalues -- 2.84653 2.86150 2.86403 2.87701 2.89500 Alpha virt. eigenvalues -- 2.90251 2.92091 2.92348 2.94106 2.96250 Alpha virt. eigenvalues -- 2.98297 2.98830 3.02493 3.05500 3.05595 Alpha virt. eigenvalues -- 3.06176 3.08144 3.10556 3.11494 3.13219 Alpha virt. eigenvalues -- 3.15869 3.18106 3.19645 3.19963 3.20032 Alpha virt. eigenvalues -- 3.22204 3.23855 3.26512 3.29239 3.30165 Alpha virt. eigenvalues -- 3.35164 3.35522 3.37196 3.39191 3.44883 Alpha virt. eigenvalues -- 3.45309 3.45859 3.46782 3.49628 3.50895 Alpha virt. eigenvalues -- 3.51541 3.55597 3.57254 3.77298 3.81944 Alpha virt. eigenvalues -- 3.82735 4.00684 4.04221 4.07117 4.09758 Alpha virt. eigenvalues -- 4.10150 4.11534 4.15081 4.16643 4.16952 Alpha virt. eigenvalues -- 4.18509 4.20306 4.24765 4.29509 4.33543 Alpha virt. eigenvalues -- 4.37832 4.38165 4.42894 4.43589 4.45079 Alpha virt. eigenvalues -- 4.45646 4.50007 4.53443 4.61710 4.64884 Alpha virt. eigenvalues -- 4.65076 4.77325 4.87674 4.91657 5.33422 Alpha virt. eigenvalues -- 5.75556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343311 -0.000086 -0.000000 0.000075 0.000117 -0.088497 2 F -0.000086 9.121299 -0.000001 0.000016 -0.001605 -0.000001 3 F -0.000000 -0.000001 9.089609 0.000000 -0.000000 -0.000000 4 O 0.000075 0.000016 0.000000 8.242038 -0.004366 0.002850 5 N 0.000117 -0.001605 -0.000000 -0.004366 6.807252 0.000011 6 N -0.088497 -0.000001 -0.000000 0.002850 0.000011 6.884315 7 N -0.000002 -0.000007 -0.000000 -0.013161 0.261006 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083406 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003965 0.001178 0.000000 0.229319 -0.044729 -0.003460 11 C -0.062944 -0.005285 -0.000000 -0.067119 0.003893 -0.065997 12 C 0.003550 -0.001177 -0.000000 -0.049019 0.233705 -0.003461 13 C -0.000247 -0.060968 0.000034 -0.061554 -0.015584 0.000020 14 C 0.003433 0.000088 -0.000000 -0.003530 -0.000093 -0.006403 15 C 0.313353 -0.000028 0.000000 -0.002945 0.000467 0.457269 16 C -0.000063 0.267981 0.003211 0.003070 0.000590 -0.000001 17 C 0.000004 0.002873 0.003121 -0.007268 0.000302 0.000003 18 C -0.085569 -0.000000 0.000000 0.000306 -0.000005 0.437647 19 C -0.000001 -0.039776 -0.039425 -0.000047 0.000043 0.000000 20 C -0.000000 -0.000011 -0.042465 0.000915 0.000016 0.000000 21 C -0.000003 0.000772 0.000000 -0.000180 0.377907 -0.000000 22 C 0.323219 0.000000 0.000000 -0.000013 -0.000001 -0.117302 23 C -0.000000 0.002387 0.288135 -0.000017 0.000018 0.000000 24 C 0.003675 0.000000 -0.000000 0.000021 -0.000000 -0.071124 25 C 0.000000 -0.000002 0.000000 0.000161 -0.120172 -0.000000 26 C 0.000234 0.000000 0.000000 0.000000 0.000000 0.004863 27 C 0.000111 -0.000000 0.000000 -0.000097 0.000000 -0.008698 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000760 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000903 0.010253 0.000000 0.003199 0.000005 0.003859 33 H -0.002171 0.000201 0.000000 -0.000527 -0.037259 0.001625 34 H 0.002180 0.008675 0.000000 0.003591 -0.033427 0.000212 35 H 0.000223 -0.000001 -0.000000 0.006641 -0.000002 0.007321 36 H -0.000163 0.000005 0.000000 -0.000451 -0.000001 0.000285 37 H 0.000819 0.000000 0.000000 0.000226 0.000001 -0.000336 38 H 0.000006 0.000002 0.000000 0.293341 -0.006395 -0.000009 39 H -0.000000 -0.000020 -0.000021 0.016838 0.000033 -0.000000 40 H 0.000000 -0.000777 -0.001745 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001133 0.000003 -0.000001 0.000000 42 H -0.000000 0.001771 -0.000000 -0.000000 -0.045003 -0.000000 43 H -0.029898 0.000000 -0.000000 -0.000000 0.000000 0.003948 44 H 0.000000 -0.000000 0.000000 0.000003 0.005017 0.000000 45 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000011 46 H 0.000098 -0.000000 -0.000000 0.000418 -0.000000 0.013812 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 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003965 -0.062944 0.003550 2 F -0.000007 0.000027 0.000000 0.001178 -0.005285 -0.001177 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013161 -0.000009 -0.000000 0.229319 -0.067119 -0.049019 5 N 0.261006 -0.083406 0.000000 -0.044729 0.003893 0.233705 6 N 0.000002 0.000000 -0.000000 -0.003460 -0.065997 -0.003461 7 N 6.847172 -0.066952 -0.000000 -0.000090 0.000076 -0.059260 8 N -0.066952 6.741531 0.000000 -0.000124 0.000000 0.005321 9 N -0.000000 0.000000 6.698951 -0.000000 0.000000 0.000000 10 C -0.000090 -0.000124 -0.000000 4.935530 0.354585 0.339442 11 C 0.000076 0.000000 0.000000 0.354585 5.127835 -0.054563 12 C -0.059260 0.005321 0.000000 0.339442 -0.054563 5.029135 13 C -0.001005 -0.000768 -0.000000 0.283009 -0.071244 -0.071493 14 C -0.000001 0.000000 -0.000000 -0.045435 0.358199 0.005440 15 C -0.000019 0.000000 0.000000 -0.044601 0.319043 -0.008675 16 C 0.000074 -0.000320 0.000000 -0.047448 0.001097 -0.005360 17 C 0.000796 -0.000117 -0.000000 -0.041971 -0.004234 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35 H -0.000000 -0.000000 0.000000 0.000159 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 0.000001 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 -0.000094 -0.000000 -0.000000 0.000000 0.000000 43 H 0.478606 -0.000000 0.001643 -0.000008 -0.000000 0.000000 44 H -0.000000 0.504880 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001643 -0.000000 0.553791 -0.000130 -0.004120 0.000015 46 H -0.000008 -0.000000 -0.000130 0.517272 0.000014 -0.003912 47 H -0.000000 -0.000000 -0.004120 0.000014 0.526235 -0.000132 48 H 0.000000 0.000000 0.000015 -0.003912 -0.000132 0.525571 Mulliken charges: 1 1 S 0.280097 2 F -0.307783 3 F -0.299321 4 O -0.592730 5 N -0.298337 6 N -0.453395 7 N -0.324595 8 N -0.498550 9 N -0.493709 10 C 0.235329 11 C -0.126256 12 C -0.086909 13 C 0.001781 14 C -0.346523 15 C 0.039826 16 C 0.314009 17 C -0.145224 18 C 0.242438 19 C -0.220255 20 C -0.174839 21 C 0.271948 22 C -0.380981 23 C 0.353964 24 C 0.064126 25 C 0.216630 26 C -0.149836 27 C -0.142544 28 C -0.111665 29 C -0.106501 30 C 0.048941 31 C 0.250241 32 H 0.138544 33 H 0.183933 34 H 0.162883 35 H 0.162242 36 H 0.130112 37 H 0.133676 38 H 0.359373 39 H 0.160443 40 H 0.171688 41 H 0.158848 42 H 0.185828 43 H 0.188238 44 H 0.166790 45 H 0.141412 46 H 0.168933 47 H 0.163479 48 H 0.164199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280097 2 F -0.307783 3 F -0.299321 4 O -0.233357 5 N -0.298337 6 N -0.453395 7 N -0.324595 8 N -0.498550 9 N -0.493709 10 C 0.235329 11 C 0.012288 12 C 0.259907 13 C 0.001781 14 C 0.079507 15 C 0.039826 16 C 0.314009 17 C 0.015220 18 C 0.242438 19 C -0.048567 20 C -0.015991 21 C 0.457776 22 C -0.192743 23 C 0.353964 24 C 0.064126 25 C 0.383420 26 C -0.008423 27 C 0.026389 28 C 0.051814 29 C 0.057699 30 C 0.048941 31 C 0.250241 Electronic spatial extent (au): = 17285.4604 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3457 Y= -2.7815 Z= 4.2509 Tot= 6.6852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.8886 YY= -190.2468 ZZ= -167.7151 XY= -2.5843 XZ= 24.6331 YZ= -5.9162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6050 YY= 11.0367 ZZ= 33.5684 XY= -2.5843 XZ= 24.6331 YZ= -5.9162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -531.9935 YYY= 20.5922 ZZZ= -44.8894 XYY= 10.0442 XXY= -124.1056 XXZ= 200.7646 XZZ= -27.8956 YZZ= 14.5105 YYZ= -38.0766 XYZ= 21.8781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25014.0647 YYYY= -2703.2126 ZZZZ= -1996.2540 XXXY= -375.3451 XXXZ= 1568.4264 YYYX= 438.0168 YYYZ= 38.1904 ZZZX= 69.9718 ZZZY= 126.7555 XXYY= -3821.4616 XXZZ= -3418.0450 YYZZ= -794.7983 XXYZ= 37.9189 YYXZ= 64.3713 ZZXY= 15.8409 N-N= 3.111018892251D+03 E-N=-1.042216921059D+04 KE= 1.782476372461D+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 0.000501703 0.000234036 -0.000685233 2 9 -0.000128465 0.000006169 -0.000707654 3 9 -0.001284605 -0.000143092 -0.000339697 4 8 0.000615186 0.000630809 -0.000725354 5 7 -0.001147643 0.000498688 0.000457930 6 7 0.000487800 0.000173875 -0.000880963 7 7 -0.000557232 0.000675324 0.000258750 8 7 -0.000234124 0.000629670 -0.000590980 9 7 0.000519035 0.000157571 -0.000245298 10 6 -0.000605723 -0.000393914 0.000913650 11 6 -0.000269615 -0.000039476 0.000283769 12 6 0.000242788 -0.000699161 0.000440709 13 6 0.000133500 0.000062052 -0.000214349 14 6 -0.000092477 -0.000005618 0.000214150 15 6 -0.000981568 -0.000344621 0.001163005 16 6 0.000159414 -0.000157352 0.000858224 17 6 0.000351445 0.000015008 0.000079807 18 6 0.000071886 -0.000025750 0.000340906 19 6 -0.000448541 -0.000021371 0.000043023 20 6 -0.000562883 0.000039768 -0.000456929 21 6 0.001143177 -0.002316845 0.001413026 22 6 0.000051614 -0.000067632 0.000046627 23 6 0.001908343 0.000173966 0.000548565 24 6 -0.000266487 0.000023204 0.000033801 25 6 0.000576732 0.000867876 -0.001623434 26 6 0.000189375 -0.000284264 0.000685099 27 6 0.000101752 0.000013642 -0.000057155 28 6 0.000766128 -0.000021928 0.000344198 29 6 0.000005506 0.000373250 -0.001162291 30 6 -0.000398632 -0.000117312 0.000201830 31 6 -0.000859698 -0.000228196 0.000321057 32 1 0.000219540 -0.000014099 -0.000232055 33 1 -0.000166752 0.000187747 0.000194344 34 1 0.000098321 0.000163896 -0.000108456 35 1 -0.000106347 -0.000259321 -0.000202510 36 1 0.000080752 -0.000020529 -0.000043229 37 1 -0.000068749 0.000039463 0.000004235 38 1 -0.000264994 -0.000086943 -0.000341098 39 1 -0.000313934 0.000081401 -0.000206629 40 1 0.000027198 -0.000034514 0.000149949 41 1 0.000180186 0.000033479 -0.000135737 42 1 0.000138364 -0.000013021 0.000064748 43 1 -0.000006538 -0.000090474 0.000212622 44 1 0.000036088 0.000068969 -0.000158604 45 1 0.000143588 0.000146826 -0.000140254 46 1 0.000452746 0.000214164 -0.000251804 47 1 -0.000188534 -0.000104434 0.000247891 48 1 -0.000248627 -0.000020981 -0.000012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316845 RMS 0.000510858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984262 RMS 0.000328451 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=-1.51989924D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03798327 RMS(Int)= 0.00029770 Iteration 2 RMS(Cart)= 0.00058155 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00048 0.00000 -0.00155 -0.00155 3.30174 R2 3.24584 -0.00039 0.00000 -0.00138 -0.00138 3.24446 R3 2.55841 -0.00071 0.00000 -0.00131 -0.00131 2.55710 R4 2.52650 0.00134 0.00000 0.00231 0.00231 2.52880 R5 2.65348 0.00121 0.00000 0.00268 0.00268 2.65617 R6 1.83928 0.00001 0.00000 0.00001 0.00001 1.83929 R7 2.54789 0.00093 0.00000 0.00149 0.00149 2.54938 R8 2.73803 0.00040 0.00000 0.00104 0.00104 2.73906 R9 2.53983 -0.00116 0.00000 -0.00214 -0.00214 2.53768 R10 2.44409 0.00129 0.00000 0.00197 0.00197 2.44606 R11 2.60690 0.00078 0.00000 0.00168 0.00168 2.60859 R12 2.49906 -0.00042 0.00000 -0.00071 -0.00071 2.49835 R13 2.49270 0.00198 0.00000 0.00331 0.00331 2.49601 R14 2.55913 0.00080 0.00000 0.00165 0.00165 2.56078 R15 2.18721 0.00060 0.00000 0.00046 0.00046 2.18767 R16 2.94120 0.00033 0.00000 0.00122 0.00122 2.94243 R17 2.92426 0.00030 0.00000 0.00109 0.00109 2.92535 R18 2.89462 0.00006 0.00000 0.00020 0.00020 2.89482 R19 2.89248 0.00015 0.00000 0.00053 0.00053 2.89301 R20 2.84689 0.00038 0.00000 0.00120 0.00120 2.84809 R21 2.07105 -0.00029 0.00000 -0.00084 -0.00084 2.07021 R22 2.06569 -0.00010 0.00000 -0.00028 -0.00028 2.06540 R23 2.06027 -0.00019 0.00000 -0.00054 -0.00054 2.05973 R24 2.63178 0.00020 0.00000 0.00042 0.00042 2.63221 R25 2.63662 0.00035 0.00000 0.00077 0.00077 2.63739 R26 2.06042 -0.00003 0.00000 -0.00010 -0.00010 2.06032 R27 2.06456 -0.00005 0.00000 -0.00015 -0.00015 2.06440 R28 2.06381 -0.00006 0.00000 -0.00016 -0.00016 2.06365 R29 2.61442 0.00008 0.00000 0.00015 0.00015 2.61457 R30 2.62935 0.00014 0.00000 0.00030 0.00030 2.62965 R31 2.04808 -0.00005 0.00000 -0.00013 -0.00013 2.04794 R32 2.58513 0.00000 0.00000 -0.00006 -0.00006 2.58507 R33 2.78691 0.00024 0.00000 0.00069 0.00069 2.78760 R34 2.62094 0.00007 0.00000 0.00014 0.00014 2.62108 R35 2.04561 0.00010 0.00000 0.00028 0.00028 2.04588 R36 2.61853 0.00009 0.00000 0.00019 0.00019 2.61872 R37 2.04685 0.00007 0.00000 0.00020 0.00020 2.04705 R38 2.04324 0.00001 0.00000 0.00003 0.00003 2.04327 R39 2.04011 0.00016 0.00000 0.00044 0.00044 2.04056 R40 2.64547 0.00059 0.00000 0.00131 0.00131 2.64678 R41 2.64551 0.00074 0.00000 0.00162 0.00162 2.64713 R42 2.04121 0.00016 0.00000 0.00044 0.00044 2.04165 R43 2.61856 -0.00005 0.00000 -0.00010 -0.00010 2.61846 R44 2.05061 -0.00018 0.00000 -0.00052 -0.00052 2.05009 R45 2.62062 -0.00017 0.00000 -0.00036 -0.00036 2.62027 R46 2.04858 -0.00024 0.00000 -0.00068 -0.00068 2.04789 R47 2.64437 0.00052 0.00000 0.00113 0.00113 2.64550 R48 2.04897 -0.00002 0.00000 -0.00006 -0.00006 2.04890 R49 2.64291 0.00033 0.00000 0.00071 0.00071 2.64362 R50 2.04915 -0.00000 0.00000 -0.00001 -0.00001 2.04913 R51 2.71888 -0.00035 0.00000 -0.00087 -0.00087 2.71801 A1 1.55772 0.00057 0.00000 0.00174 0.00174 1.55945 A2 1.87792 0.00020 0.00000 0.00128 0.00128 1.87919 A3 2.09579 0.00012 0.00000 0.00081 0.00081 2.09660 A4 1.91088 0.00031 0.00000 0.00100 0.00100 1.91187 A5 2.26779 -0.00043 0.00000 -0.00139 -0.00139 2.26639 A6 1.95325 -0.00030 0.00000 -0.00051 -0.00050 1.95275 A7 1.79079 0.00085 0.00000 0.00291 0.00291 1.79370 A8 1.78947 0.00070 0.00000 0.00391 0.00391 1.79339 A9 1.87080 0.00027 0.00000 0.00274 0.00274 1.87354 A10 1.90134 0.00011 0.00000 0.00156 0.00156 1.90290 A11 1.93087 -0.00025 0.00000 -0.00211 -0.00211 1.92876 A12 1.92184 -0.00023 0.00000 -0.00101 -0.00101 1.92083 A13 1.90810 -0.00002 0.00000 -0.00094 -0.00094 1.90716 A14 1.93002 0.00013 0.00000 -0.00015 -0.00015 1.92987 A15 1.93651 0.00013 0.00000 0.00215 0.00214 1.93865 A16 1.94559 0.00009 0.00000 0.00269 0.00268 1.94827 A17 1.85823 -0.00004 0.00000 -0.00135 -0.00135 1.85688 A18 1.91795 0.00005 0.00000 0.00191 0.00190 1.91985 A19 1.91905 -0.00020 0.00000 -0.00410 -0.00410 1.91495 A20 1.88491 -0.00004 0.00000 -0.00163 -0.00163 1.88328 A21 1.92958 -0.00000 0.00000 0.00009 0.00009 1.92967 A22 1.90141 -0.00019 0.00000 -0.00170 -0.00170 1.89971 A23 1.87968 -0.00001 0.00000 -0.00060 -0.00060 1.87908 A24 1.88807 0.00027 0.00000 0.00263 0.00263 1.89070 A25 1.95202 0.00001 0.00000 0.00035 0.00035 1.95237 A26 1.91265 -0.00008 0.00000 -0.00087 -0.00088 1.91178 A27 2.13616 -0.00028 0.00000 -0.00116 -0.00116 2.13500 A28 2.11230 0.00024 0.00000 0.00091 0.00091 2.11321 A29 2.03472 0.00004 0.00000 0.00025 0.00025 2.03497 A30 1.90913 0.00051 0.00000 0.00357 0.00357 1.91271 A31 1.92950 0.00002 0.00000 -0.00015 -0.00016 1.92934 A32 1.92059 -0.00012 0.00000 -0.00090 -0.00090 1.91968 A33 1.90605 -0.00024 0.00000 -0.00120 -0.00120 1.90485 A34 1.90046 -0.00014 0.00000 -0.00039 -0.00039 1.90006 A35 1.89779 -0.00003 0.00000 -0.00097 -0.00097 1.89682 A36 1.98893 -0.00031 0.00000 -0.00091 -0.00091 1.98801 A37 2.11624 -0.00013 0.00000 -0.00066 -0.00066 2.11557 A38 2.17800 0.00044 0.00000 0.00161 0.00160 2.17960 A39 2.07505 -0.00009 0.00000 -0.00036 -0.00036 2.07470 A40 2.04774 0.00008 0.00000 0.00030 0.00030 2.04804 A41 2.16037 0.00001 0.00000 0.00007 0.00007 2.16044 A42 2.12715 -0.00001 0.00000 0.00004 0.00004 2.12720 A43 2.05639 0.00038 0.00000 0.00234 0.00234 2.05873 A44 2.09960 -0.00037 0.00000 -0.00236 -0.00236 2.09723 A45 2.00221 0.00007 0.00000 0.00034 0.00033 2.00254 A46 2.07172 0.00067 0.00000 0.00266 0.00266 2.07438 A47 2.20921 -0.00074 0.00000 -0.00296 -0.00296 2.20624 A48 2.04411 -0.00020 0.00000 -0.00091 -0.00091 2.04320 A49 2.11577 -0.00003 0.00000 -0.00032 -0.00032 2.11545 A50 2.12331 0.00022 0.00000 0.00123 0.00123 2.12454 A51 2.06947 -0.00024 0.00000 -0.00104 -0.00104 2.06843 A52 2.12704 -0.00010 0.00000 -0.00085 -0.00085 2.12620 A53 2.08667 0.00034 0.00000 0.00189 0.00189 2.08856 A54 1.92845 -0.00075 0.00000 -0.00310 -0.00311 1.92534 A55 2.13792 0.00026 0.00000 0.00086 0.00086 2.13878 A56 2.21681 0.00048 0.00000 0.00225 0.00225 2.21905 A57 1.92264 -0.00003 0.00000 -0.00063 -0.00063 1.92200 A58 2.11267 -0.00014 0.00000 -0.00069 -0.00069 2.11198 A59 2.24783 0.00018 0.00000 0.00132 0.00132 2.24916 A60 2.06835 -0.00015 0.00000 -0.00061 -0.00061 2.06774 A61 2.08429 -0.00025 0.00000 -0.00098 -0.00099 2.08330 A62 2.13055 0.00040 0.00000 0.00159 0.00159 2.13214 A63 2.12205 -0.00067 0.00000 -0.00273 -0.00273 2.11932 A64 2.08069 0.00064 0.00000 0.00253 0.00253 2.08321 A65 2.08044 0.00003 0.00000 0.00020 0.00020 2.08065 A66 2.00495 -0.00111 0.00000 -0.00465 -0.00465 2.00030 A67 2.12364 0.00047 0.00000 0.00179 0.00179 2.12544 A68 2.15458 0.00064 0.00000 0.00285 0.00285 2.15743 A69 2.10633 -0.00008 0.00000 -0.00028 -0.00028 2.10605 A70 2.09739 0.00020 0.00000 0.00112 0.00112 2.09851 A71 2.07937 -0.00011 0.00000 -0.00083 -0.00083 2.07854 A72 2.10296 0.00020 0.00000 0.00096 0.00096 2.10392 A73 2.07132 0.00041 0.00000 0.00273 0.00273 2.07404 A74 2.10891 -0.00061 0.00000 -0.00369 -0.00369 2.10523 A75 2.08902 -0.00029 0.00000 -0.00122 -0.00122 2.08780 A76 2.10603 -0.00019 0.00000 -0.00148 -0.00148 2.10454 A77 2.08812 0.00048 0.00000 0.00271 0.00271 2.09082 A78 2.09179 -0.00052 0.00000 -0.00232 -0.00232 2.08947 A79 2.10437 0.00000 0.00000 -0.00044 -0.00044 2.10393 A80 2.08703 0.00051 0.00000 0.00276 0.00276 2.08978 A81 2.09580 0.00065 0.00000 0.00266 0.00266 2.09846 A82 2.09188 -0.00021 0.00000 -0.00088 -0.00088 2.09100 A83 2.09550 -0.00044 0.00000 -0.00178 -0.00178 2.09373 A84 3.14033 0.00001 0.00000 0.00035 0.00035 3.14068 A85 3.14113 0.00001 0.00000 0.00045 0.00045 3.14158 D1 0.00683 -0.00004 0.00000 -0.00146 -0.00146 0.00537 D2 -3.12781 -0.00011 0.00000 -0.00672 -0.00671 -3.13452 D3 -0.00736 0.00004 0.00000 0.00238 0.00238 -0.00497 D4 3.12446 0.00005 0.00000 0.00238 0.00238 3.12684 D5 -2.86137 -0.00023 0.00000 -0.01575 -0.01575 -2.87713 D6 -0.78226 -0.00030 0.00000 -0.01456 -0.01456 -0.79682 D7 1.34280 -0.00022 0.00000 -0.01507 -0.01507 1.32773 D8 3.02981 -0.00004 0.00000 -0.00022 -0.00023 3.02958 D9 0.01617 -0.00005 0.00000 -0.00314 -0.00314 0.01303 D10 -1.02410 -0.00013 0.00000 -0.00507 -0.00507 -1.02917 D11 1.04847 0.00007 0.00000 -0.00284 -0.00284 1.04563 D12 3.12170 -0.00014 0.00000 -0.00517 -0.00517 3.11653 D13 1.95996 -0.00005 0.00000 -0.00123 -0.00123 1.95873 D14 -2.25066 0.00015 0.00000 0.00100 0.00099 -2.24966 D15 -0.17743 -0.00006 0.00000 -0.00133 -0.00133 -0.17876 D16 -0.02229 0.00008 0.00000 0.00357 0.00356 -0.01873 D17 3.12270 0.00009 0.00000 0.00397 0.00397 3.12667 D18 -3.01938 0.00001 0.00000 0.00003 0.00003 -3.01935 D19 0.12562 0.00003 0.00000 0.00044 0.00044 0.12605 D20 -0.00420 0.00002 0.00000 0.00008 0.00008 -0.00412 D21 3.13015 0.00009 0.00000 0.00555 0.00555 3.13570 D22 -0.00175 0.00002 0.00000 0.00187 0.00187 0.00012 D23 -3.13282 -0.00003 0.00000 -0.00148 -0.00148 -3.13430 D24 -0.00541 0.00003 0.00000 0.00191 0.00191 -0.00350 D25 3.13036 0.00004 0.00000 0.00168 0.00168 3.13204 D26 0.01749 -0.00004 0.00000 -0.00217 -0.00217 0.01532 D27 -3.12769 -0.00006 0.00000 -0.00260 -0.00261 -3.13030 D28 -0.00737 0.00001 0.00000 0.00011 0.00011 -0.00727 D29 3.14015 0.00000 0.00000 0.00035 0.00035 3.14050 D30 -0.89314 -0.00010 0.00000 -0.03061 -0.03061 -0.92375 D31 1.25064 0.00012 0.00000 -0.02471 -0.02471 1.22593 D32 -2.98092 0.00009 0.00000 -0.02604 -0.02604 -3.00695 D33 -2.95899 -0.00026 0.00000 -0.03352 -0.03352 -2.99251 D34 -0.81522 -0.00004 0.00000 -0.02762 -0.02762 -0.84283 D35 1.23641 -0.00007 0.00000 -0.02894 -0.02894 1.20747 D36 1.20048 -0.00026 0.00000 -0.03207 -0.03207 1.16841 D37 -2.93893 -0.00004 0.00000 -0.02617 -0.02617 -2.96510 D38 -0.88729 -0.00007 0.00000 -0.02750 -0.02750 -0.91479 D39 1.29117 -0.00017 0.00000 -0.00625 -0.00625 1.28492 D40 -0.78948 -0.00010 0.00000 -0.00584 -0.00584 -0.79533 D41 -2.89751 -0.00018 0.00000 -0.00672 -0.00672 -2.90423 D42 -2.94503 0.00009 0.00000 -0.00260 -0.00260 -2.94764 D43 1.25750 0.00016 0.00000 -0.00219 -0.00219 1.25530 D44 -0.85053 0.00008 0.00000 -0.00307 -0.00307 -0.85360 D45 -0.83441 -0.00001 0.00000 -0.00455 -0.00455 -0.83896 D46 -2.91507 0.00006 0.00000 -0.00414 -0.00414 -2.91921 D47 1.26009 -0.00002 0.00000 -0.00501 -0.00501 1.25507 D48 -3.02744 -0.00008 0.00000 -0.03289 -0.03289 -3.06033 D49 0.12011 -0.00009 0.00000 -0.03349 -0.03349 0.08663 D50 1.19943 -0.00024 0.00000 -0.03440 -0.03441 1.16503 D51 -1.93620 -0.00025 0.00000 -0.03500 -0.03500 -1.97121 D52 -0.91933 -0.00003 0.00000 -0.03243 -0.03243 -0.95176 D53 2.22822 -0.00004 0.00000 -0.03303 -0.03303 2.19519 D54 1.11132 0.00011 0.00000 0.00453 0.00453 1.11585 D55 -0.98818 0.00007 0.00000 0.00382 0.00382 -0.98436 D56 -3.08478 0.00018 0.00000 0.00571 0.00571 -3.07907 D57 -1.04835 -0.00013 0.00000 -0.00172 -0.00172 -1.05007 D58 3.13533 -0.00017 0.00000 -0.00243 -0.00243 3.13291 D59 1.03873 -0.00007 0.00000 -0.00054 -0.00054 1.03819 D60 -3.12084 0.00001 0.00000 0.00163 0.00163 -3.11921 D61 1.06284 -0.00003 0.00000 0.00092 0.00092 1.06376 D62 -1.03376 0.00008 0.00000 0.00281 0.00281 -1.03095 D63 1.86394 -0.00005 0.00000 0.00196 0.00196 1.86590 D64 -1.26991 -0.00012 0.00000 -0.00388 -0.00389 -1.27380 D65 -2.26488 0.00022 0.00000 0.00792 0.00793 -2.25696 D66 0.88445 0.00014 0.00000 0.00208 0.00208 0.88653 D67 -0.17151 -0.00003 0.00000 0.00308 0.00308 -0.16843 D68 2.97782 -0.00010 0.00000 -0.00277 -0.00277 2.97505 D69 0.01006 -0.00006 0.00000 -0.00265 -0.00265 0.00742 D70 -3.13897 -0.00002 0.00000 -0.00096 -0.00096 -3.13993 D71 -3.13724 -0.00005 0.00000 -0.00207 -0.00207 -3.13931 D72 -0.00309 -0.00001 0.00000 -0.00039 -0.00039 -0.00348 D73 3.13624 0.00002 0.00000 0.00110 0.00110 3.13734 D74 0.00470 -0.00004 0.00000 -0.00158 -0.00158 0.00312 D75 0.00028 0.00001 0.00000 0.00054 0.00054 0.00081 D76 -3.13127 -0.00004 0.00000 -0.00214 -0.00214 -3.13341 D77 3.13748 0.00004 0.00000 0.00196 0.00196 3.13945 D78 -0.00179 0.00003 0.00000 0.00122 0.00122 -0.00057 D79 0.00322 0.00001 0.00000 0.00031 0.00031 0.00353 D80 -3.13605 -0.00001 0.00000 -0.00044 -0.00044 -3.13648 D81 0.00218 -0.00001 0.00000 -0.00061 -0.00061 0.00157 D82 -3.14034 -0.00001 0.00000 -0.00054 -0.00054 -3.14088 D83 3.13348 0.00005 0.00000 0.00215 0.00215 3.13563 D84 -0.00904 0.00005 0.00000 0.00223 0.00222 -0.00682 D85 0.00682 -0.00005 0.00000 -0.00293 -0.00293 0.00389 D86 -3.12403 -0.00005 0.00000 -0.00290 -0.00290 -3.12693 D87 3.13692 0.00001 0.00000 0.00077 0.00076 3.13769 D88 0.00607 0.00001 0.00000 0.00079 0.00079 0.00686 D89 -2.95249 0.00003 0.00000 0.00198 0.00198 -2.95051 D90 0.19008 0.00003 0.00000 0.00198 0.00198 0.19206 D91 0.20101 -0.00003 0.00000 -0.00184 -0.00184 0.19917 D92 -2.93962 -0.00003 0.00000 -0.00183 -0.00183 -2.94145 D93 3.14007 0.00002 0.00000 0.00067 0.00067 3.14074 D94 -0.00053 -0.00001 0.00000 -0.00038 -0.00038 -0.00091 D95 -0.00386 0.00003 0.00000 0.00142 0.00142 -0.00244 D96 3.13873 0.00001 0.00000 0.00037 0.00037 3.13910 D97 3.14054 -0.00001 0.00000 -0.00053 -0.00053 3.14001 D98 -0.00206 0.00001 0.00000 0.00053 0.00053 -0.00153 D99 -0.00015 -0.00001 0.00000 -0.00060 -0.00060 -0.00075 D100 3.14044 0.00001 0.00000 0.00046 0.00045 3.14090 D101 -3.13107 -0.00001 0.00000 -0.00070 -0.00070 -3.13177 D102 0.02627 -0.00004 0.00000 -0.00191 -0.00191 0.02436 D103 0.00955 -0.00002 0.00000 -0.00070 -0.00070 0.00885 D104 -3.11629 -0.00004 0.00000 -0.00191 -0.00191 -3.11820 D105 3.13247 0.00002 0.00000 0.00091 0.00091 3.13338 D106 -0.00752 0.00003 0.00000 0.00154 0.00154 -0.00597 D107 -0.00817 0.00002 0.00000 0.00092 0.00092 -0.00725 D108 3.13502 0.00003 0.00000 0.00155 0.00155 3.13657 D109 -0.00444 -0.00000 0.00000 0.00001 0.00001 -0.00443 D110 -3.13875 -0.00001 0.00000 -0.00038 -0.00038 -3.13913 D111 3.12156 0.00003 0.00000 0.00123 0.00123 3.12279 D112 -0.01275 0.00002 0.00000 0.00083 0.00083 -0.01191 D113 0.00174 -0.00001 0.00000 -0.00045 -0.00045 0.00128 D114 -3.13878 0.00000 0.00000 0.00009 0.00009 -3.13869 D115 -3.14149 -0.00002 0.00000 -0.00109 -0.00109 3.14060 D116 0.00118 -0.00001 0.00000 -0.00054 -0.00054 0.00063 D117 -0.00212 0.00001 0.00000 0.00046 0.00046 -0.00166 D118 -3.14006 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D119 3.13226 0.00002 0.00000 0.00083 0.00083 3.13310 D120 -0.00568 0.00001 0.00000 0.00035 0.00035 -0.00532 D121 0.00347 -0.00000 0.00000 -0.00024 -0.00024 0.00322 D122 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14154 D123 -3.13919 -0.00002 0.00000 -0.00079 -0.00079 -3.13998 D124 -0.00126 -0.00001 0.00000 -0.00030 -0.00030 -0.00156 Item Value Threshold Converged? Maximum Force 0.001984 0.000002 NO RMS Force 0.000328 0.000001 NO Maximum Displacement 0.184344 0.000006 NO RMS Displacement 0.037979 0.000004 NO Predicted change in Energy=-7.722195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753877 -1.559346 2.626428 2 9 0 -3.554396 -0.956720 1.736723 3 9 0 -6.931391 -0.998524 -1.501722 4 8 0 -0.781481 0.296865 -1.219105 5 7 0 -2.189654 2.009616 0.781131 6 7 0 1.562086 -1.044288 0.251015 7 7 0 -1.962931 2.749378 -0.324015 8 7 0 -3.803993 3.483474 0.747369 9 7 0 8.671532 0.802958 -1.747009 10 6 0 -1.504971 -0.182294 -0.113379 11 6 0 -0.872378 -1.543447 0.300800 12 6 0 -1.384271 0.834378 1.047740 13 6 0 -2.974415 -0.400586 -0.487173 14 6 0 -0.787921 -2.497404 -0.893574 15 6 0 0.493513 -1.358597 0.910432 16 6 0 -3.932571 -0.781382 0.449369 17 6 0 -3.416810 -0.230492 -1.799876 18 6 0 2.663298 -0.937354 1.076496 19 6 0 -5.266242 -0.988524 0.144937 20 6 0 -4.746499 -0.429167 -2.158862 21 6 0 -3.297055 2.452153 1.398515 22 6 0 2.412779 -1.179617 2.399320 23 6 0 -5.648074 -0.804669 -1.175750 24 6 0 3.964697 -0.575191 0.483861 25 6 0 -2.955766 3.622068 -0.300304 26 6 0 5.153506 -0.670605 1.218267 27 6 0 4.014233 -0.124818 -0.841638 28 6 0 6.366035 -0.315213 0.649551 29 6 0 5.222972 0.231380 -1.420166 30 6 0 6.402832 0.138679 -0.674253 31 6 0 7.659540 0.506854 -1.269118 32 1 0 -1.528786 -1.968757 1.067857 33 1 0 -0.337195 1.135892 1.133137 34 1 0 -1.720067 0.411128 1.994374 35 1 0 -0.116380 -2.082803 -1.645794 36 1 0 -1.775337 -2.644703 -1.337115 37 1 0 -0.401403 -3.466403 -0.570797 38 1 0 -1.002711 1.238006 -1.331571 39 1 0 -2.688038 0.058135 -2.548236 40 1 0 -5.977066 -1.279780 0.907824 41 1 0 -5.088736 -0.297516 -3.178167 42 1 0 -3.679998 1.998290 2.302101 43 1 0 3.095551 -1.147368 3.235252 44 1 0 -3.063510 4.382111 -1.060553 45 1 0 5.137121 -1.037924 2.238920 46 1 0 3.091329 -0.057844 -1.405699 47 1 0 7.285750 -0.391781 1.218606 48 1 0 5.260994 0.582567 -2.445371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440264 0.000000 3 F 8.741824 4.679036 0.000000 4 O 4.537727 4.242341 6.291208 0.000000 5 N 4.980662 3.402180 6.061715 2.986204 0.000000 6 N 2.561459 5.328544 8.672562 3.074452 4.866510 7 N 5.886533 4.529301 6.333984 2.865629 1.349073 8 N 7.052310 4.555924 5.909935 4.812180 2.186204 9 N 9.348620 12.833790 15.708491 9.481258 11.216634 10 C 3.808570 2.867534 5.660367 1.405583 2.464429 11 C 2.837869 3.098280 6.344893 2.388540 3.819711 12 C 3.576849 2.896925 6.374153 2.406422 1.449451 13 C 4.993736 2.364610 4.128498 2.414772 2.834347 14 C 3.955693 4.116498 6.352850 2.813175 5.008266 15 C 1.747207 4.150883 7.815199 2.983470 4.308244 16 C 5.225668 1.353160 3.584247 3.725022 3.307188 17 C 6.225162 3.613014 3.609855 2.749610 3.631197 18 C 2.536741 6.252678 9.935240 4.319674 5.685334 19 C 6.536472 2.337779 2.341860 4.860651 4.342693 20 C 7.377699 4.107920 2.351543 4.139038 4.596594 21 C 5.831804 3.435262 5.790245 4.222004 1.342884 22 C 1.716895 6.007986 10.127410 5.047405 5.828562 23 C 7.484054 3.590140 1.338185 4.989888 4.869317 24 C 3.983531 7.632298 11.083613 5.117302 6.681739 25 C 7.012436 5.047092 6.212799 4.077828 2.087206 26 C 4.704202 8.728013 12.391554 6.488517 7.829220 27 C 4.971446 8.038915 11.000262 4.828993 6.758506 28 C 6.078835 10.000421 13.487640 7.413063 8.866903 29 C 6.289232 9.403176 12.216704 6.008175 7.934410 30 C 6.759326 10.303353 13.408186 7.206680 8.913438 31 C 8.193452 11.701688 14.670226 8.443781 10.171945 32 H 2.794156 2.361079 6.060712 3.304801 4.043070 33 H 3.268741 3.885064 7.414960 2.536612 2.078198 34 H 3.225315 2.302640 6.431773 3.349694 2.060979 35 H 4.391267 4.952720 6.902231 2.507438 5.190022 36 H 4.825410 3.932279 5.414970 3.107169 5.130430 37 H 3.897920 4.643762 7.042570 3.837571 5.917123 38 H 5.155243 4.554377 6.338791 0.973312 2.543173 39 H 6.421850 4.487915 4.496417 2.336351 3.891189 40 H 6.952506 2.580848 2.606866 5.831273 5.018034 41 H 8.331966 5.190848 2.587906 4.769031 5.422506 42 H 5.693963 3.011231 5.832797 4.867766 2.129461 43 H 2.454350 6.819364 11.090566 6.079350 6.627417 44 H 7.966629 6.047217 6.641262 4.682096 3.127963 45 H 4.431126 8.706392 12.634989 6.983513 8.068103 46 H 4.896554 7.405974 10.067225 3.893494 6.078274 47 H 6.783107 10.867214 14.487768 8.455583 9.784752 48 H 7.115128 9.877774 12.330635 6.172265 8.243722 6 7 8 9 10 6 N 0.000000 7 N 5.210405 0.000000 8 N 7.038594 2.253058 0.000000 9 N 7.612400 10.904369 13.001762 0.000000 10 C 3.206659 2.974693 4.411830 10.353777 0.000000 11 C 2.485609 4.473035 5.836414 10.039191 1.557066 12 C 3.584017 2.425651 3.600415 10.436991 1.548028 13 C 4.641026 3.312400 4.159113 11.775559 1.531874 14 C 2.990680 5.406827 6.896397 10.054949 2.546095 15 C 1.294399 4.943019 6.476172 8.866471 2.534920 16 C 5.504518 4.116293 4.277188 12.891765 2.562973 17 C 5.445900 3.629263 4.520167 12.132552 2.549847 18 C 1.380406 6.079097 7.840784 6.862925 4.400044 19 C 6.829380 5.010359 4.743402 14.179225 3.855372 20 C 6.781160 4.606307 4.964197 13.480776 3.840892 21 C 6.095335 2.198941 1.320834 12.484440 3.526712 22 C 2.314563 6.480772 7.944912 7.764962 4.759945 23 C 7.353876 5.190085 5.048484 14.420885 4.322185 24 C 2.459026 6.844136 8.768965 5.387984 5.516189 25 C 6.518421 1.322070 1.355108 12.051323 4.075894 26 C 3.738116 8.044787 9.885086 4.831228 6.807867 27 C 2.837665 6.652475 8.756105 4.834346 5.567341 28 C 4.875275 8.928115 10.856753 3.508436 7.909012 29 C 4.221642 7.692793 9.836688 3.510854 6.866152 30 C 5.068368 8.770656 10.834572 2.595972 7.934164 31 C 6.472696 9.925427 12.014121 1.157663 9.262772 32 H 3.327967 4.938278 5.916596 10.938572 2.141806 33 H 3.023011 2.714709 4.204599 9.463786 2.157573 34 H 3.991249 3.301716 3.916259 11.051553 2.200236 35 H 2.737452 5.339179 7.092895 9.250149 2.808632 36 H 4.027639 5.491600 6.783441 11.008698 2.762984 37 H 3.224485 6.413674 7.849585 10.095993 3.494634 38 H 3.780427 2.054614 4.148651 9.692926 1.937398 39 H 5.207178 3.565912 4.882552 11.412123 2.717716 40 H 7.571372 5.819349 5.237994 15.032211 4.716668 41 H 7.520000 5.215400 5.599668 13.878192 4.716945 42 H 6.398726 3.226289 2.153681 13.053138 3.914107 43 H 3.356756 7.310353 8.673983 7.727759 5.771439 44 H 7.249976 2.102279 2.150452 12.287911 4.915280 45 H 4.090560 8.445297 10.129723 5.636359 7.098085 46 H 2.460967 5.881844 8.045006 5.656512 4.776145 47 H 5.841431 9.888613 11.756788 3.484633 8.893528 48 H 4.857888 7.834559 10.039066 3.488273 7.197325 11 12 13 14 15 11 C 0.000000 12 C 2.544407 0.000000 13 C 2.519046 2.531730 0.000000 14 C 1.530914 3.901937 3.056561 0.000000 15 C 1.507143 2.890340 3.859743 2.488653 0.000000 16 C 3.157150 3.076128 1.392903 3.825840 4.487313 17 C 3.551172 3.657059 1.395647 3.587664 4.889684 18 C 3.670158 4.418447 5.875116 4.269174 2.216526 19 C 4.431509 4.382662 2.449022 4.838449 5.822175 20 C 4.722327 4.814917 2.436317 4.642079 6.143463 21 C 4.800922 2.529621 3.434827 6.003960 5.397078 22 C 3.915152 4.505611 6.161217 4.777467 2.435652 23 C 5.053045 5.080394 2.790317 5.154228 6.509845 24 C 4.936428 5.560243 7.008900 5.308447 3.583965 25 C 5.602175 3.472467 4.027035 6.519161 6.178222 26 C 6.157506 6.710930 8.309305 6.564878 4.720554 27 C 5.215040 5.799453 7.003063 5.356543 4.121581 28 C 7.350158 7.845213 9.409753 7.636903 5.970195 29 C 6.577616 7.078829 8.274480 6.622266 5.507041 30 C 7.530535 8.005513 9.394604 7.661852 6.298660 31 C 8.914147 9.341607 10.701210 8.973640 7.718957 32 H 1.095507 2.806930 2.639531 2.162304 2.118200 33 H 2.856232 1.092965 3.455590 4.184681 2.638589 34 H 2.721604 1.089961 2.896609 4.203415 3.034270 35 H 2.156772 4.168048 3.512922 1.090274 2.725937 36 H 2.170453 4.236092 2.682583 1.092435 3.442850 37 H 2.163160 4.699193 4.003326 1.092035 2.727226 38 H 3.227708 2.443282 2.699187 3.767130 3.742674 39 H 3.738809 3.903000 2.130825 3.588751 4.908337 40 H 5.147411 5.057965 3.425626 5.626266 6.471060 41 H 5.606535 5.732586 3.423802 5.343771 7.000289 42 H 4.942857 2.863298 3.745999 6.227979 5.533862 43 H 4.950995 5.364824 7.159513 5.826762 3.495713 44 H 6.462706 4.455463 4.817768 7.248028 7.035120 45 H 6.334504 6.888612 8.581073 6.859207 4.840538 46 H 4.564004 5.181354 6.144463 4.611107 3.715518 47 H 8.289979 8.757963 10.400997 8.606922 6.867618 48 H 7.048379 7.511643 8.521918 6.963022 6.144787 16 17 18 19 20 16 C 0.000000 17 C 2.372465 0.000000 18 C 6.627450 6.763200 0.000000 19 C 1.383570 2.788783 7.984236 0.000000 20 C 2.754887 1.391552 8.101289 2.427037 0.000000 21 C 3.429359 4.176197 6.864274 4.157813 4.801856 22 C 6.650140 7.246943 1.367960 8.005381 8.520297 23 C 2.363156 2.386997 8.612149 1.387016 1.385766 24 C 7.900034 7.734398 1.475133 9.246402 9.104408 25 C 4.572366 4.159746 7.365988 5.176302 4.803485 26 C 9.119225 9.096878 2.508464 10.479707 10.462954 27 C 8.077714 7.493316 2.482837 9.372649 8.864431 28 C 10.311095 10.085183 3.778837 11.662670 11.462486 29 C 9.399192 8.660446 3.761807 10.675267 10.018600 30 C 10.436934 9.890838 4.266976 11.751977 11.262065 31 C 11.789393 11.113546 5.705268 13.088605 12.473075 32 H 2.751466 3.848388 4.317110 3.972558 4.809962 33 H 4.131611 4.466945 3.647535 5.457581 5.720894 34 H 2.950304 4.205584 4.677050 4.237310 5.207183 35 H 4.543866 3.787827 4.055801 5.561048 4.943254 36 H 3.364097 2.955841 5.333107 4.138337 3.796271 37 H 4.551838 4.590690 4.301402 5.506253 5.534132 38 H 3.979165 2.864205 4.895977 5.031423 4.180889 39 H 3.352504 1.083724 6.539608 3.872443 2.150893 40 H 2.153728 3.871377 8.648792 1.082634 3.412096 41 H 3.837951 2.167837 8.865979 3.398827 1.083255 42 H 3.350073 4.675784 7.096303 4.011307 5.189429 43 H 7.568989 8.282754 2.211601 8.915989 9.545158 44 H 5.449476 4.684818 8.103086 5.928656 5.214128 45 H 9.248114 9.493869 2.735168 10.612124 10.834991 46 H 7.300682 6.522350 2.667966 8.551003 7.882683 47 H 11.251410 11.121242 4.656705 12.611953 12.497348 48 H 9.734552 8.739680 4.632681 10.954484 10.062585 21 22 23 24 25 21 C 0.000000 22 C 6.840583 0.000000 23 C 4.770851 8.826044 0.000000 24 C 7.920508 2.538259 9.757681 0.000000 25 C 2.090733 7.691906 5.254610 8.131709 0.000000 26 C 9.010887 3.027468 11.064512 1.400615 9.300182 27 C 8.069325 3.765776 9.691956 1.400800 7.931776 28 C 10.079414 4.408755 12.161830 2.421047 10.163679 29 C 9.244872 4.947380 10.923039 2.420565 8.924270 30 C 10.185104 5.206273 12.098171 2.792015 9.992857 31 C 11.443227 6.620432 13.372412 4.230322 11.105309 32 H 4.772898 4.234557 4.832950 5.697494 5.930047 33 H 3.250191 3.811451 6.107551 4.675001 3.884937 34 H 2.647210 4.446895 5.192021 5.964144 4.135533 35 H 6.320628 4.855443 5.696860 4.843915 6.512910 36 H 5.981408 5.800666 4.290671 6.367638 6.460712 37 H 6.876940 4.687281 5.914250 5.341745 7.539520 38 H 3.767166 5.606248 5.077027 5.590940 3.249874 39 H 4.656078 7.213090 3.374902 7.338501 4.222143 40 H 4.620666 8.521977 2.162232 9.975713 5.883531 41 H 5.631769 9.389313 2.140032 9.769964 5.309877 42 H 1.081252 6.872444 4.881122 8.268626 3.151774 43 H 7.562775 1.079815 9.799253 2.941590 8.477388 44 H 3.134692 8.537756 5.796200 8.738177 1.080394 45 H 9.166365 2.732735 11.315247 2.160771 9.677706 46 H 7.414524 4.024546 8.774269 2.144961 7.164566 47 H 10.959748 5.075491 13.160061 3.406300 11.104355 48 H 9.566139 5.889707 11.069965 3.406053 9.019701 26 27 28 29 30 26 C 0.000000 27 C 2.416410 0.000000 28 C 1.385630 2.791213 0.000000 29 C 2.789217 1.386586 2.426744 0.000000 30 C 2.407778 2.408912 1.399939 1.398946 0.000000 31 C 3.722056 3.724247 2.455654 2.456739 1.438309 32 H 6.808880 6.145840 8.076967 7.524434 8.389685 33 H 5.780872 4.942070 6.875526 6.184897 7.049047 34 H 7.001321 6.419689 8.229288 7.739327 8.554373 35 H 6.161886 4.641372 7.100330 5.823661 6.955501 36 H 7.644338 6.333595 8.698006 7.566708 8.664239 37 H 6.471032 5.544131 7.564223 6.784440 7.700970 38 H 6.931340 5.221786 7.786896 6.307160 7.515494 39 H 8.729686 6.918553 9.609447 7.992911 9.282360 40 H 11.151552 10.208850 12.383426 11.538804 12.560927 41 H 11.152191 9.399640 12.077397 10.473854 11.769281 42 H 9.291313 8.578571 10.440594 9.810205 10.676156 43 H 2.920738 4.302397 4.251400 5.300923 5.279797 44 H 9.911726 8.393734 10.672658 9.274894 10.381116 45 H 1.084861 3.403599 2.135097 3.873941 3.387182 46 H 3.393118 1.083698 3.874789 2.151223 3.397011 47 H 2.150397 3.875397 1.084233 3.406832 2.154960 48 H 3.873531 2.150992 3.406710 1.084354 2.153530 31 32 33 34 35 31 C 0.000000 32 H 9.798747 0.000000 33 H 8.373428 3.326109 0.000000 34 H 9.931595 2.561030 1.783073 0.000000 35 H 8.204458 3.061339 4.258076 4.694926 0.000000 36 H 9.947554 2.510295 4.739546 4.521059 1.778525 37 H 9.014057 2.489804 4.908018 4.832621 1.775164 38 H 8.693278 4.039473 2.555019 3.501462 3.451390 39 H 10.435989 4.304449 4.498947 4.657990 3.465753 40 H 13.924373 4.504164 6.139575 4.707632 6.443094 41 H 12.915496 5.787487 6.574127 6.213315 5.500886 42 H 11.981783 4.678519 3.644797 2.540691 6.703773 43 H 6.622371 5.172695 4.627733 5.211417 5.917444 44 H 11.403724 6.871610 4.773154 5.187111 7.129039 45 H 4.588602 6.831702 5.993027 7.012887 6.616800 46 H 4.605007 5.578130 4.430065 5.910158 3.800987 47 H 2.671336 8.955759 7.774984 9.074757 8.115162 48 H 2.672514 8.059351 6.667204 8.275020 6.054723 36 37 38 39 40 36 H 0.000000 37 H 1.774860 0.000000 38 H 3.958840 4.803313 0.000000 39 H 3.099221 4.643419 2.390125 0.000000 40 H 4.955532 6.168927 6.008190 4.955005 0.000000 41 H 4.458405 6.229873 4.739552 2.507320 4.295265 42 H 6.199114 6.990394 4.577060 5.317326 4.238664 43 H 6.846466 5.665035 6.583436 8.267519 9.367328 44 H 7.149265 8.302159 3.769050 4.588131 6.664857 45 H 7.946813 6.668378 7.458270 9.238578 11.196225 46 H 5.511894 4.951214 4.294867 5.892362 9.438290 47 H 9.680426 8.470394 8.823728 10.670893 13.296143 48 H 7.820067 7.209087 6.395635 7.966976 11.874605 41 42 43 44 45 41 H 0.000000 42 H 6.106440 0.000000 43 H 10.432486 7.528214 0.000000 44 H 5.521298 4.167745 9.325401 0.000000 45 H 11.595740 9.325459 2.274349 10.368879 0.000000 46 H 8.373324 7.989140 4.767128 7.596997 4.292909 47 H 13.132722 11.275373 4.711214 11.622899 2.464781 48 H 10.412898 10.221747 6.320704 9.254816 4.958218 46 47 48 46 H 0.000000 47 H 4.958997 0.000000 48 H 2.489676 4.298107 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870704 0.0620228 0.0599811 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7810436901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.004676 -0.004079 -0.005632 Rot= 1.000000 0.000539 0.000102 -0.000262 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1470 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 820 245. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87346939 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027286 -0.000057867 -0.000156397 2 9 -0.000066004 0.000539103 -0.000146278 3 9 -0.000388119 -0.000074530 -0.000096414 4 8 0.000354446 -0.000265319 0.000261722 5 7 -0.000038716 0.000653297 -0.000386516 6 7 0.000445619 0.000190290 -0.000237383 7 7 0.000389614 -0.000537286 -0.000343918 8 7 -0.000738309 0.000647083 0.000218768 9 7 0.000035049 0.000024205 -0.000013083 10 6 -0.000124569 -0.000432488 0.000136679 11 6 -0.000119841 0.000272708 -0.000064175 12 6 0.000204210 -0.000342850 -0.000391261 13 6 -0.000076340 0.000185452 -0.000146275 14 6 0.000104793 0.000203798 0.000116783 15 6 -0.000163486 0.000180570 0.000252601 16 6 0.000190026 -0.000080700 0.000491352 17 6 0.000173012 0.000298012 0.000350388 18 6 -0.000192193 -0.000267059 -0.000276314 19 6 -0.000268553 -0.000053593 -0.000177183 20 6 -0.000300238 0.000002577 -0.000059061 21 6 0.000269099 -0.000050352 -0.000802035 22 6 -0.000084262 0.000096662 0.000117675 23 6 0.000660434 0.000142299 0.000216356 24 6 -0.000163180 0.000094293 -0.000184641 25 6 -0.000016291 -0.000781636 0.001058521 26 6 -0.000106873 -0.000032076 0.000014242 27 6 -0.000116397 -0.000209486 0.000509365 28 6 0.000173334 0.000089019 -0.000179821 29 6 0.000212960 0.000093406 -0.000149548 30 6 -0.000121005 -0.000059431 0.000187515 31 6 0.000038511 -0.000014086 -0.000043047 32 1 0.000209849 -0.000020902 -0.000225817 33 1 0.000002934 -0.000010262 0.000064487 34 1 -0.000278793 -0.000240306 0.000149104 35 1 0.000040842 -0.000001231 -0.000184596 36 1 0.000070826 -0.000028043 0.000011651 37 1 0.000075406 0.000000390 -0.000028286 38 1 0.000042192 0.000022672 0.000218104 39 1 -0.000204953 -0.000225289 -0.000153462 40 1 0.000033438 -0.000017944 -0.000010404 41 1 0.000065295 -0.000001702 0.000028926 42 1 -0.000052369 0.000097265 -0.000019238 43 1 -0.000114993 0.000020658 0.000030244 44 1 -0.000015115 -0.000060748 0.000096315 45 1 0.000030516 0.000018140 -0.000041641 46 1 -0.000037870 0.000020402 -0.000063463 47 1 -0.000036856 -0.000003637 -0.000011505 48 1 -0.000024365 -0.000023478 0.000060965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058521 RMS 0.000251715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017028 RMS 0.000228405 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= -7.84D-06 DEPred=-7.72D-05 R= 1.01D-01 Trust test= 1.01D-01 RLast= 1.26D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00239 0.00360 0.00593 0.00686 Eigenvalues --- 0.01048 0.01100 0.01232 0.01393 0.01576 Eigenvalues --- 0.01576 0.01620 0.01695 0.01732 0.01788 Eigenvalues --- 0.01999 0.02090 0.02103 0.02149 0.02155 Eigenvalues --- 0.02172 0.02183 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02268 Eigenvalues --- 0.02271 0.02280 0.02287 0.02377 0.02403 Eigenvalues --- 0.02483 0.02539 0.02571 0.03919 0.04458 Eigenvalues --- 0.04767 0.04964 0.05432 0.05640 0.05735 Eigenvalues --- 0.05759 0.06320 0.07065 0.09190 0.12532 Eigenvalues --- 0.14468 0.15998 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 0.16744 Eigenvalues --- 0.16808 0.17642 0.18071 0.21629 0.22018 Eigenvalues --- 0.22379 0.22535 0.23265 0.23630 0.23741 Eigenvalues --- 0.23889 0.24184 0.24561 0.24644 0.24792 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26405 0.27440 0.29219 0.29268 Eigenvalues --- 0.29432 0.30020 0.31821 0.32945 0.34091 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34889 Eigenvalues --- 0.35219 0.35366 0.35473 0.35483 0.35513 Eigenvalues --- 0.35550 0.35622 0.35697 0.35847 0.35994 Eigenvalues --- 0.36052 0.38305 0.39754 0.41863 0.42498 Eigenvalues --- 0.42921 0.43186 0.44725 0.45603 0.45785 Eigenvalues --- 0.46718 0.46791 0.47166 0.47369 0.47519 Eigenvalues --- 0.47697 0.48042 0.48209 0.49334 0.52158 Eigenvalues --- 0.52707 0.53838 0.55141 0.56569 0.58703 Eigenvalues --- 0.61220 0.65612 1.29379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.27404717D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34292 0.65708 Iteration 1 RMS(Cart)= 0.02850602 RMS(Int)= 0.00025761 Iteration 2 RMS(Cart)= 0.00043934 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30174 -0.00019 0.00102 -0.00201 -0.00100 3.30074 R2 3.24446 -0.00019 0.00091 -0.00181 -0.00091 3.24356 R3 2.55710 -0.00023 0.00086 -0.00165 -0.00079 2.55631 R4 2.52880 0.00041 -0.00152 0.00289 0.00137 2.53018 R5 2.65617 -0.00026 -0.00176 0.00263 0.00086 2.65703 R6 1.83929 -0.00001 -0.00001 -0.00000 -0.00001 1.83928 R7 2.54938 -0.00066 -0.00098 0.00100 0.00002 2.54940 R8 2.73906 0.00013 -0.00068 0.00131 0.00063 2.73969 R9 2.53768 0.00004 0.00141 -0.00230 -0.00089 2.53680 R10 2.44606 0.00025 -0.00129 0.00234 0.00105 2.44711 R11 2.60859 -0.00026 -0.00111 0.00155 0.00045 2.60904 R12 2.49835 0.00023 0.00047 -0.00058 -0.00011 2.49824 R13 2.49601 -0.00023 -0.00217 0.00341 0.00123 2.49725 R14 2.56078 -0.00018 -0.00108 0.00162 0.00053 2.56131 R15 2.18767 0.00004 -0.00030 0.00052 0.00022 2.18788 R16 2.94243 -0.00058 -0.00080 0.00021 -0.00060 2.94183 R17 2.92535 -0.00071 -0.00071 -0.00017 -0.00089 2.92446 R18 2.89482 0.00000 -0.00013 0.00022 0.00009 2.89491 R19 2.89301 -0.00003 -0.00035 0.00051 0.00017 2.89318 R20 2.84809 -0.00023 -0.00079 0.00092 0.00014 2.84822 R21 2.07021 -0.00027 0.00055 -0.00134 -0.00079 2.06942 R22 2.06540 0.00001 0.00019 -0.00030 -0.00012 2.06529 R23 2.05973 0.00031 0.00036 -0.00012 0.00023 2.05996 R24 2.63221 0.00007 -0.00028 0.00054 0.00027 2.63247 R25 2.63739 -0.00007 -0.00050 0.00076 0.00026 2.63765 R26 2.06032 0.00015 0.00006 0.00012 0.00019 2.06050 R27 2.06440 -0.00007 0.00010 -0.00027 -0.00017 2.06424 R28 2.06365 0.00002 0.00011 -0.00015 -0.00004 2.06361 R29 2.61457 0.00010 -0.00010 0.00027 0.00017 2.61474 R30 2.62965 0.00012 -0.00020 0.00046 0.00026 2.62991 R31 2.04794 -0.00009 0.00009 -0.00028 -0.00020 2.04775 R32 2.58507 0.00015 0.00004 0.00008 0.00012 2.58519 R33 2.78760 -0.00014 -0.00045 0.00054 0.00009 2.78768 R34 2.62108 -0.00018 -0.00009 -0.00005 -0.00014 2.62094 R35 2.04588 -0.00002 -0.00018 0.00027 0.00008 2.04597 R36 2.61872 -0.00011 -0.00012 0.00008 -0.00005 2.61867 R37 2.04705 -0.00005 -0.00013 0.00015 0.00002 2.04707 R38 2.04327 -0.00004 -0.00002 -0.00003 -0.00005 2.04322 R39 2.04056 -0.00005 -0.00029 0.00041 0.00012 2.04068 R40 2.64678 0.00002 -0.00086 0.00145 0.00059 2.64737 R41 2.64713 -0.00036 -0.00106 0.00135 0.00028 2.64741 R42 2.04165 -0.00011 -0.00029 0.00033 0.00004 2.04169 R43 2.61846 0.00015 0.00006 0.00006 0.00012 2.61858 R44 2.05009 -0.00005 0.00034 -0.00064 -0.00029 2.04980 R45 2.62027 0.00018 0.00023 -0.00019 0.00004 2.62031 R46 2.04789 0.00007 0.00045 -0.00065 -0.00020 2.04769 R47 2.64550 -0.00017 -0.00074 0.00105 0.00030 2.64581 R48 2.04890 -0.00004 0.00004 -0.00012 -0.00008 2.04882 R49 2.64362 -0.00006 -0.00047 0.00071 0.00024 2.64387 R50 2.04913 -0.00007 0.00001 -0.00011 -0.00010 2.04903 R51 2.71801 0.00009 0.00057 -0.00083 -0.00026 2.71775 A1 1.55945 -0.00006 -0.00114 0.00175 0.00061 1.56006 A2 1.87919 -0.00026 -0.00084 0.00052 -0.00032 1.87888 A3 2.09660 0.00002 -0.00053 0.00085 0.00032 2.09692 A4 1.91187 0.00015 -0.00065 0.00124 0.00059 1.91247 A5 2.26639 -0.00018 0.00091 -0.00199 -0.00108 2.26532 A6 1.95275 -0.00025 0.00033 -0.00105 -0.00072 1.95203 A7 1.79370 -0.00063 -0.00191 0.00178 -0.00014 1.79356 A8 1.79339 -0.00092 -0.00257 0.00222 -0.00035 1.79303 A9 1.87354 -0.00071 -0.00180 0.00090 -0.00091 1.87263 A10 1.90290 0.00026 -0.00102 0.00159 0.00057 1.90347 A11 1.92876 0.00051 0.00139 0.00044 0.00182 1.93059 A12 1.92083 0.00026 0.00067 -0.00111 -0.00044 1.92039 A13 1.90716 0.00072 0.00062 0.00196 0.00257 1.90973 A14 1.92987 -0.00102 0.00010 -0.00365 -0.00355 1.92632 A15 1.93865 0.00010 -0.00140 0.00238 0.00098 1.93963 A16 1.94827 -0.00026 -0.00176 0.00149 -0.00026 1.94801 A17 1.85688 0.00012 0.00089 -0.00020 0.00068 1.85757 A18 1.91985 0.00002 -0.00125 0.00150 0.00026 1.92011 A19 1.91495 0.00000 0.00269 -0.00356 -0.00087 1.91408 A20 1.88328 0.00001 0.00107 -0.00193 -0.00086 1.88241 A21 1.92967 -0.00049 -0.00006 -0.00130 -0.00136 1.92831 A22 1.89971 0.00020 0.00112 -0.00078 0.00034 1.90005 A23 1.87908 0.00014 0.00040 -0.00108 -0.00069 1.87839 A24 1.89070 0.00020 -0.00173 0.00390 0.00217 1.89288 A25 1.95237 -0.00003 -0.00023 -0.00053 -0.00076 1.95161 A26 1.91178 -0.00001 0.00058 -0.00028 0.00030 1.91208 A27 2.13500 -0.00077 0.00076 -0.00291 -0.00215 2.13284 A28 2.11321 0.00076 -0.00060 0.00260 0.00199 2.11520 A29 2.03497 0.00001 -0.00016 0.00034 0.00017 2.03514 A30 1.91271 0.00013 -0.00235 0.00434 0.00199 1.91470 A31 1.92934 0.00003 0.00010 -0.00006 0.00004 1.92938 A32 1.91968 -0.00000 0.00059 -0.00101 -0.00042 1.91927 A33 1.90485 -0.00008 0.00079 -0.00155 -0.00077 1.90409 A34 1.90006 -0.00007 0.00026 -0.00068 -0.00042 1.89964 A35 1.89682 -0.00001 0.00064 -0.00109 -0.00046 1.89636 A36 1.98801 0.00018 0.00060 -0.00059 0.00001 1.98802 A37 2.11557 -0.00028 0.00044 -0.00133 -0.00089 2.11469 A38 2.17960 0.00009 -0.00105 0.00193 0.00088 2.18047 A39 2.07470 -0.00014 0.00023 -0.00070 -0.00047 2.07423 A40 2.04804 0.00013 -0.00019 0.00057 0.00037 2.04840 A41 2.16044 0.00001 -0.00005 0.00011 0.00006 2.16050 A42 2.12720 -0.00007 -0.00003 -0.00010 -0.00013 2.12707 A43 2.05873 0.00029 -0.00154 0.00348 0.00194 2.06067 A44 2.09723 -0.00023 0.00155 -0.00338 -0.00183 2.09540 A45 2.00254 0.00011 -0.00022 0.00059 0.00037 2.00291 A46 2.07438 -0.00016 -0.00175 0.00255 0.00081 2.07518 A47 2.20624 0.00005 0.00195 -0.00312 -0.00118 2.20507 A48 2.04320 -0.00007 0.00060 -0.00117 -0.00057 2.04263 A49 2.11545 0.00002 0.00021 -0.00032 -0.00011 2.11533 A50 2.12454 0.00005 -0.00081 0.00149 0.00068 2.12522 A51 2.06843 0.00001 0.00069 -0.00113 -0.00044 2.06798 A52 2.12620 -0.00006 0.00056 -0.00110 -0.00055 2.12565 A53 2.08856 0.00005 -0.00124 0.00223 0.00099 2.08955 A54 1.92534 0.00050 0.00204 -0.00226 -0.00022 1.92512 A55 2.13878 -0.00014 -0.00056 0.00072 0.00016 2.13894 A56 2.21905 -0.00036 -0.00148 0.00153 0.00005 2.21910 A57 1.92200 0.00001 0.00042 -0.00070 -0.00028 1.92172 A58 2.11198 -0.00011 0.00045 -0.00108 -0.00063 2.11135 A59 2.24916 0.00010 -0.00087 0.00179 0.00092 2.25007 A60 2.06774 -0.00006 0.00040 -0.00079 -0.00039 2.06736 A61 2.08330 -0.00005 0.00065 -0.00116 -0.00051 2.08279 A62 2.13214 0.00011 -0.00105 0.00195 0.00090 2.13304 A63 2.11932 0.00017 0.00179 -0.00260 -0.00081 2.11851 A64 2.08321 -0.00013 -0.00166 0.00250 0.00084 2.08405 A65 2.08065 -0.00005 -0.00013 0.00011 -0.00003 2.08062 A66 2.00030 0.00090 0.00305 -0.00297 0.00009 2.00039 A67 2.12544 -0.00042 -0.00118 0.00102 -0.00016 2.12528 A68 2.15743 -0.00048 -0.00187 0.00195 0.00008 2.15751 A69 2.10605 0.00003 0.00018 -0.00024 -0.00005 2.10600 A70 2.09851 0.00002 -0.00073 0.00129 0.00055 2.09906 A71 2.07854 -0.00004 0.00054 -0.00104 -0.00049 2.07804 A72 2.10392 0.00007 -0.00063 0.00118 0.00055 2.10447 A73 2.07404 0.00001 -0.00179 0.00303 0.00124 2.07528 A74 2.10523 -0.00007 0.00242 -0.00421 -0.00179 2.10343 A75 2.08780 -0.00001 0.00080 -0.00135 -0.00055 2.08725 A76 2.10454 -0.00001 0.00097 -0.00165 -0.00067 2.10387 A77 2.09082 0.00002 -0.00178 0.00300 0.00122 2.09204 A78 2.08947 -0.00001 0.00152 -0.00255 -0.00103 2.08844 A79 2.10393 -0.00002 0.00029 -0.00054 -0.00025 2.10368 A80 2.08978 0.00003 -0.00181 0.00310 0.00128 2.09107 A81 2.09846 -0.00002 -0.00175 0.00286 0.00111 2.09957 A82 2.09100 0.00003 0.00058 -0.00090 -0.00032 2.09068 A83 2.09373 -0.00001 0.00117 -0.00196 -0.00079 2.09293 A84 3.14068 0.00000 -0.00023 0.00039 0.00015 3.14084 A85 3.14158 -0.00002 -0.00030 -0.00017 -0.00047 3.14111 D1 0.00537 0.00005 0.00096 0.00010 0.00106 0.00643 D2 -3.13452 0.00004 0.00441 -0.00616 -0.00175 -3.13627 D3 -0.00497 -0.00008 -0.00157 0.00018 -0.00139 -0.00636 D4 3.12684 -0.00004 -0.00156 0.00126 -0.00030 3.12653 D5 -2.87713 0.00033 0.01035 -0.01227 -0.00192 -2.87904 D6 -0.79682 0.00037 0.00957 -0.01220 -0.00264 -0.79946 D7 1.32773 -0.00040 0.00990 -0.01542 -0.00552 1.32222 D8 3.02958 0.00001 0.00015 0.00007 0.00022 3.02981 D9 0.01303 0.00011 0.00207 -0.00055 0.00152 0.01455 D10 -1.02917 -0.00003 0.00333 -0.00371 -0.00038 -1.02954 D11 1.04563 0.00004 0.00187 -0.00019 0.00168 1.04731 D12 3.11653 0.00022 0.00340 -0.00155 0.00184 3.11837 D13 1.95873 -0.00013 0.00081 -0.00261 -0.00180 1.95693 D14 -2.24966 -0.00006 -0.00065 0.00091 0.00026 -2.24941 D15 -0.17876 0.00012 0.00087 -0.00046 0.00042 -0.17834 D16 -0.01873 -0.00014 -0.00234 0.00067 -0.00167 -0.02039 D17 3.12667 -0.00004 -0.00261 0.00316 0.00055 3.12723 D18 -3.01935 -0.00005 -0.00002 -0.00034 -0.00036 -3.01970 D19 0.12605 0.00005 -0.00029 0.00215 0.00186 0.12792 D20 -0.00412 -0.00001 -0.00005 -0.00036 -0.00041 -0.00453 D21 3.13570 0.00001 -0.00365 0.00617 0.00252 3.13823 D22 0.00012 -0.00006 -0.00123 0.00052 -0.00071 -0.00059 D23 -3.13430 0.00000 0.00097 -0.00122 -0.00024 -3.13455 D24 -0.00350 -0.00007 -0.00126 0.00033 -0.00092 -0.00443 D25 3.13204 -0.00004 -0.00110 0.00095 -0.00015 3.13189 D26 0.01532 0.00008 0.00143 -0.00042 0.00101 0.01633 D27 -3.13030 -0.00002 0.00171 -0.00305 -0.00134 -3.13164 D28 -0.00727 -0.00000 -0.00007 0.00005 -0.00002 -0.00729 D29 3.14050 -0.00004 -0.00023 -0.00058 -0.00081 3.13969 D30 -0.92375 -0.00001 0.02011 -0.01020 0.00992 -0.91383 D31 1.22593 -0.00009 0.01624 -0.00545 0.01078 1.23671 D32 -3.00695 -0.00014 0.01711 -0.00710 0.01001 -2.99694 D33 -2.99251 -0.00004 0.02202 -0.01202 0.01000 -2.98251 D34 -0.84283 -0.00013 0.01815 -0.00728 0.01087 -0.83197 D35 1.20747 -0.00018 0.01902 -0.00892 0.01010 1.21757 D36 1.16841 0.00059 0.02107 -0.00805 0.01302 1.18144 D37 -2.96510 0.00050 0.01720 -0.00330 0.01389 -2.95121 D38 -0.91479 0.00045 0.01807 -0.00495 0.01312 -0.90167 D39 1.28492 0.00033 0.00411 -0.00166 0.00245 1.28737 D40 -0.79533 0.00026 0.00384 -0.00234 0.00150 -0.79383 D41 -2.90423 0.00016 0.00441 -0.00426 0.00015 -2.90408 D42 -2.94764 -0.00023 0.00171 -0.00027 0.00143 -2.94620 D43 1.25530 -0.00030 0.00144 -0.00096 0.00048 1.25579 D44 -0.85360 -0.00040 0.00202 -0.00288 -0.00086 -0.85446 D45 -0.83896 0.00018 0.00299 -0.00092 0.00206 -0.83690 D46 -2.91921 0.00011 0.00272 -0.00161 0.00111 -2.91810 D47 1.25507 0.00001 0.00329 -0.00353 -0.00023 1.25484 D48 -3.06033 0.00040 0.02161 0.02040 0.04202 -3.01831 D49 0.08663 0.00022 0.02200 0.01335 0.03536 0.12199 D50 1.16503 0.00053 0.02261 0.01786 0.04046 1.20549 D51 -1.97121 0.00036 0.02300 0.01081 0.03380 -1.93740 D52 -0.95176 0.00039 0.02131 0.02029 0.04160 -0.91017 D53 2.19519 0.00021 0.02170 0.01324 0.03494 2.23013 D54 1.11585 -0.00018 -0.00298 -0.00078 -0.00376 1.11209 D55 -0.98436 -0.00018 -0.00251 -0.00160 -0.00411 -0.98847 D56 -3.07907 -0.00019 -0.00375 0.00045 -0.00330 -3.08237 D57 -1.05007 0.00006 0.00113 -0.00543 -0.00430 -1.05437 D58 3.13291 0.00006 0.00159 -0.00625 -0.00465 3.12826 D59 1.03819 0.00006 0.00035 -0.00419 -0.00384 1.03435 D60 -3.11921 0.00004 -0.00107 -0.00180 -0.00287 -3.12208 D61 1.06376 0.00003 -0.00060 -0.00262 -0.00322 1.06054 D62 -1.03095 0.00003 -0.00184 -0.00057 -0.00241 -1.03336 D63 1.86590 -0.00001 -0.00129 0.00060 -0.00068 1.86522 D64 -1.27380 -0.00002 0.00255 -0.00637 -0.00382 -1.27762 D65 -2.25696 -0.00004 -0.00521 0.00580 0.00059 -2.25637 D66 0.88653 -0.00006 -0.00137 -0.00118 -0.00255 0.88398 D67 -0.16843 -0.00002 -0.00202 0.00118 -0.00084 -0.16927 D68 2.97505 -0.00004 0.00182 -0.00579 -0.00397 2.97108 D69 0.00742 0.00021 0.00174 0.00084 0.00259 0.01000 D70 -3.13993 -0.00006 0.00063 -0.00362 -0.00298 3.14027 D71 -3.13931 0.00038 0.00136 0.00761 0.00896 -3.13035 D72 -0.00348 0.00011 0.00026 0.00314 0.00340 -0.00008 D73 3.13734 0.00005 -0.00072 0.00350 0.00279 3.14013 D74 0.00312 0.00019 0.00104 0.00410 0.00515 0.00827 D75 0.00081 -0.00011 -0.00035 -0.00315 -0.00351 -0.00269 D76 -3.13341 0.00003 0.00141 -0.00255 -0.00115 -3.13455 D77 3.13945 -0.00031 -0.00129 -0.00528 -0.00657 3.13288 D78 -0.00057 -0.00024 -0.00080 -0.00444 -0.00524 -0.00581 D79 0.00353 -0.00003 -0.00020 -0.00088 -0.00108 0.00245 D80 -3.13648 0.00003 0.00029 -0.00004 0.00025 -3.13623 D81 0.00157 0.00005 0.00040 0.00097 0.00138 0.00294 D82 -3.14088 0.00007 0.00035 0.00144 0.00179 -3.13909 D83 3.13563 -0.00009 -0.00141 0.00039 -0.00101 3.13461 D84 -0.00682 -0.00007 -0.00146 0.00085 -0.00060 -0.00742 D85 0.00389 0.00010 0.00192 -0.00043 0.00149 0.00538 D86 -3.12693 0.00006 0.00191 -0.00160 0.00031 -3.12662 D87 3.13769 0.00003 -0.00050 0.00149 0.00099 3.13868 D88 0.00686 -0.00001 -0.00052 0.00033 -0.00019 0.00667 D89 -2.95051 -0.00003 -0.00130 0.00095 -0.00035 -2.95086 D90 0.19206 -0.00005 -0.00130 0.00060 -0.00070 0.19135 D91 0.19917 0.00003 0.00121 -0.00104 0.00017 0.19934 D92 -2.94145 0.00002 0.00120 -0.00138 -0.00018 -2.94163 D93 3.14074 -0.00000 -0.00044 0.00073 0.00029 3.14102 D94 -0.00091 -0.00004 0.00025 -0.00153 -0.00129 -0.00220 D95 -0.00244 -0.00007 -0.00093 -0.00012 -0.00105 -0.00349 D96 3.13910 -0.00010 -0.00025 -0.00238 -0.00262 3.13647 D97 3.14001 -0.00001 0.00035 -0.00080 -0.00045 3.13956 D98 -0.00153 0.00003 -0.00035 0.00148 0.00114 -0.00039 D99 -0.00075 -0.00003 0.00039 -0.00125 -0.00085 -0.00160 D100 3.14090 0.00001 -0.00030 0.00103 0.00074 -3.14155 D101 -3.13177 -0.00001 0.00046 -0.00107 -0.00061 -3.13238 D102 0.02436 -0.00001 0.00125 -0.00233 -0.00108 0.02328 D103 0.00885 0.00000 0.00046 -0.00072 -0.00026 0.00859 D104 -3.11820 0.00000 0.00126 -0.00198 -0.00073 -3.11893 D105 3.13338 0.00001 -0.00060 0.00128 0.00068 3.13407 D106 -0.00597 0.00001 -0.00101 0.00193 0.00092 -0.00506 D107 -0.00725 -0.00000 -0.00061 0.00094 0.00034 -0.00692 D108 3.13657 -0.00000 -0.00102 0.00160 0.00057 3.13715 D109 -0.00443 -0.00000 -0.00001 -0.00003 -0.00004 -0.00447 D110 -3.13913 0.00000 0.00025 -0.00032 -0.00007 -3.13921 D111 3.12279 -0.00000 -0.00081 0.00123 0.00043 3.12322 D112 -0.01191 0.00000 -0.00055 0.00094 0.00039 -0.01152 D113 0.00128 0.00000 0.00030 -0.00041 -0.00011 0.00117 D114 -3.13869 -0.00000 -0.00006 0.00001 -0.00005 -3.13874 D115 3.14060 0.00000 0.00072 -0.00106 -0.00035 3.14025 D116 0.00063 -0.00000 0.00036 -0.00065 -0.00029 0.00034 D117 -0.00166 0.00000 -0.00030 0.00057 0.00027 -0.00139 D118 -3.14008 0.00001 0.00001 0.00024 0.00026 -3.13982 D119 3.13310 -0.00000 -0.00055 0.00084 0.00029 3.13339 D120 -0.00532 0.00001 -0.00023 0.00052 0.00029 -0.00504 D121 0.00322 -0.00000 0.00016 -0.00035 -0.00019 0.00303 D122 -3.14154 -0.00001 -0.00016 -0.00002 -0.00018 3.14146 D123 -3.13998 0.00000 0.00052 -0.00077 -0.00025 -3.14023 D124 -0.00156 -0.00000 0.00020 -0.00044 -0.00024 -0.00180 Item Value Threshold Converged? Maximum Force 0.001017 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.174269 0.000006 NO RMS Displacement 0.028546 0.000004 NO Predicted change in Energy=-6.436668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749419 -1.573620 2.607220 2 9 0 -3.552807 -0.864501 1.756332 3 9 0 -6.950383 -0.978472 -1.459116 4 8 0 -0.788804 0.294097 -1.238503 5 7 0 -2.187661 1.999563 0.775526 6 7 0 1.565544 -1.043709 0.237818 7 7 0 -1.970810 2.742530 -0.329466 8 7 0 -3.806575 3.468633 0.756876 9 7 0 8.685758 0.815897 -1.713823 10 6 0 -1.505395 -0.187621 -0.128821 11 6 0 -0.868981 -1.548983 0.277552 12 6 0 -1.377367 0.825478 1.034011 13 6 0 -2.978718 -0.401683 -0.489761 14 6 0 -0.778268 -2.495868 -0.922093 15 6 0 0.494608 -1.362907 0.892123 16 6 0 -3.936052 -0.735982 0.465397 17 6 0 -3.427734 -0.267643 -1.804534 18 6 0 2.663477 -0.940552 1.068526 19 6 0 -5.274450 -0.935261 0.176434 20 6 0 -4.762376 -0.460526 -2.148520 21 6 0 -3.292184 2.435974 1.401347 22 6 0 2.408087 -1.189728 2.389198 23 6 0 -5.661748 -0.791336 -1.147533 24 6 0 3.967556 -0.574191 0.484311 25 6 0 -2.965580 3.612610 -0.296252 26 6 0 5.152459 -0.673098 1.225139 27 6 0 4.024538 -0.116830 -0.838654 28 6 0 6.368151 -0.314625 0.665015 29 6 0 5.236167 0.242549 -1.409169 30 6 0 6.411555 0.145807 -0.656500 31 6 0 7.671282 0.516922 -1.242758 32 1 0 -1.524727 -1.982086 1.040205 33 1 0 -0.330621 1.129258 1.114505 34 1 0 -1.707316 0.398781 1.981295 35 1 0 -0.109818 -2.074399 -1.673393 36 1 0 -1.764671 -2.647582 -1.366179 37 1 0 -0.385723 -3.464010 -0.604125 38 1 0 -1.012567 1.234921 -1.348540 39 1 0 -2.701577 -0.014578 -2.568003 40 1 0 -5.984206 -1.189374 0.953521 41 1 0 -5.109009 -0.358392 -3.169732 42 1 0 -3.666956 1.978789 2.306651 43 1 0 3.086930 -1.161418 3.228550 44 1 0 -3.080624 4.374299 -1.053806 45 1 0 5.130889 -1.044991 2.243872 46 1 0 3.105567 -0.046224 -1.408463 47 1 0 7.284238 -0.394046 1.239422 48 1 0 5.279084 0.598944 -2.432324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442522 0.000000 3 F 8.727900 4.679276 0.000000 4 O 4.543576 4.236874 6.295488 0.000000 5 N 4.974854 3.320914 6.045316 2.986927 0.000000 6 N 2.561432 5.341864 8.683597 3.084185 4.861808 7 N 5.886673 4.456898 6.318078 2.866760 1.349085 8 N 7.043094 4.454140 5.879702 4.813124 2.186183 9 N 9.347015 12.831531 15.740824 9.500817 11.217360 10 C 3.806718 2.864239 5.660656 1.406040 2.463150 11 C 2.836755 3.139782 6.350193 2.387843 3.818256 12 C 3.571257 2.847862 6.366194 2.406884 1.449782 13 C 4.986355 2.364047 4.128736 2.416702 2.827137 14 C 3.954797 4.187289 6.378549 2.807870 5.007714 15 C 1.746678 4.168552 7.816905 2.988708 4.302832 16 C 5.219452 1.352741 3.584514 3.724179 3.261328 17 C 6.214319 3.612707 3.610214 2.756791 3.651673 18 C 2.536133 6.254681 9.940660 4.331856 5.680111 19 C 6.527114 2.337764 2.342145 4.861522 4.301206 20 C 7.364505 4.107813 2.351791 4.145705 4.607738 21 C 5.819409 3.329726 5.763949 4.221772 1.342414 22 C 1.716416 6.003211 10.121023 5.057871 5.822062 23 C 7.470824 3.589627 1.338911 4.993199 4.853510 24 C 3.982714 7.632704 11.096925 5.132735 6.678002 25 C 7.009162 4.960087 6.189422 4.079059 2.087053 26 C 4.701898 8.723557 12.400696 6.504121 7.824489 27 C 4.972191 8.044197 11.026164 4.847370 6.758410 28 C 6.076790 9.995936 13.503184 7.430741 8.863949 29 C 6.289734 9.407019 12.247669 6.027607 7.935566 30 C 6.757817 10.301990 13.433153 7.225364 8.912555 31 C 8.191757 11.699702 14.699527 8.463020 10.172043 32 H 2.791795 2.423827 6.057358 3.303801 4.045128 33 H 3.271122 3.843111 7.408596 2.538518 2.078685 34 H 3.212117 2.247738 6.420515 3.349884 2.060852 35 H 4.394623 5.008097 6.931111 2.501984 5.187659 36 H 4.823064 4.015829 5.448502 3.101950 5.134372 37 H 3.895492 4.728596 7.071327 3.832529 5.916168 38 H 5.161447 4.527761 6.337902 0.973307 2.545031 39 H 6.412716 4.488523 4.495674 2.349798 3.937012 40 H 6.944356 2.581037 2.607450 5.830769 4.961327 41 H 8.316919 5.190763 2.588700 4.776983 5.446035 42 H 5.675766 2.898306 5.805797 4.867244 2.129105 43 H 2.453552 6.807473 11.079500 6.090517 6.620456 44 H 7.965556 5.963628 6.617512 4.683439 3.127813 45 H 4.428177 8.699244 12.636205 6.997346 8.061422 46 H 4.900009 7.417510 10.099198 3.912906 6.080569 47 H 6.779832 10.859560 14.499934 8.472759 9.780666 48 H 7.115820 9.883765 12.369125 6.191720 8.246473 6 7 8 9 10 6 N 0.000000 7 N 5.211834 0.000000 8 N 7.034935 2.253308 0.000000 9 N 7.613441 10.917454 13.007680 0.000000 10 C 3.209046 2.973660 4.409999 10.362378 0.000000 11 C 2.486723 4.472089 5.834011 10.042473 1.556749 12 C 3.576102 2.426176 3.600573 10.431546 1.547559 13 C 4.646707 3.305699 4.149554 11.791557 1.531921 14 C 2.991256 5.405014 6.896728 10.057952 2.546762 15 C 1.294955 4.942183 6.470104 8.867530 2.534489 16 C 5.514893 4.073576 4.216695 12.902225 2.561618 17 C 5.450349 3.655078 4.545779 12.162195 2.551432 18 C 1.380643 6.082441 7.835790 6.862540 4.402276 19 C 6.841129 4.969519 4.678233 14.196022 3.854598 20 C 6.788025 4.621836 4.979275 13.515566 3.842082 21 C 6.087652 2.199027 1.321487 12.481988 3.523816 22 C 2.315089 6.482941 7.936424 7.763148 4.760250 23 C 7.363195 5.174985 5.021532 14.448350 4.321750 24 C 2.459851 6.850333 8.766746 5.387538 5.520739 25 C 6.519020 1.322010 1.355389 12.065852 4.074547 26 C 3.738732 8.051352 9.881169 4.831025 6.811454 27 C 2.839814 6.661787 8.759428 4.833516 5.575753 28 C 4.876381 8.937195 10.855714 3.508312 7.914482 29 C 4.223801 7.704296 9.842284 3.510160 6.875535 30 C 5.069377 8.781456 10.837389 2.595949 7.941519 31 C 6.473616 9.937675 12.018833 1.157778 9.270848 32 H 3.327785 4.939330 5.915864 10.939259 2.141751 33 H 3.014267 2.716232 4.205095 9.454773 2.158732 34 H 3.978957 3.301848 3.915365 11.038291 2.199371 35 H 2.742606 5.335938 7.092068 9.258381 2.809496 36 H 4.029336 5.492775 6.788581 11.014900 2.765807 37 H 3.220895 6.411636 7.849592 10.091620 3.494896 38 H 3.788844 2.056606 4.150751 9.714243 1.937580 39 H 5.209612 3.625840 4.940507 11.449485 2.722206 40 H 7.584997 5.763096 5.145657 15.044723 4.715372 41 H 7.525338 5.247011 5.635664 13.920999 4.718298 42 H 6.387067 3.226348 2.154282 13.042472 3.911164 43 H 3.357522 7.313072 8.664119 7.725523 5.771453 44 H 7.253273 2.102148 2.150768 12.310386 4.914068 45 H 4.090958 8.449942 10.122363 5.635898 7.099649 46 H 2.465135 5.891604 8.051126 5.654646 4.787322 47 H 5.841980 9.897243 11.754117 3.485668 8.897884 48 H 4.859870 7.847161 10.047652 3.488372 7.207909 11 12 13 14 15 11 C 0.000000 12 C 2.543374 0.000000 13 C 2.521123 2.528266 0.000000 14 C 1.531003 3.900846 3.068306 0.000000 15 C 1.507215 2.883305 3.859734 2.489015 0.000000 16 C 3.178550 3.050958 1.393044 3.872199 4.495095 17 C 3.538945 3.668277 1.395783 3.572584 4.884294 18 C 3.670706 4.410042 5.878180 4.269330 2.216640 19 C 4.449162 4.361525 2.449267 4.884456 5.828990 20 C 4.714774 4.820851 2.436469 4.638951 6.139682 21 C 4.797365 2.528865 3.424448 6.003433 5.388004 22 C 3.915008 4.497471 6.158497 4.777396 2.435698 23 C 5.057224 5.072391 2.789829 5.177319 6.510577 24 C 4.938123 5.552427 7.016359 5.309770 3.584655 25 C 5.600627 3.472770 4.018976 6.518399 6.175832 26 C 6.158151 6.702304 8.314480 6.565563 4.720414 27 C 5.219530 5.794427 7.017724 5.360385 4.124161 28 C 7.351859 7.837668 9.418335 7.638588 5.970676 29 C 6.582358 7.074444 8.291241 6.626431 5.509611 30 C 7.533324 7.999193 9.407698 7.664369 6.299581 31 C 8.917140 9.335788 10.716032 8.976337 7.719853 32 H 1.095090 2.811435 2.636771 2.161433 2.117315 33 H 2.857149 1.092904 3.453964 4.182064 2.634643 34 H 2.720171 1.090084 2.891942 4.203783 3.022963 35 H 2.158373 4.164853 3.525556 1.090372 2.730096 36 H 2.170491 4.239465 2.699274 1.092347 3.443060 37 H 2.162919 4.697505 4.014293 1.092013 2.725505 38 H 3.227214 2.444846 2.698466 3.762385 3.747113 39 H 3.716180 3.928579 2.132076 3.544706 4.899599 40 H 5.172213 5.028825 3.425855 5.685653 6.481429 41 H 5.592774 5.744402 3.423778 5.326913 6.993443 42 H 4.938733 2.862160 3.736340 6.228312 5.521452 43 H 4.950538 5.356650 7.155076 5.826521 3.495657 44 H 6.461358 4.455805 4.810252 7.246888 7.034519 45 H 6.333945 6.878940 8.582093 6.859046 4.839772 46 H 4.571429 5.179019 6.163513 4.617520 3.720680 47 H 8.290599 8.749447 10.407612 8.607775 6.867196 48 H 7.053773 7.508337 8.542019 6.967795 6.147521 16 17 18 19 20 16 C 0.000000 17 C 2.372828 0.000000 18 C 6.630188 6.768318 0.000000 19 C 1.383662 2.789320 7.987899 0.000000 20 C 2.755222 1.391690 8.106979 2.427551 0.000000 21 C 3.369254 4.195902 6.854311 4.098173 4.811729 22 C 6.644922 7.245304 1.368023 7.998903 8.516934 23 C 2.362760 2.386781 8.616412 1.386940 1.385742 24 C 7.905286 7.747458 1.475178 9.254179 9.119016 25 C 4.520197 4.188660 7.367509 5.122250 4.821806 26 C 9.120427 9.108404 2.508205 10.482792 10.475243 27 C 8.090419 7.516118 2.483614 9.389963 8.890654 28 C 10.314746 10.102487 3.778785 11.669364 11.481546 29 C 9.412816 8.687911 3.762637 10.694599 10.050464 30 C 10.445534 9.914663 4.266613 11.765424 11.289399 31 C 11.799057 11.140884 5.704768 13.104004 12.504866 32 H 2.774467 3.827962 4.315860 3.987777 4.792232 33 H 4.110911 4.479311 3.640172 5.439086 5.728455 34 H 2.924534 4.211468 4.661629 4.214456 5.208376 35 H 4.583213 3.780229 4.061391 5.602938 4.947386 36 H 3.424000 2.936331 5.333876 4.198838 3.792296 37 H 4.603352 4.572917 4.296885 5.559091 5.528216 38 H 3.965046 2.880740 4.907972 5.019849 4.192324 39 H 3.353486 1.083620 6.547181 3.872889 2.149821 40 H 2.153780 3.871951 8.652026 1.082678 3.412734 41 H 3.838302 2.167645 8.872050 3.399556 1.083263 42 H 3.291293 4.691005 7.080246 3.951398 5.196032 43 H 7.558987 8.280798 2.212193 8.903888 9.540217 44 H 5.399509 4.715051 8.108429 5.875184 5.234713 45 H 9.244884 9.499679 2.735045 10.609308 10.840268 46 H 7.319257 6.549040 2.670345 8.574787 7.913525 47 H 11.252152 11.136785 4.656104 12.615209 12.514131 48 H 9.751797 8.772330 4.633292 10.978911 10.101186 21 22 23 24 25 21 C 0.000000 22 C 6.827492 0.000000 23 C 4.746278 8.819831 0.000000 24 C 7.912387 2.537602 9.769011 0.000000 25 C 2.091169 7.690929 5.233426 8.136766 0.000000 26 C 9.000520 3.025478 11.072065 1.400929 9.305079 27 C 8.066524 3.766039 9.714654 1.400950 7.941327 28 C 10.071248 4.406895 12.175018 2.421339 10.171811 29 C 9.243532 4.947429 10.949974 2.421096 8.936697 30 C 10.180479 5.204584 12.119572 2.791591 10.003958 31 C 11.439914 6.618533 13.397399 4.229761 11.118543 32 H 4.772166 4.232569 4.828978 5.697048 5.929823 33 H 3.249713 3.808289 6.101345 4.666177 3.885908 34 H 2.645430 4.430156 5.181070 5.949101 4.135112 35 H 6.318618 4.860775 5.722474 4.850907 6.511065 36 H 5.986237 5.800009 4.322113 6.370377 6.463508 37 H 6.875990 4.683771 5.939269 5.337301 7.538501 38 H 3.768430 5.616981 5.075530 5.606590 3.251920 39 H 4.702102 7.215503 3.373975 7.355755 4.288012 40 H 4.537696 8.514209 2.162601 9.981793 5.808020 41 H 5.657217 9.386136 2.140620 9.786860 5.349770 42 H 1.081225 6.852187 4.856354 8.253751 3.152206 43 H 7.548045 1.079880 9.789098 2.941290 8.476347 44 H 3.135226 8.540411 5.775359 8.748154 1.080414 45 H 9.152875 2.730517 11.315785 2.161261 9.679788 46 H 7.415360 4.026948 8.802790 2.145779 7.175160 47 H 10.949699 5.072666 13.170192 3.406321 11.111722 48 H 9.567567 5.889741 11.103395 3.406334 9.034350 26 27 28 29 30 26 C 0.000000 27 C 2.416791 0.000000 28 C 1.385694 2.791535 0.000000 29 C 2.790160 1.386610 2.427771 0.000000 30 C 2.407591 2.408322 1.400101 1.399074 0.000000 31 C 3.721711 3.723397 2.455447 2.456168 1.438171 32 H 6.806795 6.148466 8.075810 7.527159 8.389953 33 H 5.772772 4.933049 6.867342 6.176108 7.039928 34 H 6.984068 6.408752 8.213081 7.728623 8.540376 35 H 6.169010 4.649921 7.108378 5.832463 6.963599 36 H 7.645927 6.340184 8.701220 7.574064 8.669334 37 H 6.465821 5.541571 7.559375 6.781763 7.696526 38 H 6.947798 5.240194 7.805798 6.327334 7.535429 39 H 8.746854 6.945626 9.633400 8.026007 9.312827 40 H 11.151934 10.224343 12.386652 11.555496 12.570990 41 H 11.167437 9.429419 12.100925 10.511107 11.802286 42 H 9.272770 8.569926 10.423919 9.802421 10.663793 43 H 2.918651 4.302606 4.249139 5.300829 5.277839 44 H 9.922372 8.408320 10.687362 9.293366 10.399013 45 H 1.084706 3.404036 2.134723 3.874733 3.386777 46 H 3.393905 1.083593 3.875022 2.150080 3.395862 47 H 2.150013 3.875680 1.084189 3.408061 2.155814 48 H 3.874423 2.150814 3.407958 1.084299 2.154385 31 32 33 34 35 31 C 0.000000 32 H 9.799160 0.000000 33 H 8.364335 3.333447 0.000000 34 H 9.917992 2.566616 1.783314 0.000000 35 H 8.212546 3.061716 4.252593 4.693119 0.000000 36 H 9.953217 2.508215 4.740761 4.526500 1.778049 37 H 9.009495 2.489428 4.904573 4.832407 1.774957 38 H 8.714123 4.039498 2.557891 3.502800 3.445589 39 H 10.470672 4.274954 4.526661 4.674991 3.429345 40 H 13.935833 4.530216 6.112691 4.676575 6.495566 41 H 12.954352 5.762554 6.587927 6.219157 5.493234 42 H 11.970422 4.677772 3.643356 2.538202 6.702411 43 H 6.620099 5.170080 4.625585 5.193713 5.922987 44 H 11.424471 6.870904 4.774346 5.186768 7.127081 45 H 4.588002 6.828190 5.985894 6.993888 6.623417 46 H 4.603297 5.584189 4.422049 5.903587 3.810825 47 H 2.672243 8.953179 7.766733 9.056875 8.122816 48 H 2.672902 8.063003 6.658079 8.266189 6.063251 36 37 38 39 40 36 H 0.000000 37 H 1.774480 0.000000 38 H 3.954719 4.798649 0.000000 39 H 3.042185 4.595495 2.429216 0.000000 40 H 5.031089 6.240453 5.991151 4.955496 0.000000 41 H 4.435965 6.207788 4.757754 2.505198 4.296245 42 H 6.205777 6.990219 4.578160 5.354225 4.151851 43 H 6.845309 5.661329 6.595306 8.271764 9.352115 44 H 7.150952 8.300830 3.770865 4.658187 6.588976 45 H 7.946667 6.663013 7.472983 9.250050 11.190675 46 H 5.521601 4.951497 4.313230 5.921863 9.460959 47 H 9.682476 8.464729 8.842400 10.693782 13.295333 48 H 7.828862 7.206937 6.415912 8.005359 11.896375 41 42 43 44 45 41 H 0.000000 42 H 6.126394 0.000000 43 H 10.428628 7.505050 0.000000 44 H 5.566853 4.168324 9.328529 0.000000 45 H 11.603191 9.303186 2.271765 10.376528 0.000000 46 H 8.407067 7.985601 4.769266 7.611555 4.294067 47 H 13.154257 11.256019 4.707747 11.637284 2.463647 48 H 10.458142 10.217313 6.320594 9.275685 4.958960 46 47 48 46 H 0.000000 47 H 4.959189 0.000000 48 H 2.487711 4.299812 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2896864 0.0618945 0.0599016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.8656139900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.001531 0.005240 0.003593 Rot= 1.000000 -0.000156 -0.000119 0.000294 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2343 2258. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3192 2939. Error on total polarization charges = 0.00607 SCF Done: E(RM062X) = -1794.87348145 A.U. after 10 cycles NFock= 10 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 -0.000203251 -0.000050354 0.000048228 2 9 -0.000330534 -0.000596108 0.000193014 3 9 0.000147041 -0.000020826 0.000050981 4 8 -0.000035372 -0.000487264 0.000298025 5 7 0.000356916 0.000344225 -0.000350966 6 7 0.000137150 0.000100433 0.000125903 7 7 0.000487043 -0.000488228 -0.000241491 8 7 -0.000431331 0.000238903 0.000293667 9 7 -0.000200896 -0.000063185 0.000093979 10 6 -0.000062764 0.000059829 -0.000006177 11 6 0.000044946 0.000403825 -0.000467577 12 6 0.000487968 0.000164576 0.000052594 13 6 -0.000016189 0.000187815 -0.000287012 14 6 0.000053702 0.000127042 0.000102242 15 6 0.000396301 -0.000009609 -0.000019444 16 6 -0.000097578 0.000047368 -0.000326073 17 6 0.000185624 -0.000255922 0.000291008 18 6 -0.000202578 -0.000049231 -0.000378943 19 6 -0.000046655 -0.000009299 -0.000068777 20 6 -0.000118948 -0.000068339 0.000129910 21 6 -0.000065227 0.000858742 -0.000812864 22 6 -0.000046493 -0.000012169 0.000069023 23 6 -0.000104107 0.000058280 -0.000086322 24 6 -0.000020611 0.000082017 -0.000200382 25 6 -0.000263399 -0.000861449 0.001198031 26 6 -0.000171787 0.000092867 -0.000290448 27 6 -0.000149438 -0.000200187 0.000506659 28 6 -0.000177536 0.000088457 -0.000309696 29 6 0.000215304 -0.000067563 0.000345408 30 6 0.000036178 -0.000032519 0.000092114 31 6 0.000423554 0.000126755 -0.000175177 32 1 -0.000311592 -0.000059694 0.000218489 33 1 0.000019443 0.000010701 -0.000170448 34 1 0.000303986 0.000215606 -0.000153091 35 1 0.000039702 0.000099960 0.000042027 36 1 -0.000066502 0.000014700 0.000015917 37 1 0.000053621 -0.000028914 -0.000006966 38 1 -0.000113219 -0.000023878 0.000172450 39 1 0.000173897 0.000064391 0.000027200 40 1 0.000015835 0.000027034 -0.000075031 41 1 -0.000008145 0.000009186 0.000083825 42 1 -0.000097249 0.000061432 -0.000090004 43 1 -0.000098031 0.000037672 -0.000064937 44 1 -0.000025823 -0.000054800 0.000121346 45 1 -0.000032624 -0.000049372 0.000030655 46 1 -0.000199686 -0.000061405 0.000033020 47 1 0.000042386 0.000039914 -0.000111821 48 1 0.000076970 -0.000011414 0.000057929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198031 RMS 0.000250280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554239 RMS 0.000268922 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= -1.21D-05 DEPred=-6.44D-05 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.03D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00227 0.00265 0.00358 0.00673 0.00756 Eigenvalues --- 0.01049 0.01100 0.01235 0.01469 0.01553 Eigenvalues --- 0.01576 0.01577 0.01696 0.01737 0.01788 Eigenvalues --- 0.01999 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02175 0.02184 0.02185 0.02191 0.02201 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02304 0.02373 0.02481 Eigenvalues --- 0.02530 0.02569 0.02634 0.03891 0.04500 Eigenvalues --- 0.04762 0.05361 0.05464 0.05654 0.05729 Eigenvalues --- 0.05788 0.06394 0.07276 0.09097 0.12631 Eigenvalues --- 0.13693 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 0.16137 0.16769 Eigenvalues --- 0.16894 0.18059 0.18895 0.21418 0.22042 Eigenvalues --- 0.22300 0.22496 0.23289 0.23633 0.23806 Eigenvalues --- 0.23870 0.24396 0.24625 0.24707 0.24836 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26244 0.27256 0.29099 0.29184 0.29417 Eigenvalues --- 0.29853 0.31637 0.32442 0.32845 0.34312 Eigenvalues --- 0.34453 0.34523 0.34572 0.34785 0.35211 Eigenvalues --- 0.35335 0.35383 0.35469 0.35482 0.35541 Eigenvalues --- 0.35614 0.35683 0.35777 0.35889 0.36010 Eigenvalues --- 0.36171 0.38177 0.39825 0.41866 0.42461 Eigenvalues --- 0.42835 0.43163 0.44888 0.45606 0.46010 Eigenvalues --- 0.46717 0.46881 0.47304 0.47379 0.47689 Eigenvalues --- 0.47769 0.48203 0.48486 0.49804 0.52110 Eigenvalues --- 0.52707 0.53505 0.55260 0.56269 0.60066 Eigenvalues --- 0.61331 0.65362 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.68713448D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54112 0.28410 0.17478 Iteration 1 RMS(Cart)= 0.01298023 RMS(Int)= 0.00006217 Iteration 2 RMS(Cart)= 0.00012178 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30074 -0.00008 0.00073 -0.00092 -0.00019 3.30055 R2 3.24356 0.00002 0.00066 -0.00069 -0.00003 3.24352 R3 2.55631 0.00015 0.00059 -0.00056 0.00003 2.55634 R4 2.53018 -0.00015 -0.00103 0.00105 0.00002 2.53019 R5 2.65703 -0.00062 -0.00087 0.00032 -0.00054 2.65649 R6 1.83928 -0.00002 0.00000 -0.00002 -0.00002 1.83927 R7 2.54940 -0.00073 -0.00027 -0.00031 -0.00058 2.54882 R8 2.73969 0.00009 -0.00047 0.00060 0.00013 2.73982 R9 2.53680 0.00043 0.00078 -0.00051 0.00028 2.53707 R10 2.44711 -0.00028 -0.00083 0.00073 -0.00009 2.44702 R11 2.60904 -0.00053 -0.00050 0.00005 -0.00045 2.60859 R12 2.49824 0.00030 0.00018 0.00004 0.00022 2.49846 R13 2.49725 -0.00077 -0.00114 0.00067 -0.00048 2.49677 R14 2.56131 -0.00042 -0.00053 0.00021 -0.00033 2.56099 R15 2.18788 -0.00023 -0.00018 0.00012 -0.00006 2.18783 R16 2.94183 -0.00066 0.00006 -0.00118 -0.00112 2.94071 R17 2.92446 0.00026 0.00022 -0.00021 0.00001 2.92447 R18 2.89491 0.00029 -0.00008 0.00042 0.00035 2.89526 R19 2.89318 -0.00025 -0.00017 -0.00015 -0.00032 2.89286 R20 2.84822 -0.00022 -0.00027 -0.00006 -0.00033 2.84789 R21 2.06942 0.00036 0.00051 -0.00024 0.00027 2.06969 R22 2.06529 0.00001 0.00010 -0.00009 0.00001 2.06530 R23 2.05996 -0.00031 -0.00001 -0.00020 -0.00021 2.05975 R24 2.63247 0.00048 -0.00020 0.00060 0.00040 2.63287 R25 2.63765 -0.00037 -0.00025 -0.00004 -0.00029 2.63736 R26 2.06050 0.00003 -0.00007 0.00016 0.00009 2.06059 R27 2.06424 0.00005 0.00010 -0.00008 0.00003 2.06426 R28 2.06361 0.00004 0.00005 0.00000 0.00005 2.06366 R29 2.61474 0.00008 -0.00011 0.00020 0.00010 2.61484 R30 2.62991 0.00003 -0.00017 0.00022 0.00004 2.62996 R31 2.04775 0.00011 0.00011 -0.00004 0.00008 2.04782 R32 2.58519 0.00014 -0.00005 0.00018 0.00014 2.58533 R33 2.78768 -0.00018 -0.00016 -0.00007 -0.00023 2.78745 R34 2.62094 -0.00022 0.00004 -0.00026 -0.00021 2.62072 R35 2.04597 -0.00007 -0.00009 0.00001 -0.00008 2.04589 R36 2.61867 -0.00029 -0.00001 -0.00025 -0.00026 2.61841 R37 2.04707 -0.00008 -0.00004 -0.00005 -0.00009 2.04698 R38 2.04322 -0.00007 0.00002 -0.00010 -0.00008 2.04313 R39 2.04068 -0.00011 -0.00013 0.00001 -0.00012 2.04056 R40 2.64737 -0.00023 -0.00050 0.00033 -0.00017 2.64720 R41 2.64741 -0.00062 -0.00041 -0.00016 -0.00057 2.64684 R42 2.04169 -0.00012 -0.00009 -0.00006 -0.00015 2.04153 R43 2.61858 0.00013 -0.00004 0.00018 0.00014 2.61872 R44 2.04980 0.00005 0.00023 -0.00020 0.00003 2.04982 R45 2.62031 0.00025 0.00004 0.00019 0.00023 2.62054 R46 2.04769 0.00015 0.00021 -0.00004 0.00017 2.04786 R47 2.64581 -0.00038 -0.00034 0.00001 -0.00033 2.64548 R48 2.04882 -0.00003 0.00005 -0.00009 -0.00004 2.04878 R49 2.64387 -0.00021 -0.00024 0.00007 -0.00017 2.64370 R50 2.04903 -0.00006 0.00005 -0.00013 -0.00008 2.04895 R51 2.71775 0.00024 0.00027 -0.00003 0.00024 2.71799 A1 1.56006 -0.00028 -0.00058 0.00024 -0.00035 1.55972 A2 1.87888 -0.00038 -0.00008 -0.00096 -0.00104 1.87784 A3 2.09692 -0.00001 -0.00029 0.00025 -0.00004 2.09688 A4 1.91247 -0.00004 -0.00045 0.00042 -0.00002 1.91244 A5 2.26532 0.00004 0.00074 -0.00084 -0.00010 2.26522 A6 1.95203 -0.00008 0.00042 -0.00074 -0.00032 1.95171 A7 1.79356 -0.00067 -0.00045 -0.00081 -0.00125 1.79231 A8 1.79303 -0.00084 -0.00052 -0.00131 -0.00183 1.79120 A9 1.87263 0.00020 -0.00006 -0.00144 -0.00150 1.87113 A10 1.90347 -0.00048 -0.00054 -0.00111 -0.00165 1.90183 A11 1.93059 -0.00027 -0.00047 -0.00015 -0.00062 1.92997 A12 1.92039 -0.00007 0.00038 0.00010 0.00047 1.92086 A13 1.90973 -0.00040 -0.00102 0.00156 0.00054 1.91027 A14 1.92632 0.00100 0.00166 0.00097 0.00262 1.92894 A15 1.93963 -0.00001 -0.00082 0.00059 -0.00023 1.93940 A16 1.94801 -0.00004 -0.00035 -0.00034 -0.00068 1.94733 A17 1.85757 -0.00003 -0.00008 0.00036 0.00028 1.85785 A18 1.92011 -0.00004 -0.00045 0.00006 -0.00040 1.91971 A19 1.91408 0.00007 0.00112 -0.00042 0.00070 1.91477 A20 1.88241 0.00006 0.00068 -0.00027 0.00041 1.88282 A21 1.92831 0.00019 0.00061 -0.00056 0.00004 1.92836 A22 1.90005 0.00001 0.00014 -0.00016 -0.00002 1.90003 A23 1.87839 -0.00013 0.00042 -0.00037 0.00005 1.87844 A24 1.89288 -0.00027 -0.00146 0.00071 -0.00075 1.89213 A25 1.95161 0.00020 0.00029 0.00043 0.00072 1.95233 A26 1.91208 0.00000 0.00001 -0.00007 -0.00006 1.91203 A27 2.13284 0.00155 0.00119 0.00059 0.00178 2.13462 A28 2.11520 -0.00130 -0.00107 -0.00039 -0.00146 2.11374 A29 2.03514 -0.00026 -0.00012 -0.00020 -0.00032 2.03482 A30 1.91470 -0.00016 -0.00154 0.00126 -0.00027 1.91442 A31 1.92938 -0.00004 0.00001 -0.00005 -0.00004 1.92934 A32 1.91927 0.00005 0.00035 -0.00022 0.00013 1.91940 A33 1.90409 0.00009 0.00056 -0.00049 0.00007 1.90416 A34 1.89964 0.00004 0.00026 -0.00029 -0.00003 1.89961 A35 1.89636 0.00003 0.00038 -0.00024 0.00014 1.89651 A36 1.98802 0.00030 0.00016 0.00032 0.00048 1.98850 A37 2.11469 -0.00006 0.00052 -0.00074 -0.00021 2.11447 A38 2.18047 -0.00024 -0.00068 0.00042 -0.00026 2.18021 A39 2.07423 0.00067 0.00028 0.00059 0.00086 2.07510 A40 2.04840 -0.00058 -0.00022 -0.00055 -0.00077 2.04763 A41 2.16050 -0.00009 -0.00004 -0.00003 -0.00007 2.16043 A42 2.12707 0.00024 0.00005 0.00026 0.00031 2.12738 A43 2.06067 -0.00027 -0.00130 0.00104 -0.00026 2.06041 A44 2.09540 0.00003 0.00125 -0.00131 -0.00005 2.09535 A45 2.00291 0.00003 -0.00023 0.00031 0.00008 2.00299 A46 2.07518 -0.00033 -0.00083 0.00031 -0.00053 2.07465 A47 2.20507 0.00030 0.00106 -0.00062 0.00044 2.20550 A48 2.04263 0.00014 0.00042 -0.00023 0.00019 2.04282 A49 2.11533 -0.00003 0.00011 -0.00014 -0.00003 2.11530 A50 2.12522 -0.00011 -0.00053 0.00037 -0.00016 2.12506 A51 2.06798 0.00005 0.00038 -0.00038 0.00000 2.06799 A52 2.12565 0.00000 0.00040 -0.00038 0.00002 2.12567 A53 2.08955 -0.00006 -0.00078 0.00077 -0.00002 2.08953 A54 1.92512 0.00059 0.00064 0.00049 0.00113 1.92625 A55 2.13894 -0.00018 -0.00022 -0.00001 -0.00023 2.13871 A56 2.21910 -0.00041 -0.00042 -0.00049 -0.00091 2.21820 A57 1.92172 0.00003 0.00024 -0.00014 0.00010 1.92182 A58 2.11135 -0.00004 0.00041 -0.00060 -0.00019 2.11116 A59 2.25007 0.00001 -0.00065 0.00075 0.00009 2.25017 A60 2.06736 0.00001 0.00028 -0.00027 0.00001 2.06737 A61 2.08279 0.00007 0.00041 -0.00031 0.00010 2.08289 A62 2.13304 -0.00008 -0.00069 0.00058 -0.00011 2.13293 A63 2.11851 0.00036 0.00085 -0.00026 0.00059 2.11911 A64 2.08405 -0.00029 -0.00083 0.00039 -0.00044 2.08362 A65 2.08062 -0.00008 -0.00002 -0.00013 -0.00015 2.08046 A66 2.00039 0.00096 0.00077 0.00117 0.00194 2.00233 A67 2.12528 -0.00042 -0.00024 -0.00058 -0.00082 2.12445 A68 2.15751 -0.00054 -0.00053 -0.00059 -0.00112 2.15638 A69 2.10600 0.00007 0.00007 0.00004 0.00012 2.10611 A70 2.09906 -0.00007 -0.00045 0.00034 -0.00011 2.09895 A71 2.07804 -0.00000 0.00037 -0.00038 -0.00001 2.07803 A72 2.10447 -0.00002 -0.00042 0.00041 -0.00001 2.10445 A73 2.07528 -0.00014 -0.00105 0.00077 -0.00028 2.07500 A74 2.10343 0.00016 0.00147 -0.00117 0.00029 2.10373 A75 2.08725 0.00012 0.00046 -0.00030 0.00016 2.08742 A76 2.10387 0.00007 0.00057 -0.00040 0.00017 2.10404 A77 2.09204 -0.00018 -0.00103 0.00070 -0.00034 2.09171 A78 2.08844 0.00021 0.00088 -0.00058 0.00030 2.08874 A79 2.10368 -0.00002 0.00019 -0.00020 -0.00000 2.10368 A80 2.09107 -0.00018 -0.00107 0.00077 -0.00030 2.09077 A81 2.09957 -0.00030 -0.00097 0.00056 -0.00042 2.09916 A82 2.09068 0.00012 0.00030 -0.00012 0.00018 2.09086 A83 2.09293 0.00018 0.00067 -0.00044 0.00023 2.09317 A84 3.14084 -0.00000 -0.00013 0.00007 -0.00006 3.14078 A85 3.14111 0.00001 0.00014 -0.00004 0.00009 3.14121 D1 0.00643 0.00001 -0.00023 0.00069 0.00046 0.00689 D2 -3.13627 0.00005 0.00198 -0.00043 0.00154 -3.13473 D3 -0.00636 -0.00002 0.00022 -0.00117 -0.00095 -0.00731 D4 3.12653 -0.00003 -0.00028 -0.00060 -0.00088 3.12566 D5 -2.87904 -0.00009 0.00363 -0.00269 0.00094 -2.87810 D6 -0.79946 -0.00032 0.00376 -0.00400 -0.00025 -0.79971 D7 1.32222 0.00043 0.00517 -0.00362 0.00154 1.32376 D8 3.02981 -0.00000 -0.00006 0.00007 0.00001 3.02982 D9 0.01455 0.00002 -0.00015 0.00138 0.00123 0.01578 D10 -1.02954 0.00024 0.00106 0.00240 0.00345 -1.02609 D11 1.04731 0.00003 -0.00027 0.00283 0.00255 1.04986 D12 3.11837 -0.00004 0.00006 0.00244 0.00250 3.12087 D13 1.95693 0.00019 0.00104 0.00092 0.00196 1.95889 D14 -2.24941 -0.00002 -0.00029 0.00135 0.00106 -2.24835 D15 -0.17834 -0.00008 0.00004 0.00096 0.00101 -0.17734 D16 -0.02039 -0.00005 0.00014 -0.00167 -0.00153 -0.02192 D17 3.12723 -0.00005 -0.00095 -0.00010 -0.00105 3.12618 D18 -3.01970 -0.00002 0.00016 -0.00031 -0.00016 -3.01986 D19 0.12792 -0.00002 -0.00093 0.00126 0.00032 0.12824 D20 -0.00453 0.00001 0.00017 -0.00001 0.00017 -0.00436 D21 3.13823 -0.00004 -0.00213 0.00117 -0.00096 3.13727 D22 -0.00059 -0.00002 0.00000 -0.00095 -0.00095 -0.00154 D23 -3.13455 0.00001 0.00037 -0.00010 0.00027 -3.13428 D24 -0.00443 -0.00001 0.00009 -0.00070 -0.00061 -0.00504 D25 3.13189 -0.00002 -0.00022 -0.00033 -0.00056 3.13133 D26 0.01633 0.00004 -0.00008 0.00113 0.00105 0.01737 D27 -3.13164 0.00004 0.00107 -0.00053 0.00054 -3.13109 D28 -0.00729 -0.00002 -0.00001 -0.00025 -0.00025 -0.00754 D29 3.13969 -0.00000 0.00031 -0.00062 -0.00031 3.13938 D30 -0.91383 0.00005 0.00080 0.00798 0.00878 -0.90505 D31 1.23671 -0.00004 -0.00063 0.00824 0.00761 1.24432 D32 -2.99694 -0.00001 -0.00004 0.00794 0.00790 -2.98904 D33 -2.98251 0.00055 0.00127 0.01010 0.01137 -2.97114 D34 -0.83197 0.00046 -0.00016 0.01036 0.01020 -0.82177 D35 1.21757 0.00049 0.00043 0.01006 0.01049 1.22806 D36 1.18144 -0.00038 -0.00037 0.00783 0.00746 1.18890 D37 -2.95121 -0.00048 -0.00180 0.00809 0.00629 -2.94492 D38 -0.90167 -0.00044 -0.00121 0.00779 0.00658 -0.89509 D39 1.28737 0.00006 -0.00003 0.01324 0.01321 1.30058 D40 -0.79383 0.00010 0.00033 0.01334 0.01367 -0.78016 D41 -2.90408 0.00016 0.00110 0.01268 0.01378 -2.89029 D42 -2.94620 -0.00003 -0.00020 0.01090 0.01069 -2.93551 D43 1.25579 0.00001 0.00016 0.01099 0.01116 1.26694 D44 -0.85446 0.00007 0.00093 0.01034 0.01127 -0.84319 D45 -0.83690 0.00007 -0.00015 0.01354 0.01339 -0.82351 D46 -2.91810 0.00012 0.00021 0.01363 0.01385 -2.90425 D47 1.25484 0.00017 0.00098 0.01298 0.01396 1.26880 D48 -3.01831 -0.00040 -0.01353 -0.00519 -0.01873 -3.03704 D49 0.12199 -0.00021 -0.01037 -0.00532 -0.01569 0.10629 D50 1.20549 -0.00023 -0.01255 -0.00430 -0.01685 1.18864 D51 -1.93740 -0.00005 -0.00939 -0.00442 -0.01381 -1.95122 D52 -0.91017 -0.00052 -0.01342 -0.00605 -0.01947 -0.92964 D53 2.23013 -0.00034 -0.01026 -0.00618 -0.01644 2.21369 D54 1.11209 -0.00004 0.00093 -0.00362 -0.00269 1.10941 D55 -0.98847 -0.00002 0.00122 -0.00379 -0.00258 -0.99104 D56 -3.08237 -0.00006 0.00052 -0.00333 -0.00281 -3.08518 D57 -1.05437 0.00005 0.00227 -0.00364 -0.00137 -1.05574 D58 3.12826 0.00007 0.00256 -0.00382 -0.00126 3.12700 D59 1.03435 0.00003 0.00186 -0.00335 -0.00149 1.03286 D60 -3.12208 -0.00004 0.00103 -0.00308 -0.00205 -3.12413 D61 1.06054 -0.00002 0.00132 -0.00326 -0.00194 1.05860 D62 -1.03336 -0.00006 0.00062 -0.00279 -0.00217 -1.03554 D63 1.86522 -0.00001 -0.00003 -0.00091 -0.00094 1.86427 D64 -1.27762 0.00004 0.00243 -0.00217 0.00026 -1.27736 D65 -2.25637 -0.00009 -0.00165 -0.00035 -0.00201 -2.25838 D66 0.88398 -0.00004 0.00081 -0.00161 -0.00081 0.88318 D67 -0.16927 0.00001 -0.00015 -0.00099 -0.00115 -0.17042 D68 2.97108 0.00006 0.00231 -0.00225 0.00005 2.97113 D69 0.01000 -0.00021 -0.00072 -0.00072 -0.00145 0.00856 D70 3.14027 0.00005 0.00154 -0.00043 0.00110 3.14138 D71 -3.13035 -0.00038 -0.00375 -0.00060 -0.00435 -3.13470 D72 -0.00008 -0.00012 -0.00149 -0.00031 -0.00180 -0.00188 D73 3.14013 -0.00003 -0.00147 0.00074 -0.00073 3.13940 D74 0.00827 -0.00011 -0.00209 0.00086 -0.00123 0.00704 D75 -0.00269 0.00014 0.00152 0.00062 0.00214 -0.00055 D76 -3.13455 0.00007 0.00090 0.00074 0.00164 -3.13291 D77 3.13288 0.00029 0.00267 0.00018 0.00285 3.13573 D78 -0.00581 0.00022 0.00219 0.00000 0.00220 -0.00362 D79 0.00245 0.00002 0.00044 -0.00011 0.00033 0.00278 D80 -3.13623 -0.00004 -0.00004 -0.00029 -0.00033 -3.13656 D81 0.00294 -0.00007 -0.00052 -0.00051 -0.00104 0.00191 D82 -3.13909 -0.00006 -0.00073 0.00004 -0.00069 -3.13978 D83 3.13461 0.00001 0.00009 -0.00062 -0.00053 3.13408 D84 -0.00742 0.00002 -0.00011 -0.00007 -0.00019 -0.00761 D85 0.00538 0.00003 -0.00017 0.00145 0.00127 0.00666 D86 -3.12662 0.00005 0.00037 0.00083 0.00120 -3.12542 D87 3.13868 -0.00001 -0.00059 0.00053 -0.00006 3.13862 D88 0.00667 0.00001 -0.00005 -0.00008 -0.00013 0.00654 D89 -2.95086 -0.00002 -0.00018 -0.00049 -0.00067 -2.95153 D90 0.19135 -0.00003 -0.00002 -0.00096 -0.00099 0.19037 D91 0.19934 0.00002 0.00024 0.00046 0.00071 0.20005 D92 -2.94163 0.00001 0.00040 -0.00001 0.00039 -2.94124 D93 3.14102 -0.00003 -0.00025 -0.00020 -0.00045 3.14057 D94 -0.00220 0.00006 0.00066 0.00024 0.00090 -0.00130 D95 -0.00349 0.00003 0.00023 -0.00002 0.00021 -0.00328 D96 3.13647 0.00013 0.00114 0.00042 0.00156 3.13804 D97 3.13956 0.00005 0.00030 0.00051 0.00080 3.14036 D98 -0.00039 -0.00004 -0.00061 0.00006 -0.00056 -0.00095 D99 -0.00160 0.00004 0.00050 -0.00003 0.00047 -0.00113 D100 -3.14155 -0.00005 -0.00042 -0.00048 -0.00089 3.14074 D101 -3.13238 -0.00000 0.00040 -0.00056 -0.00015 -3.13254 D102 0.02328 0.00001 0.00083 -0.00078 0.00005 0.02333 D103 0.00859 0.00001 0.00024 -0.00008 0.00016 0.00875 D104 -3.11893 0.00002 0.00067 -0.00030 0.00036 -3.11857 D105 3.13407 0.00000 -0.00047 0.00058 0.00010 3.13417 D106 -0.00506 -0.00001 -0.00069 0.00069 -0.00001 -0.00506 D107 -0.00692 -0.00001 -0.00032 0.00011 -0.00020 -0.00712 D108 3.13715 -0.00002 -0.00054 0.00022 -0.00031 3.13683 D109 -0.00447 -0.00000 0.00002 -0.00006 -0.00004 -0.00451 D110 -3.13921 0.00001 0.00010 -0.00001 0.00009 -3.13912 D111 3.12322 -0.00001 -0.00041 0.00017 -0.00025 3.12297 D112 -0.01152 -0.00001 -0.00033 0.00021 -0.00011 -0.01163 D113 0.00117 0.00001 0.00013 0.00000 0.00013 0.00130 D114 -3.13874 -0.00000 0.00001 -0.00007 -0.00006 -3.13880 D115 3.14025 0.00001 0.00035 -0.00011 0.00024 3.14050 D116 0.00034 0.00000 0.00023 -0.00018 0.00005 0.00039 D117 -0.00139 -0.00000 -0.00020 0.00017 -0.00003 -0.00142 D118 -3.13982 0.00001 -0.00011 0.00027 0.00016 -3.13967 D119 3.13339 -0.00001 -0.00028 0.00012 -0.00016 3.13323 D120 -0.00504 -0.00000 -0.00019 0.00022 0.00003 -0.00501 D121 0.00303 0.00000 0.00013 -0.00014 -0.00001 0.00302 D122 3.14146 -0.00001 0.00004 -0.00024 -0.00020 3.14126 D123 -3.14023 0.00001 0.00025 -0.00007 0.00018 -3.14005 D124 -0.00180 0.00000 0.00016 -0.00017 -0.00001 -0.00181 Item Value Threshold Converged? Maximum Force 0.001554 0.000002 NO RMS Force 0.000269 0.000001 NO Maximum Displacement 0.066225 0.000006 NO RMS Displacement 0.012974 0.000004 NO Predicted change in Energy=-3.844847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743862 -1.569649 2.607356 2 9 0 -3.544297 -0.892685 1.752582 3 9 0 -6.953446 -0.970028 -1.450889 4 8 0 -0.789250 0.284136 -1.249802 5 7 0 -2.182618 2.000308 0.767838 6 7 0 1.565119 -1.045201 0.238231 7 7 0 -1.987053 2.736112 -0.345510 8 7 0 -3.808719 3.462698 0.766747 9 7 0 8.686480 0.811949 -1.708017 10 6 0 -1.503173 -0.188535 -0.134886 11 6 0 -0.869284 -1.549492 0.274501 12 6 0 -1.363583 0.831039 1.020941 13 6 0 -2.978603 -0.399192 -0.489953 14 6 0 -0.775906 -2.497225 -0.924057 15 6 0 0.493065 -1.363037 0.891271 16 6 0 -3.932067 -0.746027 0.464917 17 6 0 -3.432732 -0.252292 -1.801428 18 6 0 2.661058 -0.940076 1.070927 19 6 0 -5.271364 -0.943387 0.178570 20 6 0 -4.768554 -0.442234 -2.142553 21 6 0 -3.279241 2.436086 1.408138 22 6 0 2.402703 -1.185161 2.391863 23 6 0 -5.663905 -0.784571 -1.142027 24 6 0 3.965851 -0.574543 0.488098 25 6 0 -2.985066 3.602109 -0.300386 26 6 0 5.149841 -0.670413 1.230613 27 6 0 4.024350 -0.121291 -0.835894 28 6 0 6.366097 -0.312727 0.671032 29 6 0 5.236627 0.237313 -1.405820 30 6 0 6.411177 0.143788 -0.651601 31 6 0 7.671554 0.513905 -1.237404 32 1 0 -1.527051 -1.981236 1.036388 33 1 0 -0.317086 1.139680 1.084456 34 1 0 -1.677748 0.408279 1.975204 35 1 0 -0.106995 -2.075319 -1.674767 36 1 0 -1.761583 -2.650473 -1.369263 37 1 0 -0.382406 -3.464615 -0.604894 38 1 0 -1.009636 1.225400 -1.362777 39 1 0 -2.709502 0.009142 -2.564914 40 1 0 -5.977827 -1.207863 0.955144 41 1 0 -5.118994 -0.329413 -3.161287 42 1 0 -3.637671 1.982966 2.322009 43 1 0 3.079421 -1.153675 3.232733 44 1 0 -3.115669 4.358446 -1.060661 45 1 0 5.127200 -1.039523 2.250349 46 1 0 3.105921 -0.053342 -1.407065 47 1 0 7.281562 -0.389855 1.246702 48 1 0 5.280741 0.590540 -2.429977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424616 0.000000 3 F 8.722238 4.678729 0.000000 4 O 4.545835 4.241404 6.293702 0.000000 5 N 4.969175 3.345638 6.042056 2.992924 0.000000 6 N 2.561692 5.331290 8.684741 3.086168 4.858101 7 N 5.892104 4.471596 6.294632 2.874832 1.348777 8 N 7.031241 4.473382 5.869947 4.825652 2.186959 9 N 9.347708 12.824720 15.743216 9.501474 11.210680 10 C 3.804804 2.867848 5.661102 1.405753 2.463248 11 C 2.836346 3.125990 6.350572 2.385812 3.816976 12 C 3.566698 2.874376 6.371841 2.405251 1.449852 13 C 4.981971 2.364848 4.128998 2.416108 2.823691 14 C 3.954867 4.171683 6.385286 2.800403 5.006910 15 C 1.746578 4.154922 7.816053 2.990268 4.299605 16 C 5.208906 1.352759 3.584581 3.725426 3.270273 17 C 6.214237 3.612968 3.610187 2.753188 3.638423 18 C 2.536260 6.242862 9.939776 4.334640 5.674409 19 C 6.517219 2.337273 2.342060 4.861729 4.307311 20 C 7.363384 4.107772 2.351749 4.142400 4.596026 21 C 5.802534 3.357024 5.768486 4.230318 1.342560 22 C 1.716398 5.988408 10.116845 5.060546 5.814623 23 C 7.465501 3.589316 1.338919 4.991595 4.850000 24 C 3.982801 7.622496 11.097167 5.135037 6.671715 25 C 7.007635 4.972986 6.162478 4.090470 2.085856 26 C 4.702839 8.712628 12.400394 6.506644 7.817408 27 C 4.971450 8.036148 11.027719 4.848343 6.752747 28 C 6.077725 9.986091 13.503512 7.432687 8.856638 29 C 6.289327 9.399841 12.249799 6.028077 7.929574 30 C 6.758338 10.293971 13.434754 7.226596 8.905886 31 C 8.192454 11.692469 14.701642 8.463932 10.165388 32 H 2.791843 2.401491 6.054325 3.301958 4.044079 33 H 3.284098 3.871923 7.410810 2.530544 2.078734 34 H 3.189986 2.286061 6.439785 3.347463 2.060869 35 H 4.395024 4.996038 6.938710 2.492609 5.185101 36 H 4.822752 4.001725 5.457655 3.093805 5.135585 37 H 3.895886 4.708511 7.079353 3.825515 5.915281 38 H 5.162268 4.540513 6.336920 0.973299 2.552625 39 H 6.416438 4.488981 4.495653 2.343610 3.917855 40 H 6.931218 2.580177 2.607181 5.831739 4.973032 41 H 8.317962 5.190670 2.588641 4.772515 5.430278 42 H 5.648037 2.932974 5.826602 4.874153 2.129067 43 H 2.453358 6.792098 11.073774 6.093196 6.611533 44 H 7.968227 5.972641 6.578255 4.695530 3.126469 45 H 4.429689 8.687013 12.635110 7.000537 8.054307 46 H 4.898376 7.410349 10.101144 3.912924 6.075881 47 H 6.781210 10.849330 14.499967 8.474951 9.773070 48 H 7.115083 9.878009 12.372119 6.191242 8.241068 6 7 8 9 10 6 N 0.000000 7 N 5.220825 0.000000 8 N 7.034104 2.254664 0.000000 9 N 7.612534 10.930834 13.010800 0.000000 10 C 3.207415 2.971878 4.411347 10.358800 0.000000 11 C 2.486352 4.472161 5.831349 10.040887 1.556155 12 C 3.565138 2.425945 3.601241 10.413997 1.547563 13 C 4.646826 3.291529 4.145187 11.790874 1.532105 14 C 2.989930 5.402722 6.897641 10.054948 2.545930 15 C 1.294906 4.948094 6.465954 8.866731 2.533262 16 C 5.509986 4.070032 4.221336 12.898707 2.563218 17 C 5.455953 3.624947 4.531891 12.166209 2.550417 18 C 1.380405 6.093077 7.831663 6.862786 4.399957 19 C 6.837501 4.959846 4.679622 14.193725 3.855816 20 C 6.793167 4.589988 4.963245 13.520345 3.841589 21 C 6.079134 2.198874 1.321234 12.471036 3.524766 22 C 2.315009 6.491498 7.926244 7.764233 4.757477 23 C 7.364227 5.152561 5.012427 14.450010 4.322186 24 C 2.459159 6.862390 8.764753 5.387915 5.517910 25 C 6.526239 1.322126 1.355216 12.082691 4.073374 26 C 3.738384 8.063735 9.876921 4.831228 6.808772 27 C 2.838163 6.673993 8.761871 4.833942 5.572202 28 C 4.875780 8.950078 10.853105 3.508411 7.911406 29 C 4.222288 7.716852 9.845884 3.510416 6.871791 30 C 5.068508 8.794550 10.838503 2.596046 7.938159 31 C 6.472778 9.950999 12.021176 1.157749 9.267393 32 H 3.327872 4.937065 5.908902 10.938458 2.141549 33 H 3.005412 2.717018 4.205811 9.432366 2.158182 34 H 3.955486 3.301544 3.915467 11.006647 2.199806 35 H 2.741654 5.333987 7.094602 9.255410 2.807223 36 H 4.028384 5.487640 6.791477 11.012045 2.766153 37 H 3.218272 6.410241 7.849120 10.087149 3.494243 38 H 3.787905 2.066985 4.168362 9.711066 1.936623 39 H 5.219353 3.589436 4.922935 11.456316 2.720173 40 H 7.578684 5.759593 5.153121 15.040411 4.716961 41 H 7.533023 5.209135 5.614835 13.928597 4.717320 42 H 6.370318 3.226055 2.153533 13.019105 3.912523 43 H 3.357368 7.321436 8.650922 7.727471 5.768234 44 H 7.266107 2.101710 2.149907 12.340480 4.912457 45 H 4.091097 8.462063 10.115420 5.636052 7.097561 46 H 2.462692 5.903079 8.056068 5.655258 4.783352 47 H 5.841593 9.910299 11.750185 3.485469 8.894992 48 H 4.858068 7.859346 10.054184 3.488453 7.203880 11 12 13 14 15 11 C 0.000000 12 C 2.543311 0.000000 13 C 2.521271 2.530723 0.000000 14 C 1.530836 3.899451 3.072794 0.000000 15 C 1.507039 2.877138 3.858660 2.488390 0.000000 16 C 3.172136 3.064866 1.393256 3.867466 4.488237 17 C 3.544498 3.663434 1.395629 3.587231 4.888380 18 C 3.670014 4.397395 5.876622 4.268185 2.216160 19 C 4.444645 4.373663 2.449453 4.882554 5.823460 20 C 4.719372 4.818998 2.436568 4.652844 6.143012 21 C 4.793523 2.529001 3.425191 6.003614 5.378734 22 C 3.914315 4.486580 6.154760 4.777070 2.435187 23 C 5.057672 5.077538 2.790083 5.183940 6.509778 24 C 4.937072 5.537368 7.015182 5.308026 3.583924 25 C 5.598752 3.471879 4.005794 6.516995 6.178197 26 C 6.157662 6.687526 8.312972 6.564627 4.720216 27 C 5.217316 5.777939 7.016998 5.356799 4.122500 28 C 7.351025 7.821675 9.416942 7.637051 5.970274 29 C 6.580144 7.057226 8.290594 6.622714 5.508096 30 C 7.531931 7.982268 9.406856 7.661811 6.298812 31 C 8.915682 9.318498 10.715330 8.973554 7.719124 32 H 1.095231 2.817063 2.634309 2.161900 2.117568 33 H 2.862272 1.092909 3.454065 4.179918 2.637661 34 H 2.716408 1.089974 2.901936 4.202498 3.004147 35 H 2.158060 4.158458 3.529777 1.090418 2.729829 36 H 2.170326 4.241745 2.706029 1.092361 3.442520 37 H 2.162888 4.696668 4.018740 1.092041 2.724260 38 H 3.224966 2.441907 2.697769 3.755668 3.746845 39 H 3.725321 3.917316 2.131811 3.565540 4.907599 40 H 5.164997 5.045066 3.426017 5.679246 6.473067 41 H 5.599398 5.739406 3.423765 5.344812 6.999057 42 H 4.933003 2.862026 3.743818 6.228865 5.505063 43 H 4.949756 5.345222 7.150335 5.826455 3.495070 44 H 6.460080 4.454826 4.793706 7.245231 7.040480 45 H 6.334183 6.865909 8.580404 6.859185 4.840141 46 H 4.568193 5.162732 6.162966 4.612422 3.718154 47 H 8.290128 8.733847 10.406106 8.606741 6.867103 48 H 7.051011 7.490909 8.541665 6.963121 6.145648 16 17 18 19 20 16 C 0.000000 17 C 2.372642 0.000000 18 C 6.623760 6.771835 0.000000 19 C 1.383713 2.789009 7.982457 0.000000 20 C 2.755159 1.391713 8.110083 2.427259 0.000000 21 C 3.382557 4.189541 6.841004 4.111110 4.807305 22 C 6.635907 7.246119 1.368095 7.990521 8.517030 23 C 2.362842 2.386685 8.615472 1.386827 1.385605 24 C 7.899813 7.751438 1.475055 9.249756 9.122919 25 C 4.515394 4.160522 7.375003 5.110586 4.788644 26 C 9.114442 9.112006 2.508437 10.477729 10.478782 27 C 8.086221 7.520471 2.482930 9.386973 8.895253 28 C 10.309336 10.106125 3.778995 11.664937 11.485360 29 C 9.409121 8.692180 3.762190 10.692156 10.055257 30 C 10.441316 9.918746 4.266762 11.762351 11.293925 31 C 11.795310 11.144970 5.705044 13.101443 12.509588 32 H 2.763408 3.830674 4.315723 3.979053 4.793906 33 H 4.124052 4.469134 3.632480 5.450198 5.721154 34 H 2.948787 4.216548 4.632603 4.238982 5.218465 35 H 4.580005 3.794733 4.060755 5.602395 4.961444 36 H 3.420838 2.954788 5.332892 4.198629 3.810009 37 H 4.597316 4.588595 4.294689 5.556286 5.544140 38 H 3.970843 2.871826 4.907769 5.024113 4.185513 39 H 3.353330 1.083661 6.554637 3.872616 2.149843 40 H 2.153776 3.871604 8.643810 1.082638 3.412369 41 H 3.838192 2.167635 8.877711 3.399238 1.083215 42 H 3.314040 4.694797 7.055733 3.978295 5.205075 43 H 7.549036 8.280302 2.212252 8.894253 9.538897 44 H 5.389762 4.680617 8.123335 5.855950 5.191247 45 H 9.238194 9.503108 2.735468 10.603379 10.843445 46 H 7.315559 6.553555 2.669203 8.572358 7.918304 47 H 11.246489 11.140292 4.656468 12.610442 12.517791 48 H 9.748982 8.776676 4.632694 10.977448 10.106313 21 22 23 24 25 21 C 0.000000 22 C 6.809232 0.000000 23 C 4.750010 8.815839 0.000000 24 C 7.899476 2.537835 9.769013 0.000000 25 C 2.089307 7.693778 5.208407 8.147477 0.000000 26 C 8.985058 3.026588 11.071565 1.400840 9.315316 27 C 8.057189 3.765630 9.715757 1.400648 7.955023 28 C 10.056434 4.408049 12.175007 2.421404 10.184000 29 C 9.234336 4.947418 10.951503 2.420931 8.952099 30 C 10.168646 5.205444 12.120643 2.791870 10.018619 31 C 11.428631 6.619607 13.398866 4.230167 11.134567 32 H 4.766665 4.232495 4.826082 5.696611 5.923387 33 H 3.249585 3.809390 6.103150 4.651640 3.885802 34 H 2.645439 4.400311 5.198988 5.918414 4.133757 35 H 6.318246 4.860910 5.729668 4.849575 6.511944 36 H 5.990853 5.799525 4.331437 6.368891 6.460200 37 H 6.874753 4.683300 5.946881 5.334274 7.536920 38 H 3.780852 5.617133 5.074538 5.605444 3.267988 39 H 4.690395 7.220155 3.373883 7.363552 4.255988 40 H 4.556965 8.502820 2.162372 9.974765 5.802482 41 H 5.649099 9.388594 2.140445 9.793492 5.309921 42 H 1.081180 6.821145 4.874878 8.229072 3.150313 43 H 7.526494 1.079815 9.783687 2.941798 8.478114 44 H 3.133240 8.550084 5.740274 8.768179 1.080334 45 H 9.135504 2.732054 11.314644 2.161127 9.688130 46 H 7.408976 4.025839 8.804249 2.145407 7.189380 47 H 10.933552 5.074166 13.169926 3.406396 11.123530 48 H 9.560882 5.889512 11.105631 3.406100 9.051424 26 27 28 29 30 26 C 0.000000 27 C 2.416343 0.000000 28 C 1.385767 2.791282 0.000000 29 C 2.789673 1.386733 2.427254 0.000000 30 C 2.407617 2.408563 1.399927 1.398986 0.000000 31 C 3.721929 3.723813 2.455537 2.456367 1.438298 32 H 6.807118 6.146778 8.075840 7.525534 8.389309 33 H 5.760650 4.911808 6.851668 6.153005 7.019632 34 H 6.952263 6.379391 8.180719 7.698645 8.508864 35 H 6.168412 4.646498 7.107068 5.828798 6.961169 36 H 7.645114 6.337055 8.699830 7.570705 8.667003 37 H 6.463931 5.536305 7.556764 6.776377 7.692563 38 H 6.946865 5.237575 7.804079 6.324078 7.532870 39 H 8.754261 6.953508 9.640614 8.033462 9.320176 40 H 11.144044 10.219197 12.379598 11.551045 12.565668 41 H 11.173810 9.436710 12.107612 10.518637 11.809627 42 H 9.244021 8.550252 10.395736 9.782493 10.639750 43 H 2.920388 4.302608 4.251088 5.301374 5.279400 44 H 9.942737 8.431989 10.710860 9.320071 10.425521 45 H 1.084720 3.403576 2.134793 3.874256 3.386759 46 H 3.393483 1.083681 3.874857 2.150439 3.396219 47 H 2.150164 3.875405 1.084168 3.407488 2.155435 48 H 3.873894 2.150889 3.407366 1.084257 2.154088 31 32 33 34 35 31 C 0.000000 32 H 9.798479 0.000000 33 H 8.342722 3.347602 0.000000 34 H 9.886428 2.571743 1.783194 0.000000 35 H 8.209823 3.061988 4.241895 4.685917 0.000000 36 H 9.950616 2.507996 4.740524 4.533040 1.778144 37 H 9.005274 2.490870 4.904866 4.830541 1.774999 38 H 8.711200 4.038097 2.544783 3.500883 3.436109 39 H 10.477757 4.281259 4.507734 4.672955 3.451143 40 H 13.931165 4.518198 6.129573 4.705647 6.491193 41 H 12.961891 5.766372 6.575932 6.226548 5.511630 42 H 11.946805 4.671449 3.642657 2.537954 6.701461 43 H 6.621981 5.169949 4.627185 5.162532 5.923363 44 H 11.453206 6.863883 4.774311 5.185356 7.128996 45 H 4.588169 6.829318 5.979004 6.962697 6.623912 46 H 4.603864 5.581368 4.398631 5.876762 3.805638 47 H 2.672014 8.953680 7.752758 9.024243 8.121979 48 H 2.672843 8.060753 6.632380 8.237682 6.058452 36 37 38 39 40 36 H 0.000000 37 H 1.774604 0.000000 38 H 3.948146 4.792082 0.000000 39 H 3.066216 4.617797 2.411216 0.000000 40 H 5.026003 6.231805 5.998037 4.955186 0.000000 41 H 4.457676 6.228957 4.747515 2.505181 4.295843 42 H 6.214013 6.988538 4.588914 5.351589 4.186411 43 H 6.845005 5.661455 6.595385 8.275052 9.339383 44 H 7.145189 8.299322 3.787166 4.619978 6.575653 45 H 7.946829 6.662526 7.472972 9.257449 11.181571 46 H 5.517165 4.944562 4.309867 5.929895 9.456607 47 H 9.681536 8.462798 8.840950 10.700886 13.287796 48 H 7.824551 7.200447 6.411771 8.012503 11.893219 41 42 43 44 45 41 H 0.000000 42 H 6.132532 0.000000 43 H 10.429617 7.469087 0.000000 44 H 5.513797 4.166275 9.337872 0.000000 45 H 11.609244 9.271653 2.274095 10.394506 0.000000 46 H 8.414436 7.970482 4.768560 7.634923 4.293577 47 H 13.160843 11.225694 4.710173 11.660733 2.463869 48 H 10.465926 10.200897 6.320948 9.304400 4.958440 46 47 48 46 H 0.000000 47 H 4.959002 0.000000 48 H 2.488127 4.299119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902103 0.0619175 0.0599100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3114034704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.001411 -0.001741 0.000607 Rot= 1.000000 -0.000083 0.000071 -0.000006 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2347 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3695 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87351144 A.U. after 10 cycles NFock= 10 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 -0.000125487 0.000015587 -0.000011206 2 9 0.000222098 0.000048655 0.000033831 3 9 0.000130627 0.000011076 0.000043935 4 8 0.000066401 0.000258363 0.000013396 5 7 0.000142592 0.000150762 -0.000089854 6 7 0.000038576 0.000014637 0.000148902 7 7 0.000293234 -0.000260320 0.000004707 8 7 -0.000031936 -0.000113846 0.000020833 9 7 -0.000150018 -0.000044477 0.000069746 10 6 -0.000012510 -0.000135733 0.000017184 11 6 0.000045351 0.000094879 -0.000224486 12 6 -0.000280011 0.000141277 -0.000074605 13 6 0.000004636 -0.000076355 -0.000145122 14 6 0.000031094 0.000056750 0.000015361 15 6 0.000231182 -0.000098694 -0.000017620 16 6 0.000003594 -0.000008249 -0.000088590 17 6 0.000084102 -0.000070930 0.000157758 18 6 -0.000103209 0.000090931 -0.000174059 19 6 0.000022930 0.000008214 -0.000083406 20 6 -0.000058345 -0.000042482 0.000075195 21 6 0.000009282 0.000403017 -0.000169637 22 6 0.000042641 -0.000066209 0.000032570 23 6 -0.000152364 0.000006124 -0.000091472 24 6 0.000034981 0.000022436 -0.000086861 25 6 -0.000136836 -0.000196044 0.000300068 26 6 -0.000075558 0.000071061 -0.000196715 27 6 -0.000071218 -0.000080004 0.000221305 28 6 -0.000165734 0.000031228 -0.000152897 29 6 0.000109596 -0.000058855 0.000249862 30 6 0.000035846 -0.000004635 0.000012761 31 6 0.000281461 0.000086439 -0.000113723 32 1 -0.000096982 -0.000037578 0.000093135 33 1 0.000033845 -0.000129829 -0.000011165 34 1 -0.000081941 -0.000033511 0.000096654 35 1 -0.000005899 0.000037456 0.000076170 36 1 -0.000096402 0.000042441 -0.000013736 37 1 0.000007812 -0.000023015 0.000006797 38 1 -0.000135477 -0.000103803 0.000035689 39 1 0.000054103 -0.000006251 0.000020268 40 1 0.000018231 0.000014577 -0.000040213 41 1 -0.000006875 0.000003836 0.000046642 42 1 -0.000063159 0.000027339 -0.000019377 43 1 -0.000032312 0.000009786 -0.000048688 44 1 -0.000009210 -0.000000120 0.000039801 45 1 -0.000027543 -0.000038768 0.000035521 46 1 -0.000110822 -0.000042028 0.000028478 47 1 0.000034102 0.000024587 -0.000065166 48 1 0.000051529 0.000000278 0.000022028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403017 RMS 0.000108683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367337 RMS 0.000099467 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.00D-05 DEPred=-3.84D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 5.0454D-01 1.9166D-01 Trust test= 7.80D-01 RLast= 6.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00235 0.00348 0.00553 0.00692 0.00853 Eigenvalues --- 0.01024 0.01099 0.01251 0.01428 0.01503 Eigenvalues --- 0.01576 0.01576 0.01699 0.01741 0.01788 Eigenvalues --- 0.01999 0.02092 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02184 0.02185 0.02193 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02332 0.02389 0.02491 Eigenvalues --- 0.02551 0.02571 0.02632 0.03966 0.04572 Eigenvalues --- 0.04823 0.05205 0.05453 0.05652 0.05730 Eigenvalues --- 0.05789 0.06468 0.07274 0.09172 0.12646 Eigenvalues --- 0.13814 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16178 0.16755 Eigenvalues --- 0.17193 0.18102 0.19217 0.21649 0.22046 Eigenvalues --- 0.22293 0.22499 0.23262 0.23641 0.23804 Eigenvalues --- 0.23940 0.24341 0.24645 0.24825 0.24930 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25527 Eigenvalues --- 0.26203 0.27261 0.28336 0.29135 0.29494 Eigenvalues --- 0.29863 0.31774 0.32782 0.32996 0.34300 Eigenvalues --- 0.34452 0.34556 0.34574 0.34806 0.35204 Eigenvalues --- 0.35367 0.35464 0.35481 0.35482 0.35535 Eigenvalues --- 0.35623 0.35704 0.35807 0.35919 0.36013 Eigenvalues --- 0.36068 0.38310 0.39815 0.41896 0.42472 Eigenvalues --- 0.42980 0.43559 0.45149 0.45710 0.46127 Eigenvalues --- 0.46539 0.46750 0.47314 0.47521 0.47669 Eigenvalues --- 0.47878 0.48100 0.48214 0.49497 0.51921 Eigenvalues --- 0.52721 0.53687 0.54971 0.56747 0.59656 Eigenvalues --- 0.61525 0.65367 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.30547490D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20994 0.28168 0.26758 0.24079 Iteration 1 RMS(Cart)= 0.01342582 RMS(Int)= 0.00004790 Iteration 2 RMS(Cart)= 0.00010667 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30055 -0.00006 0.00103 -0.00145 -0.00042 3.30013 R2 3.24352 0.00009 0.00082 -0.00092 -0.00010 3.24342 R3 2.55634 0.00009 0.00069 -0.00079 -0.00010 2.55624 R4 2.53019 -0.00014 -0.00126 0.00150 0.00024 2.53043 R5 2.65649 -0.00002 -0.00066 0.00060 -0.00005 2.65643 R6 1.83927 -0.00008 0.00001 -0.00009 -0.00007 1.83920 R7 2.54882 -0.00027 0.00009 -0.00054 -0.00045 2.54837 R8 2.73982 -0.00011 -0.00067 0.00077 0.00009 2.73992 R9 2.53707 0.00011 0.00075 -0.00075 -0.00000 2.53707 R10 2.44702 -0.00017 -0.00094 0.00103 0.00010 2.44712 R11 2.60859 -0.00026 -0.00028 -0.00006 -0.00033 2.60825 R12 2.49846 0.00010 0.00006 0.00009 0.00014 2.49860 R13 2.49677 -0.00030 -0.00105 0.00093 -0.00012 2.49665 R14 2.56099 -0.00015 -0.00041 0.00027 -0.00014 2.56084 R15 2.18783 -0.00017 -0.00018 0.00015 -0.00003 2.18780 R16 2.94071 -0.00016 0.00090 -0.00181 -0.00091 2.93980 R17 2.92447 0.00004 0.00018 -0.00021 -0.00003 2.92444 R18 2.89526 -0.00028 -0.00037 0.00017 -0.00020 2.89506 R19 2.89286 -0.00015 0.00004 -0.00038 -0.00034 2.89252 R20 2.84789 -0.00003 -0.00010 -0.00005 -0.00014 2.84775 R21 2.06969 0.00014 0.00039 -0.00024 0.00015 2.06984 R22 2.06530 -0.00000 0.00012 -0.00015 -0.00003 2.06527 R23 2.05975 0.00012 0.00018 -0.00013 0.00005 2.05980 R24 2.63287 -0.00028 -0.00055 0.00057 0.00001 2.63288 R25 2.63736 -0.00024 -0.00009 -0.00023 -0.00031 2.63704 R26 2.06059 -0.00004 -0.00014 0.00016 0.00002 2.06061 R27 2.06426 0.00009 0.00010 -0.00001 0.00009 2.06435 R28 2.06366 0.00003 0.00002 0.00003 0.00005 2.06371 R29 2.61484 -0.00001 -0.00020 0.00028 0.00008 2.61491 R30 2.62996 0.00006 -0.00024 0.00038 0.00014 2.63010 R31 2.04782 0.00002 0.00007 -0.00004 0.00003 2.04785 R32 2.58533 0.00005 -0.00015 0.00029 0.00014 2.58546 R33 2.78745 -0.00007 -0.00003 -0.00014 -0.00016 2.78729 R34 2.62072 -0.00003 0.00021 -0.00036 -0.00016 2.62057 R35 2.04589 -0.00004 -0.00005 -0.00002 -0.00007 2.04582 R36 2.61841 -0.00006 0.00018 -0.00037 -0.00018 2.61823 R37 2.04698 -0.00004 0.00002 -0.00011 -0.00009 2.04689 R38 2.04313 -0.00001 0.00009 -0.00015 -0.00007 2.04307 R39 2.04056 -0.00006 -0.00007 -0.00002 -0.00009 2.04046 R40 2.64720 -0.00015 -0.00048 0.00040 -0.00008 2.64712 R41 2.64684 -0.00031 -0.00008 -0.00040 -0.00049 2.64636 R42 2.04153 -0.00002 -0.00001 -0.00008 -0.00009 2.04145 R43 2.61872 0.00004 -0.00015 0.00028 0.00013 2.61885 R44 2.04982 0.00005 0.00025 -0.00025 -0.00000 2.04982 R45 2.62054 0.00013 -0.00012 0.00036 0.00023 2.62078 R46 2.04786 0.00008 0.00013 -0.00001 0.00012 2.04798 R47 2.64548 -0.00020 -0.00017 -0.00010 -0.00026 2.64522 R48 2.04878 -0.00001 0.00009 -0.00014 -0.00005 2.04873 R49 2.64370 -0.00013 -0.00016 0.00002 -0.00014 2.64356 R50 2.04895 -0.00002 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Maximum Force 0.000367 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.105084 0.000006 NO RMS Displacement 0.013440 0.000004 NO Predicted change in Energy=-1.153267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743039 -1.578444 2.607811 2 9 0 -3.549474 -0.906688 1.754077 3 9 0 -6.954282 -0.979023 -1.454204 4 8 0 -0.792390 0.283780 -1.240742 5 7 0 -2.171340 2.002578 0.768697 6 7 0 1.561442 -1.046665 0.239205 7 7 0 -1.956647 2.734030 -0.343706 8 7 0 -3.781009 3.483507 0.750644 9 7 0 8.676566 0.826929 -1.712051 10 6 0 -1.507160 -0.193105 -0.128202 11 6 0 -0.872091 -1.554270 0.276812 12 6 0 -1.368748 0.823723 1.030161 13 6 0 -2.981753 -0.404417 -0.485897 14 6 0 -0.778639 -2.497916 -0.924733 15 6 0 0.490646 -1.368131 0.892636 16 6 0 -3.935920 -0.756025 0.466531 17 6 0 -3.434084 -0.254853 -1.797517 18 6 0 2.657794 -0.942036 1.071128 19 6 0 -5.274535 -0.954608 0.177662 20 6 0 -4.769219 -0.445690 -2.141127 21 6 0 -3.268927 2.451856 1.397916 22 6 0 2.400991 -1.190679 2.391776 23 6 0 -5.665392 -0.792204 -1.142912 24 6 0 3.961198 -0.572686 0.487816 25 6 0 -2.945330 3.611231 -0.308475 26 6 0 5.146413 -0.667929 1.228371 27 6 0 4.017158 -0.116656 -0.835060 28 6 0 6.361306 -0.306752 0.667900 29 6 0 5.228091 0.245493 -1.405903 30 6 0 6.403880 0.152641 -0.653672 31 6 0 7.662859 0.526239 -1.240535 32 1 0 -1.528955 -1.989068 1.037859 33 1 0 -0.319575 1.120637 1.104250 34 1 0 -1.697096 0.404095 1.981056 35 1 0 -0.111307 -2.072572 -1.674921 36 1 0 -1.764710 -2.651084 -1.369207 37 1 0 -0.383269 -3.465760 -0.609190 38 1 0 -1.016012 1.224502 -1.351524 39 1 0 -2.710209 0.009351 -2.559458 40 1 0 -5.981612 -1.222798 0.952352 41 1 0 -5.118217 -0.330547 -3.160045 42 1 0 -3.641496 2.004011 2.308686 43 1 0 3.078102 -1.159762 3.232287 44 1 0 -3.060061 4.367974 -1.070839 45 1 0 5.125938 -1.039396 2.247297 46 1 0 3.097809 -0.049381 -1.404950 47 1 0 7.277707 -0.383462 1.242085 48 1 0 5.270120 0.600842 -2.429366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427842 0.000000 3 F 8.723991 4.678784 0.000000 4 O 4.542772 4.241187 6.293580 0.000000 5 N 4.969876 3.366609 6.058694 2.982217 0.000000 6 N 2.561809 5.332532 8.682728 3.082345 4.848907 7 N 5.881938 4.493620 6.324265 2.857253 1.348538 8 N 7.038425 4.509357 5.902982 4.809960 2.187353 9 N 9.348149 12.825581 15.736943 9.496224 11.189876 10 C 3.803725 2.867616 5.661014 1.405725 2.463045 11 C 2.835980 3.125709 6.349833 2.384900 3.818529 12 C 3.566375 2.876446 6.373394 2.404315 1.449902 13 C 4.982313 2.364755 4.129016 2.415930 2.832738 14 C 3.954718 4.169599 6.381688 2.799622 5.006172 15 C 1.746356 4.156631 7.815755 2.987691 4.296884 16 C 5.210960 1.352706 3.584615 3.725286 3.288607 17 C 6.213466 3.612758 3.610275 2.752938 3.643621 18 C 2.536277 6.244826 9.938344 4.330258 5.664164 19 C 6.519662 2.337352 2.342036 4.861595 4.327135 20 C 7.363459 4.107665 2.351767 4.142220 4.605439 21 C 5.814038 3.389009 5.786827 4.218567 1.342559 22 C 1.716345 5.991273 10.117189 5.056373 5.808398 23 C 7.466866 3.589256 1.339045 4.991339 4.865538 24 C 3.982773 7.623987 11.094335 5.130112 6.657244 25 C 7.002965 5.003069 6.201195 4.071388 2.084976 26 C 4.703361 8.715035 12.398380 6.501665 7.803359 27 C 4.970919 8.036274 11.022682 4.843209 6.735035 28 C 6.078271 9.988156 13.500376 7.427449 8.840204 29 C 6.289065 9.399928 12.243855 6.022867 7.909981 30 C 6.758627 10.295081 13.429892 7.221367 8.887057 31 C 8.192886 11.693477 14.695996 8.458725 10.145347 32 H 2.792009 2.401461 6.055142 3.301573 4.051955 33 H 3.267244 3.868407 7.414419 2.534339 2.078328 34 H 3.205860 2.280566 6.430555 3.348575 2.061521 35 H 4.394982 4.993827 6.933317 2.490939 5.178982 36 H 4.822451 3.997900 5.452951 3.094404 5.137368 37 H 3.896104 4.707307 7.076449 3.824302 5.915952 38 H 5.160146 4.539291 6.334755 0.973261 2.536833 39 H 6.414568 4.488884 4.495623 2.343577 3.916625 40 H 6.934547 2.580306 2.607111 5.831592 4.995493 41 H 8.317435 5.190519 2.588736 4.772201 5.437147 42 H 5.669886 2.964495 5.833729 4.865700 2.129067 43 H 2.453118 6.795139 11.074502 6.088720 6.605022 44 H 7.959644 6.003477 6.625881 4.674596 3.125511 45 H 4.430615 8.690435 12.634733 6.995986 8.043017 46 H 4.897471 7.409507 10.095107 3.907890 6.057987 47 H 6.781968 10.851902 14.497386 8.469718 9.757140 48 H 7.114555 9.877200 12.364583 6.186063 8.219963 6 7 8 9 10 6 N 0.000000 7 N 5.197153 0.000000 8 N 7.023234 2.255574 0.000000 9 N 7.612013 10.889198 12.973567 0.000000 10 C 3.206224 2.969277 4.411376 10.356511 0.000000 11 C 2.486194 4.466634 5.836567 10.040047 1.555673 12 C 3.565105 2.425368 3.601608 10.412880 1.547548 13 C 4.645307 3.304681 4.157379 11.787115 1.532000 14 C 2.989458 5.394307 6.899169 10.053625 2.545065 15 C 1.294958 4.934118 6.465724 8.866339 2.532593 16 C 5.509731 4.093224 4.251864 12.896773 2.563095 17 C 5.452566 3.637280 4.537490 12.159169 2.550188 18 C 1.380228 6.066983 7.819611 6.863012 4.398424 19 C 6.836874 4.988613 4.717605 14.190776 3.855717 20 C 6.790024 4.609978 4.977699 13.512690 3.841444 21 C 6.075749 2.198851 1.321171 12.450184 3.525433 22 C 2.314983 6.471107 7.922024 7.764984 4.755954 23 C 7.362210 5.179561 5.041643 14.444282 4.321973 24 C 2.458718 6.829839 8.744344 5.388231 5.516023 25 C 6.504378 1.322201 1.355141 12.032906 4.071094 26 C 3.738169 8.031078 9.857054 4.831425 6.807040 27 C 2.837164 6.637333 8.734245 4.834207 5.569882 28 C 4.875443 8.913924 10.827717 3.508537 7.909453 29 C 4.221417 7.677340 9.813221 3.510524 6.869388 30 C 5.068014 8.755459 10.807346 2.596139 7.936007 31 C 6.472322 9.910275 11.986340 1.157732 9.265204 32 H 3.328141 4.939564 5.924805 10.938212 2.141414 33 H 2.997287 2.716546 4.205914 9.431244 2.157596 34 H 3.969486 3.301588 3.916552 11.019559 2.200385 35 H 2.741250 5.317973 7.086614 9.253928 2.805912 36 H 4.027957 5.485248 6.796502 11.010647 2.765517 37 H 3.217716 6.401828 7.854050 10.085836 3.493530 38 H 3.785748 2.044301 4.143359 9.707425 1.935809 39 H 5.214852 3.591837 4.916620 11.447496 2.720169 40 H 7.578737 5.791079 5.199292 15.038703 4.716840 41 H 7.528982 5.226750 5.623933 13.918781 4.717064 42 H 6.376514 3.225961 2.153106 13.011014 3.914222 43 H 3.357319 7.300551 8.646728 7.728921 5.766450 44 H 7.238289 2.101432 2.149383 12.275935 4.909533 45 H 4.091224 8.432974 10.101006 5.636184 7.096280 46 H 2.461350 5.866954 8.027828 5.655507 4.780845 47 H 5.841344 9.874553 11.725620 3.485510 8.893134 48 H 4.856937 7.818352 10.017242 3.488485 7.201197 11 12 13 14 15 11 C 0.000000 12 C 2.543433 0.000000 13 C 2.520825 2.531511 0.000000 14 C 1.530657 3.899118 3.070671 0.000000 15 C 1.506964 2.877583 3.858323 2.488036 0.000000 16 C 3.171787 3.066537 1.393263 3.864999 4.488956 17 C 3.543322 3.663973 1.395463 3.583918 4.886698 18 C 3.669586 4.396888 5.875190 4.267704 2.215840 19 C 4.444203 4.375430 2.449463 4.879565 5.824045 20 C 4.718367 4.819925 2.436498 4.649298 6.141726 21 C 4.801119 2.529178 3.433587 6.008034 5.383493 22 C 3.913865 4.485839 6.154117 4.776835 2.434816 23 C 5.056886 5.078840 2.789976 5.180484 6.509375 24 C 4.936468 5.536463 7.012917 5.307340 3.583482 25 C 5.596720 3.470988 4.019731 6.511221 6.167872 26 C 6.157391 6.686676 8.311152 6.564370 4.720082 27 C 5.216105 5.776794 7.013521 5.355194 4.121579 28 C 7.350597 7.820674 9.414539 7.636523 5.970065 29 C 6.578973 7.055993 8.286756 6.621074 5.507308 30 C 7.531208 7.981190 9.403646 7.660777 6.298424 31 C 8.914945 9.317430 10.711833 8.972410 7.718789 32 H 1.095313 2.817360 2.635066 2.161866 2.117885 33 H 2.853955 1.092891 3.455655 4.173899 2.625873 34 H 2.724018 1.090000 2.896532 4.208187 3.018553 35 H 2.157937 4.157782 3.526469 1.090428 2.729640 36 H 2.170057 4.241231 2.703505 1.092407 3.442169 37 H 2.162809 4.696627 4.017355 1.092066 2.723831 38 H 3.223936 2.440794 2.695706 3.754316 3.745400 39 H 3.723978 3.917663 2.131805 3.562257 4.905087 40 H 5.164632 5.047059 3.425997 5.676292 6.474164 41 H 5.598131 5.740094 3.423594 5.340978 6.997153 42 H 4.945653 2.862357 3.747731 6.238452 5.518255 43 H 4.949191 5.343973 7.149635 5.826313 3.494612 44 H 6.455722 4.453814 4.808743 7.236482 7.026070 45 H 6.334371 6.865390 8.579522 6.859525 4.840362 46 H 4.566521 5.161609 6.158878 4.610073 3.716894 47 H 8.289859 8.732892 10.403985 8.606436 6.867015 48 H 7.049444 7.489497 8.537038 6.960870 6.144585 16 17 18 19 20 16 C 0.000000 17 C 2.372535 0.000000 18 C 6.623987 6.768480 0.000000 19 C 1.383753 2.788952 7.982499 0.000000 20 C 2.755100 1.391788 8.107124 2.427164 0.000000 21 C 3.406297 4.190984 6.837493 4.137087 4.813676 22 C 6.637163 7.243897 1.368168 7.991980 8.515523 23 C 2.362772 2.386628 8.613934 1.386745 1.385508 24 C 7.899275 7.746867 1.474969 9.248829 9.118533 25 C 4.544758 4.171658 7.350547 5.148632 4.810799 26 C 9.114655 9.107774 2.508602 10.477707 10.474859 27 C 8.084205 7.514414 2.482473 9.384206 8.889009 28 C 10.308989 10.101021 3.779177 11.664169 11.480353 29 C 9.406813 8.685446 3.761958 10.688923 10.048109 30 C 10.439922 9.912616 4.266897 11.760208 11.287544 31 C 11.793640 11.138334 5.705286 13.098869 12.502491 32 H 2.764108 3.830975 4.315813 3.979877 4.794505 33 H 4.123893 4.473521 3.622215 5.451316 5.725835 34 H 2.941428 4.210577 4.648129 4.230412 5.210803 35 H 4.576765 3.789456 4.060396 5.598289 4.955829 36 H 3.416919 2.951640 5.332412 4.194009 3.806140 37 H 4.595778 4.585795 4.294266 5.554233 5.541138 38 H 3.969090 2.869577 4.905097 5.022147 4.183250 39 H 3.353323 1.083676 6.549942 3.872572 2.149787 40 H 2.153777 3.871511 8.644782 1.082602 3.412244 41 H 3.838087 2.167606 8.873730 3.399143 1.083167 42 H 3.331369 4.691097 7.063412 3.995186 5.203233 43 H 7.550425 8.278064 2.212391 8.896031 9.537501 44 H 5.420885 4.694517 8.091854 5.898520 5.219013 45 H 9.239518 9.500000 2.735797 10.604736 10.840889 46 H 7.312669 6.546903 2.668596 8.568561 7.911330 47 H 11.246587 11.135447 4.656697 12.610234 12.513130 48 H 9.745690 8.768957 4.632297 10.972956 10.097853 21 22 23 24 25 21 C 0.000000 22 C 6.812033 0.000000 23 C 4.766842 8.815858 0.000000 24 C 7.889920 2.537957 9.766202 0.000000 25 C 2.088213 7.676773 5.242639 8.114146 0.000000 26 C 8.976622 3.027230 11.069488 1.400796 9.281671 27 C 8.041795 3.765368 9.710969 1.400391 7.915217 28 C 10.044114 4.408760 12.171942 2.421501 10.144820 29 C 9.215679 4.947469 10.945956 2.420868 8.907151 30 C 10.151777 5.205994 12.116081 2.792093 9.974403 31 C 11.409354 6.620328 13.393660 4.230500 11.086911 32 H 4.783195 4.232610 4.826838 5.696531 5.931448 33 H 3.249163 3.794916 6.106264 4.644605 3.885027 34 H 2.646513 4.416595 5.190153 5.932972 4.133492 35 H 6.315326 4.860803 5.724530 4.848957 6.496497 36 H 5.996636 5.799211 4.326889 6.368225 6.460310 37 H 6.882854 4.683364 5.944207 5.333638 7.532489 38 H 3.760511 5.614384 5.072215 5.602292 3.241403 39 H 4.683888 7.216589 3.373752 7.357467 4.253910 40 H 4.589147 8.505352 2.162299 9.974864 5.846069 41 H 5.651252 9.386215 2.140410 9.787814 5.328274 42 H 1.081145 6.835540 4.881445 8.231397 3.149179 43 H 7.529507 1.079765 9.783975 2.942217 8.460561 44 H 3.132073 8.527100 5.781036 8.725687 1.080288 45 H 9.131486 2.732964 11.314037 2.161067 9.659485 46 H 7.392399 4.025326 8.798531 2.145193 7.149955 47 H 10.922216 5.075012 13.167350 3.406459 11.084778 48 H 9.538849 5.889385 11.098692 3.405935 9.003012 26 27 28 29 30 26 C 0.000000 27 C 2.415961 0.000000 28 C 1.385836 2.791067 0.000000 29 C 2.789338 1.386857 2.426893 0.000000 30 C 2.407621 2.408706 1.399788 1.398911 0.000000 31 C 3.722101 3.724093 2.455614 2.456474 1.438407 32 H 6.807513 6.145983 8.076092 7.524818 8.389162 33 H 5.752513 4.909080 6.845583 6.151694 7.016563 34 H 6.967739 6.391743 8.195579 7.710697 8.522372 35 H 6.168123 4.644910 7.106451 5.827088 6.960041 36 H 7.644863 6.335505 8.699300 7.569066 8.665951 37 H 6.463890 5.534552 7.556426 6.774622 7.691566 38 H 6.943532 5.234332 7.800489 6.320620 7.529321 39 H 8.748307 6.945998 9.633698 8.025151 9.312312 40 H 11.145268 10.217327 12.380132 11.548795 12.564694 41 H 11.168467 9.429017 12.100957 10.509753 11.801444 42 H 9.248442 8.546072 10.396530 9.775486 10.635445 43 H 2.921556 4.302698 4.252427 5.301886 5.280518 44 H 9.899137 8.381798 10.660133 9.262861 10.368667 45 H 1.084720 3.403200 2.134806 3.873918 3.386696 46 H 3.393193 1.083745 3.874708 2.150594 3.396371 47 H 2.150238 3.875165 1.084143 3.407104 2.155197 48 H 3.873515 2.150937 3.406973 1.084212 2.153923 31 32 33 34 35 31 C 0.000000 32 H 9.798331 0.000000 33 H 8.340898 3.337255 0.000000 34 H 9.899612 2.577814 1.783195 0.000000 35 H 8.208542 3.062005 4.238367 4.691991 0.000000 36 H 9.949422 2.507551 4.736274 4.534640 1.778167 37 H 9.004156 2.491182 4.896425 4.838522 1.775027 38 H 8.707623 4.037238 2.554729 3.499005 3.434206 39 H 10.469349 4.281323 4.513629 4.668886 3.445446 40 H 13.929805 4.518920 6.129716 4.697030 6.487308 41 H 12.952780 5.766792 6.581574 6.218898 5.505396 42 H 11.940235 4.692815 3.642276 2.539245 6.704468 43 H 6.623348 5.169935 4.612263 5.178199 5.923364 44 H 11.391609 6.870435 4.773518 5.184986 7.109198 45 H 4.588263 6.830242 5.968744 6.979136 6.624196 46 H 4.604135 5.580021 4.398129 5.887426 3.803236 47 H 2.671947 8.954160 7.745968 9.039547 8.121548 48 H 2.672843 8.059571 6.633349 8.248189 6.056078 36 37 38 39 40 36 H 0.000000 37 H 1.774740 0.000000 38 H 3.947281 4.790614 0.000000 39 H 3.064078 4.614606 2.409565 0.000000 40 H 5.021145 6.229826 5.996191 4.955106 0.000000 41 H 4.453987 6.225444 4.745209 2.504942 4.295739 42 H 6.222470 7.003459 4.571426 5.342733 4.210473 43 H 6.844751 5.661772 6.592254 8.271377 9.342403 44 H 7.143818 8.291305 3.760098 4.619089 6.624612 45 H 7.947180 6.663192 7.469959 9.252565 11.184282 46 H 5.514909 4.941941 4.306873 5.921943 9.453552 47 H 9.681233 8.462762 8.837315 10.694134 13.289017 48 H 7.822262 7.197993 6.408287 8.003276 11.889623 41 42 43 44 45 41 H 0.000000 42 H 6.126817 0.000000 43 H 10.427327 7.484350 0.000000 44 H 5.538672 4.165042 9.313958 0.000000 45 H 11.605366 9.280839 2.275593 10.356653 0.000000 46 H 8.406098 7.964028 4.768365 7.585778 4.293291 47 H 13.154485 11.227941 4.711712 11.610135 2.463902 48 H 10.455568 10.189941 6.321312 9.242770 4.958058 46 47 48 46 H 0.000000 47 H 4.958826 0.000000 48 H 2.488203 4.298699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889632 0.0620492 0.0599654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.1323835345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000800 -0.000922 -0.000389 Rot= 1.000000 0.000003 -0.000035 -0.000085 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1345 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3362 2822. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87351321 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 -0.000111730 -0.000001377 0.000005324 2 9 0.000141496 0.000011050 0.000028037 3 9 0.000216701 0.000044618 0.000066258 4 8 -0.000007883 -0.000198487 0.000018484 5 7 -0.000031366 -0.000465735 0.000175769 6 7 -0.000099241 -0.000114541 0.000206970 7 7 -0.000342130 0.000358107 0.000220164 8 7 0.000397921 -0.000255716 -0.000200329 9 7 -0.000119190 -0.000031589 0.000059204 10 6 0.000120257 0.000048541 -0.000209738 11 6 0.000036702 -0.000037880 -0.000000504 12 6 -0.000041617 0.000058665 -0.000032345 13 6 0.000020028 0.000029582 0.000075172 14 6 -0.000009393 -0.000046164 -0.000072359 15 6 0.000151402 -0.000087011 -0.000095798 16 6 -0.000018471 0.000070800 -0.000008068 17 6 -0.000033808 0.000015653 -0.000012905 18 6 -0.000029543 0.000136500 -0.000013662 19 6 0.000098878 0.000018160 -0.000009820 20 6 0.000051660 -0.000026354 0.000064926 21 6 -0.000020389 0.000120559 0.000062787 22 6 0.000092317 -0.000040769 -0.000003255 23 6 -0.000320027 -0.000058525 -0.000143982 24 6 0.000090517 -0.000034498 0.000014878 25 6 -0.000253583 0.000352100 -0.000200965 26 6 0.000007328 0.000067949 -0.000142183 27 6 -0.000009695 0.000023603 -0.000047105 28 6 -0.000194889 -0.000019652 -0.000021838 29 6 0.000003538 -0.000074355 0.000227518 30 6 0.000067148 0.000032508 -0.000072852 31 6 0.000180111 0.000053268 -0.000074074 32 1 -0.000033764 -0.000045266 0.000081721 33 1 0.000008003 -0.000032293 -0.000035053 34 1 -0.000085113 -0.000039259 0.000039947 35 1 -0.000012619 0.000033064 0.000093993 36 1 -0.000052360 0.000011060 -0.000015781 37 1 -0.000012109 -0.000011691 0.000003290 38 1 0.000131943 0.000161450 -0.000090874 39 1 0.000060864 0.000002250 0.000038739 40 1 -0.000000002 0.000002084 -0.000024495 41 1 -0.000025839 0.000000191 0.000019377 42 1 -0.000006146 -0.000025265 0.000037764 43 1 0.000022966 -0.000001085 -0.000040757 44 1 -0.000011076 0.000031130 -0.000016603 45 1 -0.000030450 -0.000035214 0.000046068 46 1 -0.000065267 -0.000029524 0.000042609 47 1 0.000038296 0.000016158 -0.000034110 48 1 0.000039627 0.000013198 -0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465735 RMS 0.000114005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543621 RMS 0.000102234 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.77D-06 DEPred=-1.15D-05 R= 1.53D-01 Trust test= 1.53D-01 RLast= 4.79D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00285 0.00372 0.00655 0.00693 0.00918 Eigenvalues --- 0.01026 0.01099 0.01252 0.01490 0.01562 Eigenvalues --- 0.01576 0.01578 0.01703 0.01742 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02163 0.02184 0.02185 0.02193 0.02203 Eigenvalues --- 0.02209 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02330 0.02398 0.02491 Eigenvalues --- 0.02551 0.02570 0.02658 0.03970 0.04735 Eigenvalues --- 0.04988 0.05447 0.05610 0.05655 0.05731 Eigenvalues --- 0.05980 0.06492 0.07286 0.09175 0.12593 Eigenvalues --- 0.14160 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16053 0.16197 0.16796 Eigenvalues --- 0.17179 0.18197 0.19650 0.21600 0.22076 Eigenvalues --- 0.22370 0.22577 0.23180 0.23631 0.23857 Eigenvalues --- 0.24048 0.24156 0.24689 0.24836 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25278 0.25451 Eigenvalues --- 0.26605 0.28048 0.28957 0.29152 0.29504 Eigenvalues --- 0.30116 0.31749 0.32917 0.33913 0.34299 Eigenvalues --- 0.34454 0.34567 0.34588 0.34859 0.35176 Eigenvalues --- 0.35369 0.35456 0.35481 0.35512 0.35543 Eigenvalues --- 0.35615 0.35698 0.35824 0.35968 0.36049 Eigenvalues --- 0.36768 0.38832 0.39780 0.41890 0.42479 Eigenvalues --- 0.42986 0.43642 0.45082 0.45886 0.45944 Eigenvalues --- 0.46555 0.46875 0.47395 0.47523 0.47628 Eigenvalues --- 0.47946 0.48204 0.48428 0.49329 0.52471 Eigenvalues --- 0.53006 0.53658 0.54782 0.56863 0.59613 Eigenvalues --- 0.61851 0.65532 1.29575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.44526978D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24851 0.43638 0.21967 0.11588 -0.02044 Iteration 1 RMS(Cart)= 0.01019538 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00001 0.00044 -0.00040 0.00004 3.30018 R2 3.24342 0.00014 0.00014 0.00012 0.00027 3.24369 R3 2.55624 0.00007 0.00011 0.00001 0.00012 2.55637 R4 2.53043 -0.00023 -0.00027 -0.00001 -0.00027 2.53016 R5 2.65643 0.00011 0.00018 -0.00020 -0.00001 2.65642 R6 1.83920 0.00013 0.00006 0.00001 0.00007 1.83927 R7 2.54837 0.00031 0.00055 -0.00045 0.00010 2.54847 R8 2.73992 0.00024 -0.00015 0.00029 0.00014 2.74006 R9 2.53707 -0.00001 -0.00004 0.00015 0.00010 2.53717 R10 2.44712 -0.00020 -0.00011 -0.00013 -0.00023 2.44689 R11 2.60825 -0.00008 0.00038 -0.00059 -0.00021 2.60805 R12 2.49860 0.00004 -0.00018 0.00025 0.00007 2.49867 R13 2.49665 0.00002 0.00019 -0.00038 -0.00019 2.49646 R14 2.56084 -0.00025 0.00019 -0.00047 -0.00028 2.56056 R15 2.18780 -0.00014 0.00003 -0.00011 -0.00008 2.18772 R16 2.93980 0.00022 0.00112 -0.00095 0.00017 2.93996 R17 2.92444 0.00006 0.00013 -0.00001 0.00011 2.92456 R18 2.89506 -0.00022 0.00004 -0.00045 -0.00042 2.89464 R19 2.89252 -0.00001 0.00035 -0.00046 -0.00011 2.89241 R20 2.84775 0.00004 0.00022 -0.00023 -0.00001 2.84774 R21 2.06984 0.00010 -0.00014 0.00036 0.00022 2.07006 R22 2.06527 -0.00000 0.00003 -0.00002 0.00000 2.06527 R23 2.05980 0.00007 -0.00000 0.00013 0.00012 2.05993 R24 2.63288 -0.00017 -0.00015 -0.00009 -0.00024 2.63264 R25 2.63704 -0.00007 0.00032 -0.00049 -0.00017 2.63687 R26 2.06061 -0.00006 -0.00006 -0.00003 -0.00009 2.06052 R27 2.06435 0.00005 -0.00006 0.00016 0.00010 2.06445 R28 2.06371 0.00001 -0.00005 0.00008 0.00003 2.06373 R29 2.61491 -0.00003 -0.00010 0.00006 -0.00004 2.61488 R30 2.63010 0.00002 -0.00014 0.00016 0.00002 2.63012 R31 2.04785 0.00001 -0.00003 0.00006 0.00003 2.04788 R32 2.58546 -0.00003 -0.00016 0.00016 0.00000 2.58546 R33 2.78729 0.00000 0.00020 -0.00025 -0.00005 2.78724 R34 2.62057 0.00005 0.00020 -0.00017 0.00003 2.62060 R35 2.04582 -0.00002 0.00007 -0.00012 -0.00005 2.04578 R36 2.61823 0.00001 0.00023 -0.00024 -0.00001 2.61822 R37 2.04689 -0.00001 0.00010 -0.00013 -0.00004 2.04685 R38 2.04307 0.00004 0.00008 -0.00005 0.00004 2.04310 R39 2.04046 -0.00002 0.00011 -0.00016 -0.00006 2.04040 R40 2.64712 -0.00011 0.00009 -0.00028 -0.00019 2.64693 R41 2.64636 -0.00007 0.00055 -0.00076 -0.00021 2.64614 R42 2.04145 0.00004 0.00012 -0.00010 0.00001 2.04146 R43 2.61885 -0.00004 -0.00015 0.00014 -0.00002 2.61883 R44 2.04982 0.00006 0.00001 0.00009 0.00010 2.04992 R45 2.62078 0.00002 -0.00026 0.00033 0.00007 2.62085 R46 2.04798 0.00003 -0.00014 0.00023 0.00009 2.04807 R47 2.64522 -0.00005 0.00030 -0.00044 -0.00015 2.64507 R48 2.04873 0.00001 0.00006 -0.00004 0.00001 2.04875 R49 2.64356 -0.00007 0.00015 -0.00027 -0.00012 2.64343 R50 2.04886 0.00001 0.00010 -0.00009 0.00001 2.04887 R51 2.71819 0.00006 -0.00022 0.00037 0.00015 2.71834 A1 1.55957 -0.00002 0.00019 -0.00031 -0.00011 1.55946 A2 1.87670 0.00030 0.00123 -0.00080 0.00043 1.87713 A3 2.09628 0.00054 0.00045 0.00009 0.00054 2.09682 A4 1.91266 -0.00034 -0.00020 -0.00024 -0.00043 1.91223 A5 2.26544 -0.00020 -0.00006 0.00002 -0.00004 2.26540 A6 1.95142 0.00013 0.00037 -0.00019 0.00019 1.95161 A7 1.79141 0.00034 0.00114 -0.00078 0.00037 1.79178 A8 1.79003 0.00033 0.00158 -0.00135 0.00023 1.79025 A9 1.87057 -0.00010 0.00104 -0.00084 0.00020 1.87077 A10 1.90077 0.00016 0.00129 -0.00066 0.00063 1.90140 A11 1.92989 0.00013 0.00004 0.00039 0.00042 1.93031 A12 1.92146 0.00013 -0.00058 0.00087 0.00029 1.92175 A13 1.91031 -0.00004 -0.00047 -0.00037 -0.00084 1.90948 A14 1.92995 -0.00027 -0.00125 0.00058 -0.00067 1.92928 A15 1.93903 -0.00012 0.00030 -0.00077 -0.00047 1.93857 A16 1.94709 0.00014 0.00047 -0.00012 0.00035 1.94744 A17 1.85814 0.00000 -0.00040 0.00041 0.00000 1.85814 A18 1.91955 -0.00001 0.00026 -0.00032 -0.00006 1.91949 A19 1.91486 0.00002 -0.00028 0.00029 0.00000 1.91486 A20 1.88326 -0.00004 -0.00041 0.00059 0.00019 1.88344 A21 1.92809 0.00034 0.00032 0.00027 0.00059 1.92868 A22 1.89942 0.00007 0.00039 0.00030 0.00070 1.90012 A23 1.87924 -0.00026 -0.00057 -0.00015 -0.00072 1.87853 A24 1.89137 -0.00010 0.00065 -0.00085 -0.00020 1.89118 A25 1.95314 -0.00012 -0.00075 0.00032 -0.00043 1.95271 A26 1.91202 0.00008 -0.00002 0.00011 0.00009 1.91210 A27 2.13457 -0.00026 -0.00034 -0.00010 -0.00044 2.13413 A28 2.11375 0.00017 0.00028 -0.00001 0.00027 2.11403 A29 2.03486 0.00009 0.00006 0.00010 0.00016 2.03502 A30 1.91446 -0.00011 -0.00006 -0.00048 -0.00053 1.91393 A31 1.92914 -0.00001 0.00016 -0.00023 -0.00007 1.92907 A32 1.91948 0.00002 -0.00008 0.00022 0.00014 1.91962 A33 1.90412 0.00005 0.00005 0.00013 0.00019 1.90431 A34 1.89961 0.00004 0.00004 0.00009 0.00014 1.89975 A35 1.89663 0.00001 -0.00011 0.00027 0.00015 1.89678 A36 1.98884 -0.00003 -0.00043 0.00043 0.00001 1.98885 A37 2.11434 0.00009 0.00024 0.00001 0.00024 2.11459 A38 2.18000 -0.00006 0.00019 -0.00044 -0.00025 2.17975 A39 2.07502 -0.00016 -0.00018 -0.00015 -0.00033 2.07469 A40 2.04776 0.00017 0.00012 0.00027 0.00039 2.04815 A41 2.16038 -0.00002 0.00005 -0.00011 -0.00006 2.16032 A42 2.12740 -0.00006 -0.00010 -0.00003 -0.00013 2.12727 A43 2.06062 -0.00004 -0.00021 -0.00006 -0.00027 2.06035 A44 2.09513 0.00010 0.00031 0.00009 0.00040 2.09552 A45 2.00307 -0.00004 -0.00012 0.00004 -0.00008 2.00299 A46 2.07436 -0.00005 0.00037 -0.00063 -0.00026 2.07409 A47 2.20572 0.00009 -0.00024 0.00059 0.00035 2.20606 A48 2.04277 0.00002 0.00001 0.00006 0.00007 2.04284 A49 2.11530 0.00001 0.00002 0.00003 0.00004 2.11534 A50 2.12511 -0.00002 -0.00003 -0.00008 -0.00011 2.12500 A51 2.06793 0.00002 0.00006 0.00005 0.00011 2.06804 A52 2.12557 0.00002 0.00010 -0.00001 0.00009 2.12566 A53 2.08968 -0.00004 -0.00016 -0.00004 -0.00020 2.08948 A54 1.92684 0.00002 -0.00084 0.00101 0.00017 1.92701 A55 2.13877 -0.00002 0.00003 -0.00005 -0.00002 2.13875 A56 2.21756 0.00000 0.00081 -0.00095 -0.00014 2.21742 A57 1.92183 -0.00004 -0.00002 0.00003 0.00000 1.92183 A58 2.11092 0.00006 0.00028 -0.00014 0.00014 2.11107 A59 2.25039 -0.00002 -0.00026 0.00010 -0.00015 2.25024 A60 2.06728 0.00001 0.00009 -0.00005 0.00004 2.06732 A61 2.08288 0.00004 0.00000 0.00012 0.00012 2.08300 A62 2.13302 -0.00006 -0.00009 -0.00007 -0.00016 2.13287 A63 2.11950 0.00007 -0.00046 0.00078 0.00032 2.11982 A64 2.08339 -0.00006 0.00028 -0.00054 -0.00026 2.08313 A65 2.08029 -0.00001 0.00019 -0.00024 -0.00005 2.08024 A66 2.00360 -0.00035 -0.00167 0.00136 -0.00031 2.00329 A67 2.12392 0.00019 0.00071 -0.00049 0.00021 2.12414 A68 2.15565 0.00017 0.00096 -0.00087 0.00009 2.15574 A69 2.10622 0.00001 -0.00012 0.00017 0.00005 2.10627 A70 2.09892 -0.00004 0.00003 -0.00019 -0.00016 2.09876 A71 2.07796 0.00002 0.00009 0.00002 0.00011 2.07807 A72 2.10453 -0.00004 -0.00009 -0.00004 -0.00012 2.10441 A73 2.07494 -0.00006 0.00007 -0.00040 -0.00033 2.07461 A74 2.10371 0.00010 0.00002 0.00044 0.00046 2.10416 A75 2.08751 0.00006 -0.00009 0.00029 0.00019 2.08770 A76 2.10410 0.00002 -0.00006 0.00024 0.00018 2.10428 A77 2.09156 -0.00008 0.00016 -0.00053 -0.00037 2.09118 A78 2.08888 0.00009 -0.00015 0.00048 0.00033 2.08921 A79 2.10363 -0.00000 0.00005 -0.00001 0.00004 2.10367 A80 2.09067 -0.00009 0.00010 -0.00047 -0.00037 2.09030 A81 2.09890 -0.00012 0.00027 -0.00066 -0.00039 2.09851 A82 2.09100 0.00004 -0.00015 0.00030 0.00015 2.09115 A83 2.09327 0.00007 -0.00012 0.00036 0.00025 2.09352 A84 3.14082 -0.00000 -0.00002 -0.00007 -0.00009 3.14073 A85 3.14136 -0.00000 -0.00010 0.00009 -0.00001 3.14136 D1 0.00666 -0.00000 -0.00010 -0.00032 -0.00042 0.00624 D2 -3.13384 0.00001 -0.00112 0.00178 0.00065 -3.13319 D3 -0.00734 0.00002 0.00050 0.00017 0.00067 -0.00666 D4 3.12525 0.00000 0.00066 -0.00058 0.00008 3.12533 D5 -2.88068 -0.00002 0.00150 -0.00109 0.00041 -2.88026 D6 -0.80247 0.00016 0.00210 -0.00089 0.00122 -0.80125 D7 1.32152 0.00001 0.00142 -0.00035 0.00107 1.32258 D8 3.02889 -0.00004 0.00067 -0.00118 -0.00051 3.02838 D9 0.01593 -0.00005 -0.00071 -0.00028 -0.00099 0.01494 D10 -1.02276 -0.00009 -0.00366 0.00305 -0.00061 -1.02337 D11 1.05174 0.00003 -0.00243 0.00236 -0.00007 1.05167 D12 3.12286 0.00001 -0.00256 0.00258 0.00001 3.12287 D13 1.96087 -0.00008 -0.00196 0.00192 -0.00005 1.96083 D14 -2.24782 0.00005 -0.00074 0.00123 0.00050 -2.24732 D15 -0.17670 0.00003 -0.00087 0.00145 0.00058 -0.17611 D16 -0.02204 0.00006 0.00080 0.00031 0.00111 -0.02093 D17 3.12556 0.00004 0.00083 -0.00065 0.00018 3.12573 D18 -3.01868 -0.00002 -0.00080 0.00132 0.00052 -3.01816 D19 0.12891 -0.00004 -0.00078 0.00037 -0.00041 0.12850 D20 -0.00394 -0.00001 -0.00033 0.00037 0.00004 -0.00390 D21 3.13652 -0.00003 0.00074 -0.00182 -0.00108 3.13544 D22 -0.00199 0.00003 0.00074 -0.00024 0.00051 -0.00148 D23 -3.13427 0.00001 -0.00010 0.00023 0.00013 -3.13414 D24 -0.00519 0.00002 0.00044 0.00014 0.00057 -0.00462 D25 3.13112 0.00001 0.00038 -0.00020 0.00019 3.13131 D26 0.01738 -0.00003 -0.00048 -0.00022 -0.00069 0.01669 D27 -3.13055 -0.00001 -0.00051 0.00080 0.00029 -3.13026 D28 -0.00745 0.00001 0.00001 0.00005 0.00006 -0.00739 D29 3.13954 0.00002 0.00006 0.00039 0.00045 3.13999 D30 -0.90658 0.00001 -0.00319 -0.00213 -0.00532 -0.91190 D31 1.24214 0.00001 -0.00229 -0.00319 -0.00548 1.23666 D32 -2.99065 0.00004 -0.00276 -0.00230 -0.00506 -2.99572 D33 -2.97141 -0.00020 -0.00502 -0.00133 -0.00635 -2.97776 D34 -0.82269 -0.00019 -0.00412 -0.00239 -0.00651 -0.82920 D35 1.22770 -0.00016 -0.00460 -0.00150 -0.00609 1.22161 D36 1.18696 0.00008 -0.00280 -0.00237 -0.00516 1.18180 D37 -2.94750 0.00009 -0.00190 -0.00343 -0.00532 -2.95283 D38 -0.89711 0.00012 -0.00237 -0.00253 -0.00491 -0.90201 D39 1.28437 0.00025 0.00766 0.00119 0.00885 1.29322 D40 -0.79501 0.00002 0.00659 0.00118 0.00777 -0.78724 D41 -2.90513 0.00007 0.00666 0.00141 0.00806 -2.89707 D42 -2.95267 0.00030 0.00934 0.00029 0.00963 -2.94304 D43 1.25114 0.00007 0.00827 0.00028 0.00855 1.25968 D44 -0.85899 0.00012 0.00834 0.00050 0.00884 -0.85015 D45 -0.83958 0.00016 0.00756 0.00078 0.00834 -0.83124 D46 -2.91895 -0.00007 0.00650 0.00076 0.00726 -2.91170 D47 1.25411 -0.00002 0.00656 0.00099 0.00755 1.26166 D48 -3.03769 -0.00003 0.00171 0.00043 0.00214 -3.03555 D49 0.10695 -0.00004 0.00039 0.00218 0.00257 0.10952 D50 1.18870 0.00004 0.00070 0.00146 0.00216 1.19085 D51 -1.94985 0.00003 -0.00061 0.00320 0.00259 -1.94727 D52 -0.93100 0.00008 0.00253 0.00024 0.00277 -0.92823 D53 2.21364 0.00007 0.00121 0.00199 0.00320 2.21684 D54 1.10838 0.00006 0.00207 -0.00070 0.00137 1.10975 D55 -0.99192 0.00007 0.00194 -0.00041 0.00152 -0.99039 D56 -3.08613 0.00005 0.00203 -0.00074 0.00129 -3.08485 D57 -1.05608 -0.00003 0.00106 0.00022 0.00128 -1.05480 D58 3.12680 -0.00002 0.00094 0.00051 0.00144 3.12825 D59 1.03259 -0.00004 0.00103 0.00018 0.00121 1.03379 D60 -3.12496 0.00000 0.00157 -0.00049 0.00109 -3.12387 D61 1.05792 0.00001 0.00145 -0.00020 0.00125 1.05917 D62 -1.03629 -0.00000 0.00154 -0.00053 0.00101 -1.03528 D63 1.86395 0.00003 0.00064 -0.00055 0.00010 1.86405 D64 -1.27643 0.00005 -0.00049 0.00179 0.00130 -1.27514 D65 -2.25946 -0.00002 0.00155 -0.00185 -0.00030 -2.25975 D66 0.88334 -0.00001 0.00041 0.00049 0.00090 0.88424 D67 -0.17123 -0.00002 0.00111 -0.00133 -0.00022 -0.17145 D68 2.97157 -0.00001 -0.00002 0.00100 0.00098 2.97255 D69 0.00869 -0.00001 0.00006 -0.00009 -0.00003 0.00866 D70 -3.14138 0.00000 -0.00041 0.00069 0.00028 -3.14110 D71 -3.13582 0.00000 0.00132 -0.00176 -0.00044 -3.13626 D72 -0.00270 0.00001 0.00085 -0.00098 -0.00013 -0.00283 D73 3.13911 -0.00001 0.00020 -0.00055 -0.00034 3.13876 D74 0.00684 0.00000 0.00001 -0.00023 -0.00021 0.00663 D75 0.00039 -0.00001 -0.00104 0.00110 0.00006 0.00045 D76 -3.13187 -0.00000 -0.00123 0.00142 0.00019 -3.13168 D77 3.13621 0.00001 -0.00059 0.00097 0.00037 3.13658 D78 -0.00327 0.00001 -0.00042 0.00075 0.00033 -0.00295 D79 0.00297 -0.00000 -0.00014 0.00020 0.00007 0.00304 D80 -3.13651 -0.00000 0.00003 -0.00001 0.00002 -3.13649 D81 0.00145 0.00001 0.00052 -0.00046 0.00006 0.00151 D82 -3.14002 0.00000 0.00022 -0.00031 -0.00009 -3.14011 D83 3.13354 -0.00000 0.00072 -0.00079 -0.00008 3.13346 D84 -0.00793 -0.00001 0.00041 -0.00063 -0.00023 -0.00816 D85 0.00693 -0.00004 -0.00081 -0.00000 -0.00081 0.00612 D86 -3.12473 -0.00002 -0.00099 0.00083 -0.00016 -3.12489 D87 3.13839 -0.00001 0.00011 -0.00052 -0.00041 3.13798 D88 0.00673 0.00001 -0.00007 0.00031 0.00025 0.00698 D89 -2.95191 0.00001 0.00057 -0.00049 0.00008 -2.95183 D90 0.18966 0.00001 0.00095 -0.00078 0.00017 0.18983 D91 0.20019 -0.00002 -0.00039 0.00004 -0.00035 0.19984 D92 -2.94143 -0.00001 0.00000 -0.00025 -0.00025 -2.94168 D93 3.14034 0.00001 0.00030 -0.00024 0.00007 3.14041 D94 -0.00094 -0.00000 -0.00044 0.00050 0.00007 -0.00087 D95 -0.00337 0.00001 0.00013 -0.00002 0.00011 -0.00326 D96 3.13854 -0.00000 -0.00061 0.00072 0.00011 3.13865 D97 3.14073 -0.00001 -0.00050 0.00037 -0.00013 3.14060 D98 -0.00118 -0.00000 0.00025 -0.00038 -0.00013 -0.00130 D99 -0.00098 -0.00000 -0.00020 0.00022 0.00002 -0.00096 D100 3.14030 0.00001 0.00055 -0.00053 0.00002 3.14032 D101 -3.13275 0.00001 0.00025 -0.00007 0.00018 -3.13257 D102 0.02324 0.00001 0.00012 0.00019 0.00031 0.02355 D103 0.00888 0.00000 -0.00014 0.00022 0.00008 0.00896 D104 -3.11833 0.00000 -0.00026 0.00048 0.00021 -3.11811 D105 3.13435 -0.00001 -0.00022 0.00002 -0.00020 3.13416 D106 -0.00498 -0.00001 -0.00011 -0.00016 -0.00027 -0.00525 D107 -0.00727 -0.00000 0.00016 -0.00026 -0.00010 -0.00737 D108 3.13658 -0.00000 0.00027 -0.00044 -0.00017 3.13641 D109 -0.00457 0.00000 0.00006 -0.00006 0.00000 -0.00456 D110 -3.13907 -0.00000 -0.00006 0.00008 0.00002 -3.13905 D111 3.12281 -0.00000 0.00019 -0.00032 -0.00013 3.12267 D112 -0.01170 -0.00000 0.00006 -0.00018 -0.00012 -0.01181 D113 0.00139 0.00000 -0.00011 0.00015 0.00004 0.00143 D114 -3.13887 0.00000 0.00008 -0.00006 0.00001 -3.13885 D115 3.14069 0.00000 -0.00021 0.00033 0.00011 3.14081 D116 0.00043 0.00000 -0.00003 0.00011 0.00008 0.00052 D117 -0.00143 -0.00000 -0.00000 -0.00006 -0.00007 -0.00149 D118 -3.13952 -0.00000 -0.00019 0.00013 -0.00005 -3.13957 D119 3.13313 -0.00000 0.00012 -0.00019 -0.00008 3.13305 D120 -0.00496 -0.00000 -0.00007 -0.00000 -0.00007 -0.00503 D121 0.00301 0.00000 0.00003 0.00002 0.00004 0.00305 D122 3.14109 0.00000 0.00021 -0.00018 0.00003 3.14113 D123 -3.13991 0.00000 -0.00015 0.00023 0.00007 -3.13984 D124 -0.00182 0.00000 0.00003 0.00003 0.00006 -0.00176 Item Value Threshold Converged? Maximum Force 0.000544 0.000002 NO RMS Force 0.000102 0.000001 NO Maximum Displacement 0.056818 0.000006 NO RMS Displacement 0.010192 0.000004 NO Predicted change in Energy=-7.150182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746304 -1.572243 2.612488 2 9 0 -3.552032 -0.896102 1.750589 3 9 0 -6.945192 -0.977445 -1.470123 4 8 0 -0.784172 0.287974 -1.235183 5 7 0 -2.181791 2.002379 0.774654 6 7 0 1.563266 -1.046652 0.242079 7 7 0 -1.973801 2.737429 -0.336716 8 7 0 -3.802029 3.471914 0.760694 9 7 0 8.677063 0.816397 -1.722877 10 6 0 -1.503556 -0.188399 -0.125410 11 6 0 -0.870854 -1.549868 0.282621 12 6 0 -1.370814 0.828615 1.033536 13 6 0 -2.976527 -0.400191 -0.488515 14 6 0 -0.780245 -2.496124 -0.917009 15 6 0 0.492739 -1.365398 0.897041 16 6 0 -3.934170 -0.748941 0.461284 17 6 0 -3.423681 -0.254573 -1.802254 18 6 0 2.660504 -0.941478 1.072584 19 6 0 -5.271673 -0.948313 0.167934 20 6 0 -4.757518 -0.446445 -2.150348 21 6 0 -3.281492 2.443458 1.406095 22 6 0 2.404786 -1.187545 2.393925 23 6 0 -5.657597 -0.789854 -1.154586 24 6 0 3.963520 -0.574758 0.486810 25 6 0 -2.968911 3.607299 -0.299301 26 6 0 5.149743 -0.669580 1.225614 27 6 0 4.017857 -0.121511 -0.836970 28 6 0 6.364084 -0.310603 0.662561 29 6 0 5.228341 0.238418 -1.410250 30 6 0 6.405290 0.146159 -0.659883 31 6 0 7.663785 0.517538 -1.249378 32 1 0 -1.528319 -1.981676 1.045015 33 1 0 -0.323416 1.131880 1.107050 34 1 0 -1.695848 0.405853 1.984256 35 1 0 -0.111466 -2.073892 -1.667600 36 1 0 -1.766806 -2.646929 -1.361336 37 1 0 -0.387848 -3.464611 -0.599681 38 1 0 -1.006408 1.228926 -1.347126 39 1 0 -2.696573 0.007202 -2.561978 40 1 0 -5.981714 -1.214183 0.940675 41 1 0 -5.102747 -0.334336 -3.170867 42 1 0 -3.649834 1.991747 2.316698 43 1 0 3.082884 -1.155810 3.233570 44 1 0 -3.090128 4.364342 -1.060374 45 1 0 5.130402 -1.039173 2.245299 46 1 0 3.097488 -0.054801 -1.405366 47 1 0 7.281413 -0.386955 1.235325 48 1 0 5.269295 0.591675 -2.434485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435733 0.000000 3 F 8.728150 4.679010 0.000000 4 O 4.539530 4.240038 6.294017 0.000000 5 N 4.972856 3.351298 6.050484 2.988640 0.000000 6 N 2.561739 5.335217 8.679301 3.077986 4.858567 7 N 5.888127 4.477745 6.308694 2.867453 1.348592 8 N 7.039886 4.485750 5.886664 4.819591 2.187441 9 N 9.348685 12.827641 15.726938 9.488522 11.205308 10 C 3.804337 2.866439 5.660587 1.405717 2.463661 11 C 2.836191 3.125868 6.348020 2.385143 3.818260 12 C 3.569229 2.871676 6.372115 2.404896 1.449975 13 C 4.984917 2.364471 4.128811 2.416092 2.828346 14 C 3.954903 4.166408 6.373295 2.802223 5.006255 15 C 1.746378 4.160403 7.815164 2.985050 4.302326 16 C 5.216545 1.352772 3.584522 3.725007 3.277010 17 C 6.214095 3.612580 3.610249 2.753712 3.643704 18 C 2.536401 6.249588 9.936601 4.324712 5.674758 19 C 6.525426 2.337667 2.341953 4.861564 4.315329 20 C 7.365059 4.107639 2.351719 4.142991 4.602906 21 C 5.814154 3.368164 5.779092 4.225999 1.342614 22 C 1.716486 5.998541 10.119145 5.051439 5.816729 23 C 7.470805 3.589531 1.338901 4.991841 4.857958 24 C 3.982958 7.627838 11.090164 5.123490 6.670033 25 C 7.007781 4.982238 6.180736 4.082508 2.085355 26 C 4.704094 8.720539 12.395533 6.494905 7.816273 27 C 4.970557 8.037330 11.014624 4.835880 6.748621 28 C 6.078931 9.992796 13.495549 7.420060 8.854063 29 C 6.288844 9.400691 12.234248 6.015266 7.924356 30 C 6.759100 10.297812 13.422158 7.213837 8.901764 31 C 8.193457 11.695842 14.686930 8.451088 10.160552 32 H 2.792583 2.402441 6.056146 3.302177 4.046334 33 H 3.274588 3.866628 7.412084 2.531902 2.078897 34 H 3.204941 2.279278 6.434428 3.348109 2.061110 35 H 4.393925 4.990862 6.923944 2.493578 5.183323 36 H 4.823065 3.992056 5.441938 3.097603 5.133297 37 H 3.896843 4.704579 7.066995 3.826595 5.915657 38 H 5.157236 4.537817 6.336588 0.973299 2.545919 39 H 6.412733 4.488430 4.495825 2.344461 3.921587 40 H 6.941858 2.580793 2.606967 5.831404 4.981290 41 H 8.318113 5.190475 2.588575 4.773283 5.436852 42 H 5.667058 2.944437 5.832280 4.871418 2.129123 43 H 2.453317 6.803587 11.077854 6.083453 6.613414 44 H 7.965624 5.982235 6.600310 4.686658 3.125903 45 H 4.431626 8.697693 12.634403 6.989797 8.054937 46 H 4.896309 7.408371 10.085181 3.900480 6.070854 47 H 6.783003 10.857636 14.493599 8.462423 9.771047 48 H 7.114206 9.876444 12.352564 6.178595 8.234522 6 7 8 9 10 6 N 0.000000 7 N 5.212016 0.000000 8 N 7.033689 2.255259 0.000000 9 N 7.611709 10.911128 12.997985 0.000000 10 C 3.205782 2.970900 4.412035 10.354057 0.000000 11 C 2.485922 4.470009 5.834263 10.039121 1.555762 12 C 3.570973 2.425852 3.601705 10.419107 1.547608 13 C 4.643425 3.297447 4.151526 11.781761 1.531779 14 C 2.989398 5.399203 6.896618 10.053004 2.544681 15 C 1.294836 4.943598 6.470178 8.866079 2.532968 16 C 5.509853 4.078556 4.233524 12.894341 2.562480 17 C 5.447598 3.633459 4.538564 12.148303 2.550111 18 C 1.380120 6.082538 7.831962 6.863214 4.397921 19 C 6.836048 4.971451 4.695703 14.186493 3.855156 20 C 6.785003 4.601673 4.973999 13.500573 3.841254 21 C 6.083378 2.198606 1.321069 12.467752 3.526080 22 C 2.314832 6.483351 7.931112 7.765649 4.756099 23 C 7.359176 5.165363 5.027335 14.435562 4.321690 24 C 2.458414 6.848398 8.760954 5.388462 5.514798 25 C 6.518664 1.322240 1.354992 12.060034 4.072447 26 C 3.737960 8.049439 9.874328 4.831533 6.806114 27 C 2.836415 6.657609 8.753048 4.834532 5.567476 28 C 4.875083 8.933610 10.847438 3.508606 7.907944 29 C 4.220708 7.698596 9.834433 3.510766 6.866689 30 C 5.067695 8.776576 10.829037 2.596176 7.933941 31 C 6.472053 9.931965 12.009730 1.157692 9.262925 32 H 3.328194 4.937366 5.915424 10.938019 2.141577 33 H 3.008944 2.717723 4.206717 9.440161 2.157504 34 H 3.970739 3.301578 3.915844 11.023096 2.200183 35 H 2.739859 5.328072 7.090334 9.251760 2.805593 36 H 4.027556 5.484889 6.788622 11.009075 2.764270 37 H 3.218995 6.407003 7.850008 10.087676 3.493322 38 H 3.782466 2.057269 4.158052 9.699535 1.936119 39 H 5.207646 3.595598 4.926095 11.433218 2.720003 40 H 7.579104 5.771510 5.171357 15.036539 4.716214 41 H 7.522721 5.220962 5.624640 13.903382 4.717021 42 H 6.380620 3.225792 2.152953 13.025053 3.914516 43 H 3.357108 7.312614 8.656384 7.729864 5.766634 44 H 7.254606 2.101598 2.149306 12.308274 4.911091 45 H 4.091138 8.449806 10.116436 5.636343 7.096018 46 H 2.460017 5.886980 8.045674 5.656099 4.777629 47 H 5.841142 9.894042 11.745587 3.485234 8.891945 48 H 4.856210 7.840111 10.039615 3.488519 7.198045 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.519973 2.530793 0.000000 14 C 1.530596 3.899652 3.065974 0.000000 15 C 1.506960 2.881866 3.858393 2.487933 0.000000 16 C 3.171325 3.063812 1.393135 3.859998 4.490816 17 C 3.541386 3.664596 1.395372 3.577144 4.884514 18 C 3.669424 4.402985 5.874193 4.267805 2.215790 19 C 4.443222 4.373036 2.449297 4.872960 5.825290 20 C 4.716252 4.820027 2.436341 4.641230 6.139728 21 C 4.797919 2.529271 3.430582 6.004376 5.386218 22 C 3.913911 4.491181 6.155235 4.776933 2.434793 23 C 5.055303 5.077778 2.789915 5.172655 6.508998 24 C 4.935961 5.542877 7.010420 5.307133 3.583255 25 C 5.597932 3.471521 4.011961 6.513340 6.175919 26 C 6.157251 6.693216 8.309457 6.564439 4.720150 27 C 5.214709 5.782673 7.008601 5.354155 4.120741 28 C 7.350134 7.827138 9.411696 7.636294 5.969947 29 C 6.577535 7.061818 8.281140 6.619979 5.506518 30 C 7.530411 7.987565 9.399274 7.660267 6.298180 31 C 8.914104 9.323757 10.706884 8.971860 7.718579 32 H 1.095428 2.814725 2.636308 2.161899 2.118106 33 H 2.858521 1.092894 3.454282 4.179464 2.635642 34 H 2.720482 1.090066 2.899042 4.204419 3.018158 35 H 2.157461 4.160125 3.521377 1.090382 2.728446 36 H 2.169993 4.239296 2.696864 1.092461 3.442112 37 H 2.162867 4.697382 4.013015 1.092080 2.724391 38 H 3.224305 2.441432 2.696776 3.756614 3.743561 39 H 3.721486 3.919194 2.131571 3.555964 4.901077 40 H 5.163972 5.044011 3.425831 5.670065 6.476366 41 H 5.595803 5.740800 3.423472 5.332657 6.994314 42 H 4.939962 2.862397 3.747522 6.231563 5.517858 43 H 4.949286 5.349161 7.151318 5.826450 3.494588 44 H 6.458071 4.454421 4.800072 7.240311 7.035505 45 H 6.334666 6.871885 8.579297 6.859931 4.840676 46 H 4.564238 5.166661 6.152525 4.608185 3.715301 47 H 8.289721 8.739528 10.401785 8.606478 6.867159 48 H 7.047717 7.494956 8.530193 6.959467 6.143671 16 17 18 19 20 16 C 0.000000 17 C 2.372468 0.000000 18 C 6.625744 6.764158 0.000000 19 C 1.383733 2.788905 7.983600 0.000000 20 C 2.755001 1.391800 8.103049 2.427067 0.000000 21 C 3.392649 4.194413 6.846630 4.122860 4.814403 22 C 6.641523 7.242194 1.368168 7.996267 8.514590 23 C 2.362819 2.386709 8.612437 1.386761 1.385501 24 C 7.899651 7.740353 1.474945 9.248244 9.111947 25 C 4.526261 4.168901 7.366394 5.125877 4.801908 26 C 9.116358 9.101858 2.508717 10.478659 10.469037 27 C 8.081699 7.505063 2.482166 9.380235 8.879063 28 C 10.309543 10.093502 3.779236 11.663711 11.472617 29 C 9.403676 8.674917 3.761702 10.684067 10.036642 30 C 10.438517 9.903245 4.267062 11.757321 11.277453 31 C 11.791645 11.128060 5.705528 13.095173 12.491188 32 H 2.765591 3.831739 4.316134 3.981182 4.795311 33 H 4.122141 4.471906 3.633701 5.449256 5.723898 34 H 2.943311 4.214170 4.650188 4.233122 5.214901 35 H 4.571729 3.781378 4.058914 5.591408 4.946457 36 H 3.409072 2.943299 5.332317 4.184263 3.795923 37 H 4.590959 4.578952 4.295942 5.547317 5.532442 38 H 3.969142 2.872476 4.900193 5.022774 4.186031 39 H 3.353135 1.083694 6.542806 3.872540 2.150054 40 H 2.153765 3.871440 8.647526 1.082578 3.412111 41 H 3.837967 2.167655 8.868121 3.398984 1.083148 42 H 3.321863 4.697112 7.069087 3.986414 5.208285 43 H 7.555803 8.276904 2.212285 8.901674 9.537384 44 H 5.401251 4.689991 8.109932 5.873004 5.206909 45 H 9.243019 9.495821 2.735910 10.607868 10.837159 46 H 7.308244 6.536289 2.667843 8.562505 7.899969 47 H 11.248087 11.128497 4.656907 12.610884 12.506086 48 H 9.740970 8.756922 4.632050 10.966137 10.084415 21 22 23 24 25 21 C 0.000000 22 C 6.818633 0.000000 23 C 4.759965 8.817715 0.000000 24 C 7.902210 2.538158 9.762496 0.000000 25 C 2.088207 7.688993 5.224509 8.134259 0.000000 26 C 8.989400 3.027876 11.066997 1.400696 9.302129 27 C 8.055490 3.765250 9.703709 1.400278 7.937761 28 C 10.058571 4.409387 12.167683 2.421441 10.167592 29 C 9.230995 4.947482 10.937383 2.420716 8.931882 30 C 10.167576 5.206586 12.109256 2.792287 9.999258 31 C 11.426277 6.621030 13.385719 4.230771 11.113213 32 H 4.773449 4.233145 4.828004 5.696605 5.926140 33 H 3.249597 3.805110 6.104223 4.655656 3.886408 34 H 2.645822 4.418364 5.193987 5.935687 4.133349 35 H 6.316892 4.859334 5.715899 4.847102 6.504857 36 H 5.988739 5.799480 4.316217 6.367588 6.456651 37 H 6.877615 4.684603 5.935697 5.335364 7.534190 38 H 3.772443 5.609905 5.074061 5.596140 3.256687 39 H 4.692876 7.211953 3.373976 7.347831 4.260818 40 H 4.570137 8.511523 2.162227 9.976098 5.819038 41 H 5.655236 9.383919 2.140267 9.779244 5.323122 42 H 1.081164 6.839026 4.880392 8.240060 3.149145 43 H 7.536557 1.079735 9.787025 2.942419 8.473053 44 H 3.132073 8.541060 5.759036 8.748854 1.080296 45 H 9.142918 2.733695 11.313810 2.160920 9.677994 46 H 7.405201 4.024619 8.789465 2.144924 7.171859 47 H 10.936881 5.075903 13.164041 3.406458 11.107578 48 H 9.554848 5.889362 11.088000 3.405816 9.028900 26 27 28 29 30 26 C 0.000000 27 C 2.415739 0.000000 28 C 1.385827 2.790901 0.000000 29 C 2.788981 1.386892 2.426495 0.000000 30 C 2.407680 2.408909 1.399710 1.398846 0.000000 31 C 3.722262 3.724413 2.455718 2.456659 1.438484 32 H 6.808137 6.145092 8.076434 7.523935 8.389071 33 H 5.763227 4.919030 6.855726 6.160932 7.026320 34 H 6.970955 6.394048 8.198944 7.713307 8.525687 35 H 6.166288 4.642526 7.104336 5.824650 6.957889 36 H 7.644663 6.333642 8.698618 7.567014 8.664671 37 H 6.465974 5.535599 7.558413 6.775767 7.693374 38 H 6.936967 5.227541 7.793147 6.313255 7.521832 39 H 8.738911 6.933671 9.622586 8.011505 9.299526 40 H 11.148414 10.214959 12.381944 11.545659 12.563844 41 H 11.160421 9.416889 12.090656 10.495676 11.788589 42 H 9.257737 8.555990 10.407475 9.787047 10.647617 43 H 2.922365 4.302702 4.253320 5.302067 5.281333 44 H 9.922781 8.408106 10.686709 9.292072 10.397905 45 H 1.084772 3.402975 2.134911 3.873611 3.386803 46 H 3.392899 1.083792 3.874585 2.150939 3.396716 47 H 2.150345 3.875005 1.084150 3.406649 2.154905 48 H 3.873161 2.150997 3.406517 1.084217 2.153643 31 32 33 34 35 31 C 0.000000 32 H 9.798219 0.000000 33 H 8.350183 3.339143 0.000000 34 H 9.903110 2.571097 1.783305 0.000000 35 H 8.206397 3.061741 4.245066 4.689932 0.000000 36 H 9.947986 2.507980 4.738745 4.529626 1.778291 37 H 9.006020 2.490942 4.903551 4.834055 1.775088 38 H 8.699878 4.037660 2.549289 3.500126 3.436893 39 H 10.455639 4.281455 4.512044 4.672111 3.437098 40 H 13.928203 4.520250 6.127645 4.699173 6.480896 41 H 12.938398 5.767489 6.579694 6.223354 5.495340 42 H 11.953584 4.680395 3.642482 2.538432 6.702544 43 H 6.624316 5.170593 4.621526 5.180334 5.921843 44 H 11.422796 6.866138 4.775063 5.184922 7.119832 45 H 4.588479 6.831366 5.979399 6.982402 6.622583 46 H 4.604668 5.578110 4.407157 5.888787 3.800379 47 H 2.671716 8.954928 7.756077 9.043265 8.119569 48 H 2.672743 8.058326 6.641740 8.250638 6.053591 36 37 38 39 40 36 H 0.000000 37 H 1.774894 0.000000 38 H 3.949767 4.792763 0.000000 39 H 3.057846 4.608070 2.413531 0.000000 40 H 5.011733 6.223219 5.996372 4.955049 0.000000 41 H 4.444209 6.216100 4.748664 2.505408 4.295520 42 H 6.212169 6.994115 4.581834 5.352439 4.196318 43 H 6.845151 5.663069 6.587265 8.266989 9.350279 44 H 7.141406 8.295001 3.775572 4.625405 6.594346 45 H 7.947589 6.665414 7.463929 9.244801 11.189808 46 H 5.512025 4.942013 4.300385 5.908700 9.448809 47 H 9.680930 8.465032 8.829955 10.683402 13.292165 48 H 7.819650 7.198836 6.401007 7.988299 11.884361 41 42 43 44 45 41 H 0.000000 42 H 6.134736 0.000000 43 H 10.425747 7.488476 0.000000 44 H 5.530134 4.164984 9.328243 0.000000 45 H 11.599526 9.288925 2.276535 10.377984 0.000000 46 H 8.392794 7.972984 4.767826 7.611467 4.292911 47 H 13.144760 11.239206 4.712936 11.636748 2.464200 48 H 10.439302 10.202196 6.321467 9.273681 4.957755 46 47 48 46 H 0.000000 47 H 4.958710 0.000000 48 H 2.488728 4.298120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890555 0.0619937 0.0599792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3491047348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000075 0.000668 -0.000797 Rot= 1.000000 -0.000038 0.000032 0.000026 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2305 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2305 2041. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87351950 A.U. after 9 cycles NFock= 9 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 -0.000027716 -0.000011574 -0.000007397 2 9 0.000031291 -0.000002611 0.000042717 3 9 0.000111649 0.000025888 0.000033696 4 8 -0.000048774 0.000105549 -0.000016956 5 7 0.000055543 -0.000095824 0.000097380 6 7 -0.000051532 -0.000080172 0.000106548 7 7 -0.000109955 0.000037836 -0.000005633 8 7 0.000250273 -0.000171546 -0.000036049 9 7 -0.000039012 -0.000007121 0.000018821 10 6 0.000024370 0.000043463 -0.000032693 11 6 0.000009889 -0.000059433 0.000000579 12 6 -0.000044964 0.000034348 0.000048132 13 6 -0.000020312 0.000013909 0.000006525 14 6 -0.000016169 -0.000076503 -0.000063550 15 6 -0.000015183 0.000088637 -0.000032416 16 6 -0.000039191 -0.000000978 -0.000036957 17 6 -0.000036442 0.000012649 -0.000039085 18 6 -0.000012752 0.000025022 0.000027549 19 6 0.000077888 0.000011092 0.000037262 20 6 0.000051372 -0.000009007 0.000029009 21 6 -0.000123696 -0.000059512 0.000138035 22 6 0.000050414 0.000011749 -0.000001611 23 6 -0.000170220 -0.000033902 -0.000083202 24 6 0.000057950 -0.000038888 0.000042820 25 6 -0.000019593 0.000200882 -0.000178196 26 6 0.000041777 0.000028238 -0.000034191 27 6 0.000016553 0.000050069 -0.000121486 28 6 -0.000093386 -0.000031368 0.000048024 29 6 -0.000035470 -0.000033508 0.000083017 30 6 0.000037471 0.000030378 -0.000070798 31 6 0.000034689 0.000010581 -0.000010062 32 1 -0.000017732 -0.000002016 0.000024480 33 1 0.000026134 -0.000019661 -0.000003879 34 1 -0.000007743 -0.000007293 0.000003238 35 1 0.000009314 0.000016134 0.000017883 36 1 0.000025449 -0.000022509 0.000000880 37 1 0.000001885 0.000003134 -0.000014671 38 1 -0.000022342 -0.000004776 -0.000047747 39 1 0.000030912 0.000023413 0.000021201 40 1 -0.000010265 -0.000001169 -0.000006447 41 1 -0.000015805 0.000001373 -0.000002809 42 1 -0.000004059 -0.000010271 0.000020377 43 1 0.000025887 -0.000005350 -0.000011201 44 1 0.000004758 0.000015636 -0.000018120 45 1 -0.000011707 -0.000012515 0.000021864 46 1 -0.000009057 -0.000006141 0.000022190 47 1 0.000017678 0.000001729 -0.000000414 48 1 0.000009935 0.000011939 -0.000016659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250273 RMS 0.000056258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241465 RMS 0.000038350 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= -6.29D-06 DEPred=-7.15D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.0454D-01 9.4401D-02 Trust test= 8.80D-01 RLast= 3.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00334 0.00411 0.00669 0.00694 0.00926 Eigenvalues --- 0.01018 0.01099 0.01269 0.01487 0.01551 Eigenvalues --- 0.01576 0.01577 0.01702 0.01741 0.01789 Eigenvalues --- 0.02000 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02180 0.02184 0.02186 0.02192 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02275 0.02287 0.02355 0.02400 0.02492 Eigenvalues --- 0.02557 0.02577 0.02658 0.03968 0.04848 Eigenvalues --- 0.05018 0.05458 0.05611 0.05672 0.05734 Eigenvalues --- 0.06025 0.06518 0.07460 0.09157 0.12555 Eigenvalues --- 0.14301 0.15873 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16034 0.16203 0.16787 Eigenvalues --- 0.17372 0.18719 0.19569 0.21826 0.22235 Eigenvalues --- 0.22511 0.22592 0.23262 0.23589 0.23766 Eigenvalues --- 0.24084 0.24536 0.24579 0.24831 0.24974 Eigenvalues --- 0.24999 0.25000 0.25000 0.25172 0.26455 Eigenvalues --- 0.27798 0.28267 0.29031 0.29159 0.29638 Eigenvalues --- 0.30509 0.31847 0.32835 0.33599 0.34238 Eigenvalues --- 0.34456 0.34567 0.34585 0.34830 0.35242 Eigenvalues --- 0.35356 0.35462 0.35478 0.35482 0.35543 Eigenvalues --- 0.35612 0.35695 0.35828 0.35986 0.36046 Eigenvalues --- 0.36560 0.38822 0.39720 0.41872 0.42478 Eigenvalues --- 0.42930 0.43684 0.44483 0.45619 0.46239 Eigenvalues --- 0.46649 0.47057 0.47150 0.47471 0.47544 Eigenvalues --- 0.47864 0.48118 0.48242 0.49362 0.52278 Eigenvalues --- 0.52823 0.53609 0.54911 0.56598 0.60455 Eigenvalues --- 0.62289 0.65407 1.29336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.16747546D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53673 0.25167 0.15643 -0.00623 0.00770 RFO-DIIS coefs: 0.05370 Iteration 1 RMS(Cart)= 0.00384833 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30018 0.00002 0.00022 -0.00007 0.00016 3.30033 R2 3.24369 0.00007 0.00003 0.00019 0.00022 3.24391 R3 2.55637 0.00005 0.00008 0.00005 0.00013 2.55650 R4 2.53016 -0.00012 -0.00013 -0.00014 -0.00027 2.52988 R5 2.65642 0.00005 -0.00015 0.00013 -0.00002 2.65640 R6 1.83927 0.00000 -0.00002 0.00004 0.00002 1.83929 R7 2.54847 0.00016 -0.00000 0.00019 0.00019 2.54866 R8 2.74006 -0.00009 -0.00019 0.00001 -0.00017 2.73989 R9 2.53717 -0.00002 0.00011 -0.00003 0.00008 2.53725 R10 2.44689 -0.00008 -0.00008 -0.00011 -0.00019 2.44670 R11 2.60805 0.00001 0.00007 -0.00011 -0.00004 2.60801 R12 2.49867 -0.00005 -0.00003 0.00000 -0.00003 2.49864 R13 2.49646 0.00000 -0.00011 -0.00001 -0.00013 2.49633 R14 2.56056 0.00001 0.00006 -0.00012 -0.00007 2.56050 R15 2.18772 -0.00004 0.00001 -0.00005 -0.00004 2.18768 R16 2.93996 0.00011 0.00015 0.00021 0.00035 2.94032 R17 2.92456 -0.00001 -0.00005 0.00005 0.00000 2.92456 R18 2.89464 -0.00002 0.00020 -0.00029 -0.00009 2.89456 R19 2.89241 0.00009 0.00010 0.00007 0.00017 2.89258 R20 2.84774 0.00003 -0.00002 0.00006 0.00004 2.84778 R21 2.07006 0.00003 -0.00005 0.00016 0.00010 2.07016 R22 2.06527 0.00002 0.00003 0.00002 0.00004 2.06531 R23 2.05993 0.00001 -0.00004 0.00007 0.00003 2.05996 R24 2.63264 -0.00002 0.00005 -0.00014 -0.00009 2.63255 R25 2.63687 -0.00000 0.00011 -0.00012 -0.00002 2.63685 R26 2.06052 -0.00000 0.00003 -0.00005 -0.00002 2.06050 R27 2.06445 -0.00002 -0.00005 0.00003 -0.00002 2.06443 R28 2.06373 -0.00000 -0.00001 0.00001 -0.00000 2.06373 R29 2.61488 -0.00003 -0.00002 -0.00004 -0.00006 2.61481 R30 2.63012 -0.00001 -0.00007 0.00004 -0.00004 2.63008 R31 2.04788 0.00001 -0.00001 0.00003 0.00003 2.04791 R32 2.58546 -0.00003 -0.00004 -0.00001 -0.00005 2.58541 R33 2.78724 0.00003 0.00003 0.00002 0.00004 2.78728 R34 2.62060 0.00005 0.00003 0.00005 0.00008 2.62068 R35 2.04578 0.00000 0.00002 -0.00002 -0.00000 2.04577 R36 2.61822 0.00002 0.00005 -0.00001 0.00004 2.61826 R37 2.04685 0.00001 0.00003 -0.00002 0.00001 2.04687 R38 2.04310 0.00002 0.00000 0.00004 0.00004 2.04315 R39 2.04040 0.00001 0.00002 -0.00002 0.00000 2.04041 R40 2.64693 -0.00002 0.00001 -0.00010 -0.00009 2.64684 R41 2.64614 0.00006 0.00013 -0.00007 0.00006 2.64620 R42 2.04146 0.00003 -0.00001 0.00005 0.00004 2.04150 R43 2.61883 -0.00005 -0.00003 -0.00005 -0.00008 2.61875 R44 2.04992 0.00003 -0.00000 0.00007 0.00007 2.05000 R45 2.62085 -0.00004 -0.00008 0.00003 -0.00005 2.62080 R46 2.04807 -0.00000 -0.00003 0.00004 0.00001 2.04808 R47 2.64507 0.00004 0.00006 -0.00004 0.00003 2.64509 R48 2.04875 0.00001 0.00001 0.00002 0.00003 2.04878 R49 2.64343 -0.00001 0.00004 -0.00008 -0.00003 2.64340 R50 2.04887 0.00002 0.00003 0.00002 0.00004 2.04892 R51 2.71834 -0.00001 -0.00006 0.00008 0.00001 2.71836 A1 1.55946 0.00002 -0.00003 0.00004 0.00001 1.55947 A2 1.87713 0.00005 0.00005 0.00027 0.00032 1.87746 A3 2.09682 -0.00003 -0.00018 0.00018 -0.00000 2.09681 A4 1.91223 -0.00000 0.00006 -0.00016 -0.00010 1.91213 A5 2.26540 0.00003 0.00012 -0.00001 0.00011 2.26551 A6 1.95161 0.00008 0.00006 0.00018 0.00025 1.95186 A7 1.79178 0.00010 -0.00006 0.00042 0.00036 1.79213 A8 1.79025 0.00024 0.00006 0.00057 0.00063 1.79088 A9 1.87077 0.00009 0.00002 0.00056 0.00058 1.87135 A10 1.90140 0.00000 -0.00010 0.00028 0.00018 1.90158 A11 1.93031 -0.00006 -0.00014 0.00007 -0.00007 1.93024 A12 1.92175 -0.00010 -0.00021 -0.00012 -0.00033 1.92142 A13 1.90948 0.00002 0.00024 -0.00042 -0.00018 1.90930 A14 1.92928 0.00004 0.00018 -0.00034 -0.00016 1.92912 A15 1.93857 0.00008 0.00013 0.00010 0.00023 1.93880 A16 1.94744 -0.00005 -0.00020 0.00010 -0.00010 1.94734 A17 1.85814 -0.00002 -0.00005 -0.00014 -0.00018 1.85796 A18 1.91949 -0.00001 -0.00003 0.00005 0.00001 1.91950 A19 1.91486 -0.00000 0.00022 -0.00001 0.00021 1.91506 A20 1.88344 0.00000 -0.00006 -0.00011 -0.00017 1.88327 A21 1.92868 -0.00004 -0.00014 0.00018 0.00004 1.92872 A22 1.90012 0.00002 -0.00012 0.00026 0.00014 1.90026 A23 1.87853 0.00003 0.00023 -0.00018 0.00005 1.87858 A24 1.89118 -0.00001 0.00002 -0.00025 -0.00024 1.89094 A25 1.95271 0.00002 0.00002 -0.00005 -0.00003 1.95267 A26 1.91210 -0.00000 -0.00001 0.00006 0.00005 1.91215 A27 2.13413 -0.00003 0.00031 -0.00038 -0.00007 2.13407 A28 2.11403 0.00000 -0.00022 0.00022 -0.00000 2.11402 A29 2.03502 0.00003 -0.00009 0.00016 0.00007 2.03509 A30 1.91393 -0.00004 -0.00006 -0.00032 -0.00038 1.91355 A31 1.92907 0.00004 0.00008 0.00009 0.00017 1.92924 A32 1.91962 0.00001 -0.00001 0.00008 0.00006 1.91968 A33 1.90431 0.00001 0.00003 0.00011 0.00014 1.90445 A34 1.89975 0.00000 -0.00001 0.00002 0.00000 1.89975 A35 1.89678 -0.00002 -0.00003 0.00003 0.00000 1.89678 A36 1.98885 -0.00006 -0.00005 -0.00010 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-0.00009 0.00001 -0.00008 3.13123 D26 0.01669 0.00001 0.00032 -0.00019 0.00013 0.01682 D27 -3.13026 -0.00000 -0.00006 0.00004 -0.00001 -3.13027 D28 -0.00739 -0.00000 -0.00004 0.00007 0.00003 -0.00736 D29 3.13999 -0.00001 -0.00019 0.00014 -0.00006 3.13993 D30 -0.91190 0.00002 0.00334 0.00019 0.00353 -0.90837 D31 1.23666 0.00004 0.00325 0.00039 0.00364 1.24029 D32 -2.99572 -0.00000 0.00303 0.00023 0.00326 -2.99245 D33 -2.97776 0.00002 0.00356 -0.00040 0.00315 -2.97460 D34 -0.82920 0.00003 0.00346 -0.00020 0.00327 -0.82594 D35 1.22161 -0.00001 0.00325 -0.00036 0.00289 1.22450 D36 1.18180 0.00002 0.00331 0.00037 0.00368 1.18548 D37 -2.95283 0.00003 0.00322 0.00057 0.00379 -2.94904 D38 -0.90201 -0.00001 0.00301 0.00041 0.00341 -0.89860 D39 1.29322 -0.00006 -0.00121 -0.00013 -0.00135 1.29187 D40 -0.78724 -0.00004 -0.00099 -0.00041 -0.00140 -0.78864 D41 -2.89707 -0.00004 -0.00100 -0.00028 -0.00128 -2.89835 D42 -2.94304 0.00000 -0.00137 0.00064 -0.00073 -2.94377 D43 1.25968 0.00002 -0.00114 0.00036 -0.00078 1.25891 D44 -0.85015 0.00002 -0.00116 0.00050 -0.00066 -0.85081 D45 -0.83124 -0.00002 -0.00109 -0.00019 -0.00127 -0.83251 D46 -2.91170 -0.00000 -0.00086 -0.00046 -0.00132 -2.91302 D47 1.26166 -0.00000 -0.00088 -0.00033 -0.00121 1.26045 D48 -3.03555 0.00003 -0.00064 -0.00004 -0.00068 -3.03623 D49 0.10952 0.00002 -0.00084 0.00025 -0.00059 0.10893 D50 1.19085 -0.00006 -0.00072 -0.00051 -0.00123 1.18962 D51 -1.94727 -0.00006 -0.00092 -0.00022 -0.00114 -1.94841 D52 -0.92823 0.00002 -0.00073 0.00013 -0.00061 -0.92884 D53 2.21684 0.00002 -0.00093 0.00042 -0.00052 2.21632 D54 1.10975 -0.00000 -0.00028 0.00034 0.00006 1.10981 D55 -0.99039 -0.00001 -0.00033 0.00035 0.00002 -0.99037 D56 -3.08485 -0.00002 -0.00034 0.00022 -0.00013 -3.08497 D57 -1.05480 0.00001 -0.00009 0.00011 0.00002 -1.05477 D58 3.12825 -0.00000 -0.00014 0.00012 -0.00002 3.12823 D59 1.03379 -0.00001 -0.00015 -0.00001 -0.00017 1.03363 D60 -3.12387 0.00001 -0.00013 0.00023 0.00010 -3.12377 D61 1.05917 0.00000 -0.00018 0.00024 0.00006 1.05923 D62 -1.03528 -0.00000 -0.00019 0.00010 -0.00009 -1.03537 D63 1.86405 -0.00004 0.00001 -0.00082 -0.00080 1.86324 D64 -1.27514 -0.00006 -0.00037 -0.00083 -0.00119 -1.27633 D65 -2.25975 0.00002 0.00002 -0.00058 -0.00057 -2.26032 D66 0.88424 0.00000 -0.00036 -0.00059 -0.00096 0.88329 D67 -0.17145 0.00001 0.00022 -0.00064 -0.00042 -0.17187 D68 2.97255 -0.00000 -0.00016 -0.00065 -0.00081 2.97174 D69 0.00866 0.00000 0.00005 0.00002 0.00007 0.00873 D70 -3.14110 0.00000 -0.00005 0.00024 0.00019 -3.14091 D71 -3.13626 0.00000 0.00024 -0.00026 -0.00001 -3.13627 D72 -0.00283 0.00000 0.00014 -0.00004 0.00010 -0.00273 D73 3.13876 -0.00001 0.00003 -0.00036 -0.00033 3.13844 D74 0.00663 -0.00001 -0.00002 -0.00035 -0.00037 0.00625 D75 0.00045 -0.00001 -0.00016 -0.00008 -0.00024 0.00022 D76 -3.13168 -0.00001 -0.00021 -0.00008 -0.00029 -3.13197 D77 3.13658 0.00000 -0.00013 0.00031 0.00017 3.13676 D78 -0.00295 0.00000 -0.00009 0.00025 0.00016 -0.00279 D79 0.00304 0.00000 -0.00004 0.00010 0.00006 0.00310 D80 -3.13649 0.00000 0.00001 0.00004 0.00004 -3.13645 D81 0.00151 0.00001 0.00007 0.00013 0.00021 0.00172 D82 -3.14011 0.00000 0.00005 -0.00006 -0.00001 -3.14012 D83 3.13346 0.00001 0.00013 0.00013 0.00026 3.13372 D84 -0.00816 0.00000 0.00010 -0.00007 0.00004 -0.00812 D85 0.00612 -0.00000 0.00031 -0.00053 -0.00021 0.00591 D86 -3.12489 -0.00001 -0.00000 -0.00030 -0.00030 -3.12519 D87 3.13798 0.00000 0.00014 -0.00006 0.00008 3.13806 D88 0.00698 -0.00000 -0.00018 0.00017 -0.00001 0.00697 D89 -2.95183 -0.00000 -0.00000 -0.00003 -0.00003 -2.95186 D90 0.18983 0.00001 0.00006 0.00016 0.00022 0.19005 D91 0.19984 -0.00001 0.00018 -0.00051 -0.00033 0.19951 D92 -2.94168 -0.00000 0.00024 -0.00032 -0.00008 -2.94176 D93 3.14041 0.00000 -0.00001 0.00013 0.00012 3.14053 D94 -0.00087 -0.00000 -0.00006 -0.00004 -0.00010 -0.00097 D95 -0.00326 0.00000 -0.00006 0.00019 0.00014 -0.00312 D96 3.13865 -0.00000 -0.00010 0.00002 -0.00008 3.13857 D97 3.14060 -0.00001 -0.00001 -0.00025 -0.00025 3.14035 D98 -0.00130 0.00000 0.00004 -0.00007 -0.00003 -0.00134 D99 -0.00096 -0.00000 0.00002 -0.00005 -0.00004 -0.00100 D100 3.14032 0.00001 0.00006 0.00012 0.00018 3.14050 D101 -3.13257 0.00000 0.00005 0.00016 0.00021 -3.13236 D102 0.02355 0.00000 0.00004 0.00021 0.00026 0.02380 D103 0.00896 -0.00000 -0.00002 -0.00003 -0.00004 0.00891 D104 -3.11811 -0.00000 -0.00002 0.00003 0.00000 -3.11811 D105 3.13416 -0.00000 -0.00004 -0.00017 -0.00022 3.13394 D106 -0.00525 -0.00000 -0.00003 -0.00019 -0.00022 -0.00547 D107 -0.00737 0.00000 0.00002 0.00001 0.00003 -0.00734 D108 3.13641 0.00000 0.00003 -0.00000 0.00003 3.13644 D109 -0.00456 0.00000 0.00001 0.00003 0.00005 -0.00452 D110 -3.13905 -0.00000 0.00000 0.00000 0.00001 -3.13905 D111 3.12267 0.00000 0.00002 -0.00002 -0.00000 3.12267 D112 -0.01181 -0.00000 0.00001 -0.00005 -0.00004 -0.01186 D113 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00141 D114 -3.13885 0.00000 0.00001 0.00002 0.00003 -3.13882 D115 3.14081 -0.00000 -0.00003 0.00001 -0.00002 3.14079 D116 0.00052 -0.00000 -0.00000 0.00003 0.00003 0.00055 D117 -0.00149 -0.00000 -0.00001 -0.00003 -0.00004 -0.00153 D118 -3.13957 -0.00000 -0.00003 -0.00007 -0.00010 -3.13967 D119 3.13305 0.00000 0.00000 0.00000 0.00001 3.13306 D120 -0.00503 -0.00000 -0.00002 -0.00004 -0.00006 -0.00509 D121 0.00305 0.00000 0.00001 0.00001 0.00002 0.00307 D122 3.14113 0.00000 0.00003 0.00006 0.00009 3.14121 D123 -3.13984 -0.00000 -0.00002 -0.00001 -0.00003 -3.13986 D124 -0.00176 0.00000 0.00001 0.00003 0.00004 -0.00173 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.017405 0.000006 NO RMS Displacement 0.003848 0.000004 NO Predicted change in Energy=-1.067221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743728 -1.573078 2.610512 2 9 0 -3.547680 -0.897763 1.751707 3 9 0 -6.948600 -0.978045 -1.460912 4 8 0 -0.787198 0.287031 -1.240365 5 7 0 -2.178819 2.002391 0.771883 6 7 0 1.563032 -1.047268 0.241097 7 7 0 -1.971676 2.737089 -0.339997 8 7 0 -3.797012 3.473809 0.759781 9 7 0 8.677702 0.818715 -1.717608 10 6 0 -1.504017 -0.189126 -0.128853 11 6 0 -0.870966 -1.550810 0.278629 12 6 0 -1.368715 0.827917 1.029772 13 6 0 -2.977805 -0.400718 -0.488551 14 6 0 -0.778483 -2.496221 -0.921640 15 6 0 0.491839 -1.366043 0.894757 16 6 0 -3.933077 -0.749998 0.463367 17 6 0 -3.428067 -0.254468 -1.801147 18 6 0 2.659421 -0.941707 1.072642 19 6 0 -5.271211 -0.949432 0.173113 20 6 0 -4.762659 -0.446542 -2.146146 21 6 0 -3.277188 2.444825 1.404780 22 6 0 2.402468 -1.187997 2.393674 23 6 0 -5.660391 -0.790553 -1.148447 24 6 0 3.962880 -0.574719 0.487967 25 6 0 -2.965481 3.608382 -0.301518 26 6 0 5.148476 -0.669044 1.227751 27 6 0 4.018093 -0.121403 -0.835786 28 6 0 6.363098 -0.309576 0.665721 29 6 0 5.228939 0.239007 -1.407934 30 6 0 6.405339 0.147267 -0.656677 31 6 0 7.664194 0.519269 -1.245030 32 1 0 -1.529005 -1.983388 1.040169 33 1 0 -0.320832 1.129976 1.101669 34 1 0 -1.692833 0.405547 1.980998 35 1 0 -0.108997 -2.072789 -1.670904 36 1 0 -1.764375 -2.647357 -1.367313 37 1 0 -0.385781 -3.464691 -0.604649 38 1 0 -1.009520 1.227982 -1.352237 39 1 0 -2.702593 0.008013 -2.562208 40 1 0 -5.979421 -1.215694 0.947396 41 1 0 -5.110470 -0.333969 -3.165743 42 1 0 -3.644918 1.993748 2.315971 43 1 0 3.079887 -1.156264 3.233869 44 1 0 -3.086851 4.365502 -1.062520 45 1 0 5.128330 -1.038705 2.247437 46 1 0 3.098036 -0.055135 -1.404753 47 1 0 7.280049 -0.385511 1.239179 48 1 0 5.270730 0.592362 -2.432127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428293 0.000000 3 F 8.723673 4.679062 0.000000 4 O 4.542356 4.239870 6.293801 0.000000 5 N 4.970495 3.353316 6.051378 2.988011 0.000000 6 N 2.561613 5.331386 8.680409 3.081990 4.856296 7 N 5.886975 4.480086 6.310978 2.866432 1.348691 8 N 7.036660 4.489624 5.889226 4.818206 2.187181 9 N 9.348864 12.823511 15.731356 9.491827 11.201014 10 C 3.804182 2.866223 5.660411 1.405708 2.463622 11 C 2.836443 3.124296 6.347574 2.385796 3.818248 12 C 3.567342 2.871768 6.371822 2.405045 1.449885 13 C 4.982813 2.364438 4.128681 2.415985 2.828781 14 C 3.955429 4.167770 6.376991 2.801456 5.006643 15 C 1.746462 4.155883 7.814080 2.987865 4.300449 16 C 5.211545 1.352843 3.584443 3.724875 3.278452 17 C 6.213320 3.612604 3.610190 2.753524 3.643422 18 C 2.536445 6.244291 9.936512 4.328854 5.671573 19 C 6.519919 2.337774 2.341899 4.861393 4.316790 20 C 7.363096 4.107679 2.351675 4.142809 4.603086 21 C 5.810775 3.371412 5.779922 4.225271 1.342654 22 C 1.716603 5.991713 10.116540 5.055286 5.813517 23 C 7.466918 3.589698 1.338756 4.991758 4.858966 24 C 3.983071 7.622985 11.091491 5.127668 6.666526 25 C 7.006117 4.985983 6.184233 4.081387 2.085721 26 C 4.704371 8.714928 12.396114 6.499069 7.812403 27 C 4.970492 8.033603 11.017847 4.839557 6.745133 28 C 6.079142 9.987435 13.497063 7.424003 8.849904 29 C 6.288774 9.397053 12.238319 6.018661 7.920606 30 C 6.759286 10.293444 13.425379 7.217535 8.897755 31 C 8.193654 11.691643 14.690891 8.454583 10.156402 32 H 2.792785 2.399983 6.052944 3.302411 4.047304 33 H 3.273591 3.866112 7.412010 2.532425 2.078939 34 H 3.201261 2.278519 6.433052 3.348343 2.061081 35 H 4.394016 4.991943 6.929843 2.492804 5.182516 36 H 4.823666 3.996191 5.447159 3.095420 5.134986 37 H 3.897596 4.705225 7.070162 3.826316 5.915980 38 H 5.159767 4.538229 6.336485 0.973309 2.545360 39 H 6.413580 4.488259 4.495968 2.343899 3.920210 40 H 6.935013 2.580961 2.606863 5.831266 4.983117 41 H 8.316979 5.190519 2.588436 4.773196 5.436732 42 H 5.662969 2.947657 5.831871 4.871034 2.129255 43 H 2.453558 6.796195 11.074443 6.087382 6.610028 44 H 7.964373 5.986167 6.604946 4.685505 3.126316 45 H 4.431942 8.691304 12.633596 6.993983 8.051084 46 H 4.895842 7.405323 10.089093 3.903734 6.067648 47 H 6.783389 10.851949 14.494690 8.466458 9.766813 48 H 7.114147 9.873667 12.358052 6.181586 8.231017 6 7 8 9 10 6 N 0.000000 7 N 5.210873 0.000000 8 N 7.031304 2.254799 0.000000 9 N 7.611633 10.908127 12.992516 0.000000 10 C 3.206253 2.970863 4.411869 10.354095 0.000000 11 C 2.485822 4.469938 5.834385 10.038759 1.555949 12 C 3.568398 2.425855 3.601425 10.415310 1.547609 13 C 4.644310 3.298515 4.152275 11.783397 1.531733 14 C 2.988999 5.399032 6.897821 10.051955 2.545112 15 C 1.294737 4.942593 6.468124 8.866001 2.533052 16 C 5.508629 4.080719 4.236380 12.893769 2.562350 17 C 5.450722 3.633931 4.538119 12.153533 2.550061 18 C 1.380101 6.080802 7.828166 6.863257 4.398202 19 C 6.835282 4.973998 4.699202 14.187084 3.854997 20 C 6.787795 4.602963 4.974539 13.506585 3.841157 21 C 6.080839 2.198643 1.321002 12.462462 3.526169 22 C 2.314745 6.481697 7.926890 7.765829 4.756208 23 C 7.360338 5.167637 5.029741 14.439343 4.321659 24 C 2.458356 6.846353 8.756733 5.388485 5.515080 25 C 6.517433 1.322225 1.354957 12.056171 4.072684 26 C 3.737907 8.047120 9.869345 4.831564 6.806347 27 C 2.836235 6.655382 8.749127 4.834604 5.567587 28 C 4.874949 8.930962 10.842079 3.508660 7.908056 29 C 4.220507 7.696087 9.830092 3.510831 6.866734 30 C 5.067628 8.773930 10.824056 2.596161 7.934083 31 C 6.472000 9.929139 12.004491 1.157669 9.263031 32 H 3.327991 4.937988 5.916373 10.937732 2.141638 33 H 3.004982 2.717812 4.206455 9.434979 2.157346 34 H 3.967188 3.301646 3.915759 11.018094 2.200173 35 H 2.739183 5.326895 7.090446 9.250354 2.805742 36 H 4.027270 5.485491 6.791524 11.007877 2.764863 37 H 3.218244 6.406808 7.851175 10.086276 3.493732 38 H 3.785961 2.056156 4.156256 9.702745 1.936335 39 H 5.212264 3.594485 4.923932 11.440354 2.719681 40 H 7.577323 5.774418 5.175862 15.035702 4.716079 41 H 7.526684 5.221903 5.624418 13.911846 4.717010 42 H 6.377744 3.225905 2.153007 13.019118 3.914788 43 H 3.356995 7.310883 8.651614 7.730020 5.766752 44 H 7.253890 2.101757 2.149471 12.305022 4.911389 45 H 4.091066 8.447575 10.111262 5.636457 7.096235 46 H 2.459550 5.884913 8.042408 5.656339 4.777527 47 H 5.841093 9.891352 11.739908 3.485138 8.892125 48 H 4.856083 7.837685 10.035684 3.488443 7.198124 11 12 13 14 15 11 C 0.000000 12 C 2.543681 0.000000 13 C 2.519930 2.530616 0.000000 14 C 1.530686 3.899522 3.068504 0.000000 15 C 1.506980 2.879818 3.857956 2.488034 0.000000 16 C 3.170482 3.063753 1.393086 3.862513 4.488373 17 C 3.541856 3.664232 1.395362 3.580403 4.885608 18 C 3.669481 4.399918 5.874377 4.267652 2.215878 19 C 4.442404 4.372906 2.449204 4.876028 5.822979 20 C 4.716377 4.819705 2.436273 4.644809 6.140221 21 C 4.798252 2.529287 3.430954 6.005805 5.384088 22 C 3.914131 4.488425 6.154215 4.777155 2.434945 23 C 5.055010 5.077653 2.789929 5.176270 6.508134 24 C 4.935852 5.539570 7.011203 5.306569 3.583266 25 C 5.598288 3.471740 4.013479 6.514114 6.174871 26 C 6.157274 6.689833 8.309882 6.564092 4.720271 27 C 5.214213 5.779205 7.010076 5.352968 4.120482 28 C 7.349978 7.823512 9.412391 7.635660 5.969947 29 C 6.576988 7.058205 8.282823 6.618691 5.506240 30 C 7.530131 7.983941 9.400635 7.659343 6.298138 31 C 8.913793 9.320055 10.708444 8.970872 7.718534 32 H 1.095482 2.815890 2.634549 2.162169 2.118034 33 H 2.857736 1.092917 3.454176 4.177622 2.633127 34 H 2.720452 1.090083 2.898256 4.204949 3.015169 35 H 2.157253 4.158682 3.524747 1.090369 2.728206 36 H 2.170189 4.240293 2.700374 1.092452 3.442271 37 H 2.162990 4.697231 4.014972 1.092078 2.724474 38 H 3.224998 2.441934 2.696807 3.756126 3.745935 39 H 3.722249 3.918391 2.131398 3.558771 4.903369 40 H 5.162932 5.043981 3.425760 5.672989 6.473220 41 H 5.596230 5.740475 3.423459 5.336426 6.995620 42 H 4.940593 2.862616 3.747512 6.233650 5.515506 43 H 4.949581 5.346501 7.150027 5.826728 3.494774 44 H 6.458450 4.454682 4.801894 7.240970 7.034811 45 H 6.334825 6.868666 8.579165 6.859871 4.840861 46 H 4.563310 5.163192 6.154242 4.606484 3.714632 47 H 8.289730 8.735982 10.402348 8.606054 6.867304 48 H 7.047114 7.491492 8.532410 6.958009 6.143395 16 17 18 19 20 16 C 0.000000 17 C 2.372469 0.000000 18 C 6.623368 6.766718 0.000000 19 C 1.383700 2.788881 7.981487 0.000000 20 C 2.754968 1.391780 8.105125 2.427032 0.000000 21 C 3.394605 4.193676 6.842678 4.124817 4.814115 22 C 6.637549 7.243145 1.368141 7.992069 8.514621 23 C 2.362880 2.386771 8.612512 1.386804 1.385521 24 C 7.897940 7.743946 1.474967 9.247052 9.115372 25 C 4.529543 4.169471 7.364179 5.129847 4.803635 26 C 9.114025 9.105119 2.508745 10.476677 10.472024 27 C 8.081091 7.509656 2.482133 9.380548 8.883938 28 C 10.307577 10.097296 3.779206 11.662299 11.476403 29 C 9.403320 8.679971 3.761617 10.684814 10.042259 30 C 10.437549 9.907931 4.267120 11.757259 11.282522 31 C 11.790943 11.133112 5.705594 13.095530 12.496858 32 H 2.762882 3.829971 4.316140 3.978060 4.792809 33 H 4.121899 4.471906 3.629685 5.449074 5.723945 34 H 2.942309 4.213227 4.645677 4.231927 5.213752 35 H 4.574766 3.786751 4.058390 5.595605 4.952485 36 H 3.413888 2.946523 5.332222 4.189721 3.799983 37 H 4.592770 4.581774 4.295580 5.549674 5.535567 38 H 3.969384 2.872030 4.903949 5.022932 4.185735 39 H 3.353025 1.083708 6.547159 3.872529 2.150256 40 H 2.153760 3.871415 8.644093 1.082576 3.412053 41 H 3.837939 2.167699 8.871553 3.398910 1.083155 42 H 3.323148 4.695973 7.064520 3.987352 5.207192 43 H 7.551318 8.277566 2.212178 8.896733 9.536970 44 H 5.404883 4.691068 8.108331 5.877647 5.209448 45 H 9.239878 9.498315 2.735884 10.604774 10.839091 46 H 7.308164 6.541169 2.667560 8.563511 7.905276 47 H 11.245841 11.132139 4.656962 12.609070 12.509635 48 H 9.741452 8.762667 4.632030 10.967996 10.091086 21 22 23 24 25 21 C 0.000000 22 C 6.814236 0.000000 23 C 4.760913 8.815571 0.000000 24 C 7.897897 2.538250 9.763799 0.000000 25 C 2.088655 7.686624 5.227854 8.131654 0.000000 26 C 8.984394 3.028077 11.067642 1.400649 9.298996 27 C 8.051508 3.765272 9.706625 1.400309 7.935177 28 C 10.053260 4.409539 12.169093 2.421352 10.164070 29 C 9.226656 4.947474 10.940970 2.420640 8.928905 30 C 10.162663 5.206779 12.112109 2.792326 9.995885 31 C 11.421169 6.621230 13.389157 4.230817 11.109582 32 H 4.774742 4.233332 4.825065 5.696496 5.927181 33 H 3.249731 3.802451 6.104289 4.651107 3.886592 34 H 2.645915 4.413748 5.192841 5.931033 4.133723 35 H 6.317128 4.859127 5.721457 4.846144 6.504646 36 H 5.991946 5.799771 4.321407 6.367051 6.458548 37 H 6.878985 4.684828 5.938708 5.334472 7.534926 38 H 3.771494 5.613419 5.074113 5.600075 3.255164 39 H 4.690971 7.214767 3.374166 7.353344 4.259400 40 H 4.572818 8.505795 2.162194 9.973528 5.823687 41 H 5.654406 9.385133 2.140179 9.784336 5.324180 42 H 1.081187 6.833770 4.880231 8.235120 3.149592 43 H 7.531654 1.079737 9.784217 2.942422 8.470377 44 H 3.132538 8.539278 5.763279 8.746914 1.080318 45 H 9.137712 2.733861 11.313271 2.160854 9.674831 46 H 7.401808 4.024331 8.792984 2.144834 7.169708 47 H 10.931307 5.076183 13.165098 3.406425 11.103864 48 H 9.550936 5.889394 11.092777 3.405804 9.026131 26 27 28 29 30 26 C 0.000000 27 C 2.415753 0.000000 28 C 1.385785 2.790875 0.000000 29 C 2.788883 1.386866 2.426377 0.000000 30 C 2.407725 2.408985 1.399723 1.398829 0.000000 31 C 3.722307 3.724513 2.455770 2.456736 1.438492 32 H 6.808189 6.144630 8.076332 7.523433 8.388849 33 H 5.758967 4.913852 6.851078 6.155638 7.021316 34 H 6.966034 6.389571 8.193862 7.708665 8.520823 35 H 6.165527 4.640926 7.103291 5.822981 6.956571 36 H 7.644318 6.332448 8.697946 7.565658 8.663669 37 H 6.465395 5.533995 7.557510 6.774048 7.692091 38 H 6.940890 5.231104 7.796905 6.316608 7.525416 39 H 8.744226 6.940094 9.628455 8.018410 9.306174 40 H 11.144843 10.214083 12.378940 11.545175 12.562364 41 H 11.165171 9.423616 12.096424 10.503407 11.795798 42 H 9.251944 8.551559 10.401394 9.782224 10.642077 43 H 2.922491 4.302704 4.253439 5.302032 5.281494 44 H 9.920313 8.406185 10.683853 9.289760 10.395186 45 H 1.084811 3.402989 2.134973 3.873552 3.386911 46 H 3.392826 1.083799 3.874562 2.151110 3.396887 47 H 2.150378 3.874996 1.084168 3.406506 2.154818 48 H 3.873086 2.151015 3.406379 1.084241 2.153525 31 32 33 34 35 31 C 0.000000 32 H 9.797975 0.000000 33 H 8.345094 3.340134 0.000000 34 H 9.898189 2.572743 1.783369 0.000000 35 H 8.205036 3.061753 4.241431 4.689038 0.000000 36 H 9.946878 2.508430 4.737925 4.531724 1.778363 37 H 9.004672 2.491314 4.901705 4.834532 1.775078 38 H 8.703279 4.038115 2.550599 3.500539 3.436216 39 H 10.462629 4.280199 4.511717 4.671014 3.442513 40 H 13.927134 4.517097 6.127447 4.698041 6.484751 41 H 12.946396 5.765168 6.579861 6.222224 5.502069 42 H 11.947838 4.682133 3.642826 2.538745 6.703330 43 H 6.624486 5.170913 4.619313 5.175692 5.921638 44 H 11.419798 6.867066 4.775271 5.185319 7.119644 45 H 4.588597 6.831546 5.975727 6.977472 6.622108 46 H 4.604916 5.577213 4.401738 5.884553 3.798266 47 H 2.671608 8.955012 7.751709 9.038179 8.118712 48 H 2.672678 8.057774 6.636438 8.246319 6.051772 36 37 38 39 40 36 H 0.000000 37 H 1.774885 0.000000 38 H 3.948201 4.792612 0.000000 39 H 3.059250 4.610784 2.412230 0.000000 40 H 5.017385 6.225404 5.996648 4.955036 0.000000 41 H 4.447748 6.219591 4.748293 2.505808 4.295396 42 H 6.216339 6.996182 4.581209 5.350491 4.198025 43 H 6.845518 5.663384 6.590922 8.269651 9.343583 44 H 7.142970 8.295623 3.774026 4.624330 6.599733 45 H 7.947551 6.665225 7.467846 9.249414 11.184970 46 H 5.510359 4.939860 4.303622 5.915318 9.448795 47 H 9.680463 8.464396 8.833784 10.689179 13.288637 48 H 7.818076 7.196907 6.404039 7.995766 11.885123 41 42 43 44 45 41 H 0.000000 42 H 6.133131 0.000000 43 H 10.426560 7.482520 0.000000 44 H 5.532053 4.165436 9.326174 0.000000 45 H 11.603111 9.282798 2.276617 10.375475 0.000000 46 H 8.399905 7.969262 4.767560 7.609992 4.292784 47 H 13.150321 11.232776 4.713195 11.633683 2.464375 48 H 10.448234 10.197896 6.321471 9.271546 4.957719 46 47 48 46 H 0.000000 47 H 4.958705 0.000000 48 H 2.489046 4.297916 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891771 0.0620077 0.0599766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3961672694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000203 -0.000149 0.000584 Rot= 1.000000 0.000040 -0.000014 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3683 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352032 A.U. after 8 cycles NFock= 8 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 0.000004722 -0.000004854 -0.000008556 2 9 -0.000017615 0.000003119 0.000003226 3 9 0.000010847 0.000003115 0.000002612 4 8 0.000033584 0.000003067 0.000025194 5 7 -0.000001813 0.000007811 -0.000029217 6 7 -0.000015468 0.000012513 -0.000007769 7 7 0.000015025 -0.000007221 -0.000022896 8 7 0.000006173 -0.000009390 0.000018206 9 7 0.000010098 0.000003586 -0.000002362 10 6 -0.000031281 0.000019565 0.000000322 11 6 0.000006146 -0.000033475 0.000009046 12 6 0.000011974 0.000023423 0.000016294 13 6 0.000010574 -0.000003961 -0.000040517 14 6 -0.000003604 -0.000002082 -0.000017227 15 6 -0.000014214 -0.000018990 0.000019022 16 6 -0.000037766 -0.000016370 0.000018414 17 6 -0.000007700 0.000005881 -0.000013503 18 6 0.000000962 -0.000016228 0.000009992 19 6 0.000031041 0.000000066 0.000028629 20 6 0.000003035 0.000003435 0.000000554 21 6 -0.000021890 -0.000020377 0.000029577 22 6 0.000008669 0.000009643 -0.000004323 23 6 -0.000016447 0.000003256 -0.000023822 24 6 0.000010823 -0.000008262 0.000018346 25 6 0.000006712 -0.000004421 0.000008587 26 6 0.000025232 -0.000001727 0.000016607 27 6 0.000011129 0.000023659 -0.000059628 28 6 -0.000007403 -0.000015705 0.000036817 29 6 -0.000020083 0.000000117 -0.000008380 30 6 0.000007146 0.000008758 -0.000022218 31 6 -0.000031199 -0.000001996 0.000012784 32 1 0.000022205 0.000010577 -0.000015979 33 1 0.000000497 0.000004499 0.000009140 34 1 -0.000000181 0.000003578 -0.000011254 35 1 0.000000172 -0.000001525 -0.000003455 36 1 0.000003651 0.000005219 -0.000001303 37 1 -0.000005048 0.000005943 -0.000002057 38 1 -0.000020249 -0.000000252 0.000005789 39 1 -0.000003020 0.000003849 0.000001257 40 1 -0.000007964 -0.000003374 0.000000684 41 1 -0.000002695 0.000003121 -0.000007101 42 1 0.000000905 0.000003343 0.000004944 43 1 0.000007376 -0.000005086 0.000002596 44 1 0.000004682 -0.000003144 0.000001667 45 1 0.000001205 0.000000635 -0.000000931 46 1 0.000015401 0.000004583 0.000001841 47 1 0.000000617 -0.000003549 0.000007762 48 1 -0.000004960 0.000005627 -0.000007410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059628 RMS 0.000014699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055787 RMS 0.000011744 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= -8.20D-07 DEPred=-1.07D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 5.0454D-01 3.4336D-02 Trust test= 7.68D-01 RLast= 1.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00343 0.00468 0.00660 0.00723 0.00914 Eigenvalues --- 0.00998 0.01098 0.01271 0.01496 0.01511 Eigenvalues --- 0.01576 0.01577 0.01701 0.01745 0.01786 Eigenvalues --- 0.01999 0.02091 0.02102 0.02149 0.02155 Eigenvalues --- 0.02177 0.02184 0.02186 0.02194 0.02205 Eigenvalues --- 0.02208 0.02215 0.02236 0.02239 0.02270 Eigenvalues --- 0.02275 0.02286 0.02367 0.02401 0.02493 Eigenvalues --- 0.02557 0.02580 0.02685 0.03962 0.04878 Eigenvalues --- 0.05069 0.05458 0.05647 0.05734 0.05786 Eigenvalues --- 0.06046 0.06581 0.07438 0.09178 0.12546 Eigenvalues --- 0.14146 0.15871 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16023 0.16054 0.16244 0.16786 Eigenvalues --- 0.17359 0.18892 0.19847 0.21828 0.22228 Eigenvalues --- 0.22488 0.22577 0.23233 0.23607 0.23829 Eigenvalues --- 0.24202 0.24420 0.24621 0.24906 0.24984 Eigenvalues --- 0.25000 0.25000 0.25166 0.25593 0.26783 Eigenvalues --- 0.27502 0.28107 0.28944 0.29293 0.29666 Eigenvalues --- 0.30240 0.31786 0.32782 0.33907 0.34392 Eigenvalues --- 0.34458 0.34569 0.34589 0.34829 0.35210 Eigenvalues --- 0.35356 0.35461 0.35481 0.35514 0.35550 Eigenvalues --- 0.35619 0.35705 0.35828 0.35984 0.36058 Eigenvalues --- 0.36615 0.38859 0.39795 0.41901 0.42460 Eigenvalues --- 0.42965 0.43651 0.44969 0.45694 0.46277 Eigenvalues --- 0.46636 0.46992 0.47239 0.47421 0.47621 Eigenvalues --- 0.48017 0.48124 0.49007 0.49370 0.52394 Eigenvalues --- 0.52823 0.53587 0.54855 0.56636 0.60346 Eigenvalues --- 0.62320 0.65651 1.29428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.34465800D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91461 0.20270 -0.05902 -0.05191 0.01140 RFO-DIIS coefs: -0.00336 -0.01442 Iteration 1 RMS(Cart)= 0.00159186 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00007 0.00007 -0.00001 3.30033 R2 3.24391 0.00001 -0.00003 0.00008 0.00005 3.24396 R3 2.55650 -0.00000 -0.00004 0.00004 0.00001 2.55651 R4 2.52988 -0.00001 0.00006 -0.00011 -0.00004 2.52984 R5 2.65640 -0.00002 0.00005 -0.00007 -0.00003 2.65638 R6 1.83929 0.00000 0.00000 0.00001 0.00001 1.83930 R7 2.54866 0.00000 -0.00001 0.00004 0.00003 2.54869 R8 2.73989 -0.00003 0.00006 -0.00013 -0.00007 2.73981 R9 2.53725 0.00001 -0.00004 0.00006 0.00002 2.53727 R10 2.44670 0.00001 0.00004 -0.00004 -0.00000 2.44670 R11 2.60801 0.00002 -0.00001 0.00003 0.00002 2.60803 R12 2.49864 -0.00001 0.00001 -0.00002 -0.00001 2.49863 R13 2.49633 -0.00001 0.00005 -0.00007 -0.00003 2.49631 R14 2.56050 0.00002 -0.00000 0.00002 0.00001 2.56051 R15 2.18768 0.00001 0.00000 -0.00000 -0.00000 2.18768 R16 2.94032 0.00003 -0.00006 0.00020 0.00013 2.94045 R17 2.92456 0.00001 0.00001 0.00000 0.00001 2.92457 R18 2.89456 0.00004 -0.00005 0.00016 0.00011 2.89467 R19 2.89258 0.00001 -0.00004 0.00009 0.00005 2.89263 R20 2.84778 0.00001 0.00001 0.00003 0.00004 2.84782 R21 2.07016 -0.00003 0.00000 -0.00005 -0.00005 2.07011 R22 2.06531 0.00000 -0.00001 0.00002 0.00001 2.06533 R23 2.05996 -0.00001 0.00001 -0.00004 -0.00003 2.05993 R24 2.63255 0.00005 -0.00001 0.00010 0.00010 2.63265 R25 2.63685 0.00002 -0.00002 0.00005 0.00002 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06443 -0.00000 0.00001 -0.00003 -0.00001 2.06442 R28 2.06373 -0.00001 0.00000 -0.00002 -0.00001 2.06371 R29 2.61481 -0.00002 0.00001 -0.00005 -0.00004 2.61477 R30 2.63008 -0.00000 0.00002 -0.00002 0.00000 2.63008 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00001 -0.00003 -0.00001 2.58540 R33 2.78728 0.00002 -0.00001 0.00006 0.00006 2.78734 R34 2.62068 0.00002 -0.00001 0.00006 0.00005 2.62073 R35 2.04577 0.00001 -0.00000 0.00002 0.00002 2.04579 R36 2.61826 0.00000 -0.00002 0.00001 -0.00000 2.61825 R37 2.04687 0.00001 -0.00001 0.00002 0.00002 2.04688 R38 2.04315 -0.00000 -0.00000 0.00001 0.00000 2.04315 R39 2.04041 0.00001 -0.00000 0.00002 0.00002 2.04042 R40 2.64684 0.00002 0.00001 0.00001 0.00002 2.64686 R41 2.64620 0.00006 -0.00003 0.00014 0.00010 2.64630 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04151 R43 2.61875 -0.00002 0.00001 -0.00007 -0.00005 2.61870 R44 2.05000 -0.00000 -0.00001 0.00002 0.00001 2.05001 R45 2.62080 -0.00002 0.00002 -0.00007 -0.00004 2.62075 R46 2.04808 -0.00001 0.00000 -0.00003 -0.00003 2.04805 R47 2.64509 0.00004 -0.00002 0.00009 0.00007 2.64517 R48 2.04878 0.00000 -0.00001 0.00002 0.00002 2.04880 R49 2.64340 0.00001 -0.00001 0.00002 0.00002 2.64342 R50 2.04892 0.00001 -0.00001 0.00004 0.00003 2.04894 R51 2.71836 -0.00002 0.00001 -0.00005 -0.00004 2.71832 A1 1.55947 0.00001 0.00001 0.00002 0.00003 1.55950 A2 1.87746 -0.00003 -0.00004 -0.00008 -0.00012 1.87734 A3 2.09681 -0.00001 0.00005 -0.00007 -0.00003 2.09679 A4 1.91213 0.00003 -0.00000 0.00009 0.00008 1.91222 A5 2.26551 -0.00002 -0.00004 -0.00002 -0.00006 2.26544 A6 1.95186 0.00001 -0.00004 0.00010 0.00006 1.95192 A7 1.79213 -0.00002 -0.00001 -0.00002 -0.00003 1.79210 A8 1.79088 0.00001 -0.00006 0.00017 0.00011 1.79099 A9 1.87135 -0.00001 -0.00004 -0.00002 -0.00007 1.87128 A10 1.90158 -0.00002 0.00002 -0.00025 -0.00023 1.90135 A11 1.93024 0.00000 0.00005 -0.00011 -0.00006 1.93018 A12 1.92142 0.00002 0.00008 0.00003 0.00011 1.92153 A13 1.90930 -0.00000 -0.00004 0.00017 0.00012 1.90942 A14 1.92912 0.00001 -0.00005 0.00017 0.00012 1.92924 A15 1.93880 -0.00002 -0.00005 0.00001 -0.00004 1.93875 A16 1.94734 0.00001 0.00007 -0.00005 0.00001 1.94735 A17 1.85796 0.00000 0.00003 -0.00001 0.00002 1.85798 A18 1.91950 0.00000 0.00001 -0.00003 -0.00002 1.91949 A19 1.91506 0.00000 -0.00008 0.00012 0.00003 1.91510 A20 1.88327 -0.00000 0.00003 -0.00003 0.00000 1.88327 A21 1.92872 -0.00004 0.00003 -0.00019 -0.00016 1.92856 A22 1.90026 0.00001 0.00002 0.00001 0.00003 1.90029 A23 1.87858 0.00001 -0.00006 0.00006 0.00000 1.87858 A24 1.89094 0.00001 0.00002 -0.00001 0.00002 1.89096 A25 1.95267 0.00001 -0.00000 0.00008 0.00008 1.95275 A26 1.91215 -0.00001 -0.00000 0.00004 0.00003 1.91218 A27 2.13407 0.00002 -0.00009 0.00016 0.00007 2.13414 A28 2.11402 -0.00001 0.00007 -0.00012 -0.00005 2.11397 A29 2.03509 -0.00001 0.00002 -0.00004 -0.00002 2.03507 A30 1.91355 0.00001 0.00006 -0.00007 -0.00001 1.91354 A31 1.92924 -0.00000 -0.00004 0.00005 0.00001 1.92925 A32 1.91968 -0.00001 -0.00000 -0.00001 -0.00002 1.91966 A33 1.90445 -0.00000 -0.00002 0.00004 0.00002 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00001 1.89976 A35 1.89678 0.00000 0.00000 -0.00001 -0.00000 1.89678 A36 1.98870 -0.00001 0.00002 -0.00007 -0.00005 1.98865 A37 2.11479 0.00003 -0.00002 0.00015 0.00012 2.11491 A38 2.17970 -0.00002 -0.00000 -0.00007 -0.00007 2.17963 A39 2.07461 0.00002 -0.00004 0.00012 0.00007 2.07469 A40 2.04825 -0.00002 0.00005 -0.00011 -0.00006 2.04819 A41 2.16029 -0.00000 -0.00000 -0.00001 -0.00001 2.16028 A42 2.12721 0.00001 -0.00001 0.00003 0.00002 2.12722 A43 2.06007 -0.00000 0.00007 -0.00011 -0.00003 2.06004 A44 2.09587 -0.00000 -0.00006 0.00008 0.00002 2.09588 A45 2.00293 -0.00000 0.00001 -0.00003 -0.00002 2.00291 A46 2.07401 0.00003 0.00001 0.00007 0.00008 2.07408 A47 2.20621 -0.00002 -0.00002 -0.00004 -0.00006 2.20615 A48 2.04292 0.00000 -0.00002 0.00004 0.00002 2.04294 A49 2.11538 0.00000 -0.00001 0.00003 0.00003 2.11541 A50 2.12488 -0.00001 0.00003 -0.00007 -0.00005 2.12484 A51 2.06813 -0.00000 -0.00002 0.00002 0.00000 2.06813 A52 2.12576 0.00000 -0.00003 0.00004 0.00002 2.12577 A53 2.08930 -0.00000 0.00005 -0.00006 -0.00002 2.08928 A54 1.92669 -0.00002 0.00004 -0.00016 -0.00012 1.92657 A55 2.13888 0.00001 0.00000 0.00009 0.00009 2.13897 A56 2.21760 0.00001 -0.00004 0.00007 0.00003 2.21763 A57 1.92179 -0.00000 -0.00001 -0.00001 -0.00002 1.92177 A58 2.11127 0.00000 -0.00004 0.00008 0.00005 2.11132 A59 2.25008 -0.00000 0.00004 -0.00007 -0.00002 2.25005 A60 2.06736 -0.00000 -0.00002 0.00001 -0.00001 2.06735 A61 2.08309 -0.00000 -0.00002 0.00003 0.00001 2.08310 A62 2.13273 0.00000 0.00004 -0.00004 -0.00000 2.13273 A63 2.11989 -0.00003 0.00000 -0.00009 -0.00009 2.11980 A64 2.08302 0.00002 0.00001 0.00004 0.00005 2.08308 A65 2.08028 0.00001 -0.00002 0.00005 0.00003 2.08031 A66 2.00271 0.00001 0.00003 -0.00008 -0.00005 2.00266 A67 2.12441 -0.00001 -0.00001 -0.00001 -0.00002 2.12439 A68 2.15605 0.00000 -0.00002 0.00009 0.00007 2.15612 A69 2.10625 -0.00001 0.00001 -0.00003 -0.00002 2.10623 A70 2.09866 0.00000 0.00001 -0.00001 0.00001 2.09867 A71 2.07818 0.00000 -0.00002 0.00004 0.00002 2.07819 A72 2.10429 -0.00000 0.00002 -0.00005 -0.00002 2.10427 A73 2.07441 0.00001 0.00003 -0.00001 0.00002 2.07443 A74 2.10448 -0.00001 -0.00006 0.00006 0.00000 2.10448 A75 2.08780 -0.00001 -0.00001 -0.00000 -0.00001 2.08779 A76 2.10437 -0.00000 -0.00002 0.00000 -0.00001 2.10435 A77 2.09100 0.00001 0.00002 -0.00000 0.00002 2.09102 A78 2.08937 -0.00001 -0.00002 0.00000 -0.00002 2.08936 A79 2.10371 0.00000 -0.00001 0.00000 -0.00001 2.10370 A80 2.09010 0.00001 0.00003 -0.00001 0.00002 2.09012 A81 2.09835 0.00002 0.00001 0.00003 0.00003 2.09838 A82 2.09119 -0.00001 0.00000 -0.00002 -0.00002 2.09118 A83 2.09364 -0.00001 -0.00001 -0.00000 -0.00002 2.09362 A84 3.14076 -0.00000 -0.00000 -0.00015 -0.00016 3.14061 A85 3.14126 0.00000 0.00002 0.00011 0.00013 3.14139 D1 0.00645 -0.00000 -0.00008 0.00015 0.00007 0.00652 D2 -3.13333 0.00000 0.00002 -0.00002 0.00001 -3.13332 D3 -0.00666 -0.00000 0.00008 -0.00022 -0.00014 -0.00679 D4 3.12541 0.00000 0.00000 0.00007 0.00007 3.12548 D5 -2.88036 -0.00001 -0.00035 -0.00018 -0.00052 -2.88089 D6 -0.80131 -0.00000 -0.00027 -0.00029 -0.00056 -0.80187 D7 1.32239 -0.00001 -0.00029 -0.00031 -0.00060 1.32179 D8 3.02864 0.00000 -0.00014 0.00026 0.00013 3.02877 D9 0.01519 0.00000 -0.00014 0.00032 0.00018 0.01537 D10 -1.02326 0.00001 0.00005 0.00056 0.00061 -1.02265 D11 1.05160 0.00000 0.00011 0.00044 0.00056 1.05215 D12 3.12297 0.00001 0.00008 0.00053 0.00061 3.12358 D13 1.96094 0.00001 0.00006 0.00049 0.00055 1.96150 D14 -2.24739 0.00000 0.00012 0.00038 0.00050 -2.24689 D15 -0.17601 0.00001 0.00009 0.00046 0.00056 -0.17546 D16 -0.02116 -0.00000 0.00016 -0.00039 -0.00023 -0.02140 D17 3.12563 0.00000 0.00005 0.00001 0.00007 3.12570 D18 -3.01840 -0.00000 0.00014 -0.00032 -0.00018 -3.01858 D19 0.12839 0.00000 0.00004 0.00009 0.00013 0.12852 D20 -0.00427 0.00000 0.00006 -0.00003 0.00002 -0.00424 D21 3.13544 0.00000 -0.00005 0.00014 0.00009 3.13552 D22 -0.00111 -0.00000 0.00001 -0.00014 -0.00013 -0.00124 D23 -3.13403 -0.00000 -0.00002 -0.00009 -0.00011 -3.13413 D24 -0.00479 -0.00000 0.00008 -0.00016 -0.00008 -0.00487 D25 3.13123 0.00000 0.00003 -0.00005 -0.00002 3.13121 D26 0.01682 0.00000 -0.00010 0.00027 0.00017 0.01699 D27 -3.13027 -0.00000 0.00001 -0.00016 -0.00015 -3.13042 D28 -0.00736 -0.00000 0.00001 -0.00007 -0.00006 -0.00741 D29 3.13993 -0.00000 0.00006 -0.00017 -0.00012 3.13981 D30 -0.90837 -0.00001 -0.00122 -0.00006 -0.00128 -0.90966 D31 1.24029 -0.00002 -0.00120 -0.00013 -0.00133 1.23897 D32 -2.99245 -0.00001 -0.00111 -0.00020 -0.00131 -2.99376 D33 -2.97460 0.00001 -0.00126 0.00024 -0.00102 -2.97563 D34 -0.82594 0.00000 -0.00124 0.00017 -0.00107 -0.82701 D35 1.22450 0.00001 -0.00115 0.00010 -0.00105 1.22345 D36 1.18548 -0.00001 -0.00122 -0.00010 -0.00132 1.18416 D37 -2.94904 -0.00002 -0.00119 -0.00018 -0.00137 -2.95041 D38 -0.89860 -0.00001 -0.00111 -0.00024 -0.00135 -0.89995 D39 1.29187 0.00000 0.00025 -0.00002 0.00022 1.29210 D40 -0.78864 0.00001 0.00019 0.00008 0.00027 -0.78837 D41 -2.89835 -0.00000 0.00018 -0.00002 0.00017 -2.89818 D42 -2.94377 -0.00001 0.00025 -0.00018 0.00007 -2.94370 D43 1.25891 -0.00000 0.00020 -0.00008 0.00011 1.25902 D44 -0.85081 -0.00001 0.00019 -0.00017 0.00001 -0.85080 D45 -0.83251 0.00001 0.00021 0.00016 0.00037 -0.83214 D46 -2.91302 0.00001 0.00016 0.00026 0.00042 -2.91260 D47 1.26045 0.00000 0.00014 0.00017 0.00032 1.26077 D48 -3.03623 0.00001 0.00042 0.00021 0.00063 -3.03559 D49 0.10893 0.00000 0.00044 -0.00001 0.00042 0.10935 D50 1.18962 0.00002 0.00048 0.00020 0.00068 1.19030 D51 -1.94841 0.00001 0.00049 -0.00002 0.00046 -1.94795 D52 -0.92884 -0.00001 0.00044 -0.00006 0.00038 -0.92845 D53 2.21632 -0.00001 0.00046 -0.00029 0.00017 2.21649 D54 1.10981 0.00000 0.00008 0.00017 0.00025 1.11006 D55 -0.99037 0.00000 0.00009 0.00013 0.00023 -0.99015 D56 -3.08497 0.00000 0.00011 0.00012 0.00024 -3.08474 D57 -1.05477 0.00000 0.00002 0.00026 0.00028 -1.05450 D58 3.12823 -0.00000 0.00003 0.00022 0.00026 3.12848 D59 1.03363 0.00000 0.00005 0.00021 0.00027 1.03389 D60 -3.12377 0.00000 0.00003 0.00023 0.00026 -3.12350 D61 1.05923 -0.00000 0.00005 0.00020 0.00024 1.05948 D62 -1.03537 0.00000 0.00007 0.00019 0.00025 -1.03511 D63 1.86324 0.00001 0.00007 -0.00007 0.00000 1.86325 D64 -1.27633 0.00001 0.00019 -0.00025 -0.00006 -1.27640 D65 -2.26032 -0.00000 0.00006 -0.00012 -0.00006 -2.26038 D66 0.88329 -0.00000 0.00018 -0.00030 -0.00013 0.88316 D67 -0.17187 -0.00000 -0.00001 -0.00001 -0.00003 -0.17189 D68 2.97174 -0.00000 0.00010 -0.00019 -0.00009 2.97165 D69 0.00873 0.00000 -0.00000 0.00007 0.00006 0.00879 D70 -3.14091 -0.00000 -0.00002 -0.00009 -0.00011 -3.14101 D71 -3.13627 0.00001 -0.00001 0.00028 0.00027 -3.13601 D72 -0.00273 0.00000 -0.00003 0.00012 0.00009 -0.00263 D73 3.13844 0.00000 0.00003 0.00003 0.00007 3.13851 D74 0.00625 0.00000 0.00006 0.00000 0.00006 0.00631 D75 0.00022 -0.00000 0.00004 -0.00018 -0.00013 0.00008 D76 -3.13197 -0.00000 0.00007 -0.00021 -0.00014 -3.13211 D77 3.13676 -0.00001 -0.00001 -0.00017 -0.00018 3.13658 D78 -0.00279 -0.00000 -0.00002 -0.00011 -0.00013 -0.00291 D79 0.00310 -0.00000 0.00000 -0.00001 -0.00001 0.00309 D80 -3.13645 0.00000 -0.00000 0.00004 0.00004 -3.13641 D81 0.00172 0.00000 -0.00003 0.00012 0.00009 0.00181 D82 -3.14012 0.00000 -0.00000 0.00003 0.00003 -3.14009 D83 3.13372 0.00000 -0.00005 0.00015 0.00010 3.13382 D84 -0.00812 0.00000 -0.00003 0.00007 0.00004 -0.00809 D85 0.00591 0.00000 -0.00007 0.00025 0.00018 0.00609 D86 -3.12519 -0.00000 0.00002 -0.00006 -0.00005 -3.12524 D87 3.13806 0.00000 -0.00004 0.00019 0.00015 3.13821 D88 0.00697 -0.00000 0.00005 -0.00013 -0.00008 0.00689 D89 -2.95186 -0.00000 0.00001 -0.00026 -0.00025 -2.95211 D90 0.19005 -0.00000 -0.00003 -0.00012 -0.00015 0.18990 D91 0.19951 -0.00000 -0.00002 -0.00019 -0.00022 0.19929 D92 -2.94176 -0.00000 -0.00006 -0.00006 -0.00012 -2.94187 D93 3.14053 0.00000 -0.00000 0.00005 0.00004 3.14057 D94 -0.00097 -0.00000 0.00001 -0.00006 -0.00004 -0.00101 D95 -0.00312 -0.00000 -0.00000 -0.00001 -0.00001 -0.00313 D96 3.13857 -0.00000 0.00002 -0.00011 -0.00009 3.13847 D97 3.14035 -0.00000 0.00002 -0.00010 -0.00008 3.14027 D98 -0.00134 0.00000 -0.00000 0.00000 0.00000 -0.00133 D99 -0.00100 -0.00000 -0.00001 -0.00002 -0.00003 -0.00102 D100 3.14050 0.00000 -0.00003 0.00009 0.00006 3.14056 D101 -3.13236 0.00000 -0.00003 0.00008 0.00005 -3.13231 D102 0.02380 -0.00000 -0.00004 0.00006 0.00002 0.02382 D103 0.00891 -0.00000 0.00001 -0.00006 -0.00005 0.00886 D104 -3.11811 -0.00000 0.00000 -0.00008 -0.00008 -3.11819 D105 3.13394 -0.00000 0.00003 -0.00008 -0.00005 3.13389 D106 -0.00547 -0.00000 0.00003 -0.00007 -0.00004 -0.00551 D107 -0.00734 0.00000 -0.00001 0.00005 0.00005 -0.00729 D108 3.13644 0.00000 -0.00001 0.00007 0.00006 3.13650 D109 -0.00452 0.00000 -0.00001 0.00004 0.00003 -0.00448 D110 -3.13905 -0.00000 -0.00000 -0.00001 -0.00001 -3.13906 D111 3.12267 0.00000 -0.00000 0.00006 0.00006 3.12274 D112 -0.01186 0.00000 0.00000 0.00002 0.00002 -0.01184 D113 0.00141 -0.00000 0.00000 -0.00004 -0.00003 0.00138 D114 -3.13882 0.00000 -0.00000 0.00002 0.00001 -3.13881 D115 3.14079 -0.00000 0.00001 -0.00005 -0.00004 3.14074 D116 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D117 -0.00153 -0.00000 0.00001 -0.00002 -0.00001 -0.00154 D118 -3.13967 -0.00000 0.00002 -0.00008 -0.00006 -3.13973 D119 3.13306 0.00000 0.00000 0.00003 0.00003 3.13309 D120 -0.00509 -0.00000 0.00001 -0.00003 -0.00002 -0.00510 D121 0.00307 0.00000 -0.00000 0.00002 0.00001 0.00309 D122 3.14121 0.00000 -0.00001 0.00007 0.00006 3.14127 D123 -3.13986 -0.00000 0.00000 -0.00003 -0.00003 -3.13989 D124 -0.00173 0.00000 -0.00001 0.00002 0.00002 -0.00171 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007464 0.000006 NO RMS Displacement 0.001592 0.000004 NO Predicted change in Energy=-1.169126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744832 -1.572446 2.611467 2 9 0 -3.549848 -0.897138 1.751320 3 9 0 -6.947307 -0.977797 -1.464862 4 8 0 -0.786353 0.287964 -1.238080 5 7 0 -2.180158 2.002200 0.773202 6 7 0 1.563154 -1.047102 0.241659 7 7 0 -1.973013 2.736655 -0.338859 8 7 0 -3.798641 3.473149 0.760518 9 7 0 8.677649 0.817435 -1.719653 10 6 0 -1.504005 -0.188784 -0.127376 11 6 0 -0.870831 -1.550488 0.280117 12 6 0 -1.369756 0.828076 1.031541 13 6 0 -2.977481 -0.400537 -0.488505 14 6 0 -0.778722 -2.496017 -0.920121 15 6 0 0.492194 -1.365683 0.895793 16 6 0 -3.933781 -0.749687 0.462502 17 6 0 -3.426434 -0.254319 -1.801566 18 6 0 2.659942 -0.941510 1.072692 19 6 0 -5.271598 -0.949107 0.170877 20 6 0 -4.760667 -0.446437 -2.147924 21 6 0 -3.278816 2.444364 1.405805 22 6 0 2.403517 -1.187418 2.393892 23 6 0 -5.659425 -0.790358 -1.151122 24 6 0 3.963265 -0.574855 0.487433 25 6 0 -2.967000 3.607745 -0.300700 26 6 0 5.149033 -0.668970 1.226987 27 6 0 4.018152 -0.121985 -0.836544 28 6 0 6.363511 -0.309799 0.664526 29 6 0 5.228864 0.238122 -1.409111 30 6 0 6.405436 0.146572 -0.658084 31 6 0 7.664143 0.518333 -1.246853 32 1 0 -1.528621 -1.982955 1.041898 33 1 0 -0.322026 1.130532 1.104120 34 1 0 -1.694335 0.405499 1.982501 35 1 0 -0.109250 -2.072774 -1.669502 36 1 0 -1.764703 -2.646992 -1.365635 37 1 0 -0.386178 -3.464535 -0.603104 38 1 0 -1.009281 1.228769 -1.350013 39 1 0 -2.700179 0.008185 -2.561874 40 1 0 -5.980659 -1.215221 0.944443 41 1 0 -5.107455 -0.333914 -3.167885 42 1 0 -3.646566 1.993467 2.317079 43 1 0 3.081334 -1.155618 3.233774 44 1 0 -3.088421 4.364659 -1.061902 45 1 0 5.129099 -1.038209 2.246836 46 1 0 3.097968 -0.055832 -1.405289 47 1 0 7.280598 -0.385560 1.237805 48 1 0 5.270418 0.591135 -2.433446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431723 0.000000 3 F 8.725770 4.679002 0.000000 4 O 4.541439 4.240034 6.293722 0.000000 5 N 4.971205 3.352451 6.051035 2.987734 0.000000 6 N 2.561567 5.333325 8.680148 3.080943 4.857280 7 N 5.887228 4.478807 6.309409 2.865807 1.348708 8 N 7.037555 4.488094 5.888746 4.818058 2.187084 9 N 9.348782 12.825720 15.729813 9.491026 11.203123 10 C 3.804346 2.866485 5.660472 1.405694 2.463460 11 C 2.836555 3.125450 6.347951 2.385783 3.818254 12 C 3.567934 2.871802 6.371992 2.404841 1.449848 13 C 4.983855 2.364536 4.128683 2.415976 2.828564 14 C 3.955542 4.167991 6.375984 2.802090 5.006528 15 C 1.746457 4.158072 7.814686 2.987080 4.301062 16 C 5.213866 1.352848 3.584425 3.724917 3.277898 17 C 6.213838 3.612679 3.610171 2.753474 3.643421 18 C 2.536446 6.246919 9.936786 4.327611 5.672890 19 C 6.522458 2.337718 2.341894 4.861371 4.316250 20 C 7.364117 4.107715 2.351661 4.142745 4.603024 21 C 5.811895 3.370234 5.780116 4.225229 1.342663 22 C 1.716631 5.994974 10.117897 5.054032 5.814669 23 C 7.468818 3.589692 1.338733 4.991711 4.858673 24 C 3.983092 7.625493 11.091185 5.126472 6.668172 25 C 7.006624 4.984422 6.182662 4.081035 2.085703 26 C 4.704258 8.717656 12.396083 6.497775 7.813969 27 C 4.970639 8.035704 11.016737 4.838652 6.747036 28 C 6.079014 9.990034 13.496606 7.422788 8.851634 29 C 6.288859 9.399091 12.236858 6.017854 7.922629 30 C 6.759248 10.295739 13.424263 7.216523 8.899683 31 C 8.193586 11.693852 14.689465 8.453639 10.158383 32 H 2.792965 2.401590 6.054448 3.302474 4.046994 33 H 3.273587 3.866412 7.412089 2.532078 2.078934 34 H 3.202717 2.278868 6.433626 3.348192 2.061039 35 H 4.393914 4.992180 6.928194 2.493527 5.182748 36 H 4.823874 3.995516 5.445681 3.096353 5.134415 37 H 3.897775 4.705704 7.069293 3.826824 5.915892 38 H 5.159171 4.537866 6.335793 0.973314 2.545032 39 H 6.413264 4.488339 4.495963 2.343809 3.920364 40 H 6.938214 2.580905 2.606824 5.831277 4.982462 41 H 8.317700 5.190562 2.588422 4.773133 5.436788 42 H 5.664519 2.947038 5.833214 4.871214 2.129316 43 H 2.453621 6.799784 11.076211 6.086083 6.611318 44 H 7.964715 5.984450 6.602667 4.685083 3.126301 45 H 4.431722 8.694225 12.634078 6.992563 8.052386 46 H 4.896090 7.407120 10.087671 3.903088 6.069590 47 H 6.783206 10.854675 14.494428 8.465184 9.768478 48 H 7.114293 9.875440 12.356072 6.181043 8.233151 6 7 8 9 10 6 N 0.000000 7 N 5.211362 0.000000 8 N 7.032121 2.254766 0.000000 9 N 7.611786 10.909931 12.994686 0.000000 10 C 3.206300 2.970335 4.411741 10.354414 0.000000 11 C 2.485792 4.469623 5.834362 10.038905 1.556020 12 C 3.569617 2.425817 3.601298 10.417271 1.547616 13 C 4.644196 3.297473 4.152084 11.783091 1.531792 14 C 2.988892 5.398616 6.897492 10.051924 2.545153 15 C 1.294736 4.942751 6.468683 8.866129 2.533136 16 C 5.509404 4.079385 4.235495 12.894412 2.562495 17 C 5.449703 3.632888 4.538373 12.151715 2.550087 18 C 1.380111 6.081582 7.829428 6.863227 4.398319 19 C 6.835821 4.972458 4.698258 14.187187 3.855101 20 C 6.786872 4.601718 4.974704 13.504412 3.841204 21 C 6.081960 2.198728 1.320988 12.464848 3.526197 22 C 2.314736 6.482306 7.928149 7.765656 4.756342 23 C 7.360123 5.166162 5.029352 14.438141 4.321743 24 C 2.458445 6.847499 8.758316 5.388424 5.515259 25 C 6.517979 1.322219 1.354964 12.058072 4.072349 26 C 3.737965 8.048211 9.870948 4.831482 6.806452 27 C 2.836438 6.656844 8.750877 4.834594 5.567908 28 C 4.875024 8.932261 10.843857 3.508590 7.908196 29 C 4.220695 7.697735 9.832015 3.510863 6.867067 30 C 5.067750 8.775467 10.825974 2.596139 7.934316 31 C 6.472118 9.930769 12.006493 1.157669 9.263270 32 H 3.327954 4.937478 5.916184 10.937838 2.141695 33 H 3.006631 2.718009 4.206277 9.437472 2.157371 34 H 3.968856 3.301615 3.915587 11.020603 2.200223 35 H 2.738882 5.326803 7.090407 9.250157 2.805871 36 H 4.027117 5.484644 6.790696 11.007738 2.764785 37 H 3.218307 6.406452 7.850849 10.086372 3.493766 38 H 3.785556 2.055464 4.155973 9.702703 1.936246 39 H 5.210513 3.593761 4.924519 11.437622 2.719634 40 H 7.578343 5.772817 5.174538 15.036459 4.716228 41 H 7.525334 5.220777 5.624862 13.908705 4.717055 42 H 6.379155 3.226007 2.153013 13.021695 3.915118 43 H 3.356992 7.311629 8.653123 7.729691 5.766926 44 H 7.254211 2.101743 2.149516 12.306739 4.910963 45 H 4.091061 8.448397 10.112667 5.636370 7.096229 46 H 2.459819 5.886433 8.044106 5.656347 4.777959 47 H 5.841157 9.892594 11.741677 3.485041 8.892227 48 H 4.856317 7.839505 10.037691 3.488543 7.198544 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.520147 2.530772 0.000000 14 C 1.530712 3.899731 3.067877 0.000000 15 C 1.507000 2.880601 3.858294 2.488057 0.000000 16 C 3.171153 3.063881 1.393137 3.862087 4.489594 17 C 3.541831 3.664424 1.395374 3.579460 4.885338 18 C 3.669521 4.401317 5.874565 4.267576 2.215930 19 C 4.443010 4.373042 2.449221 4.875361 5.824117 20 C 4.716475 4.819924 2.436295 4.643724 6.140178 21 C 4.798375 2.529223 3.431133 6.005644 5.384894 22 C 3.914233 4.489521 6.154879 4.777212 2.435002 23 C 5.055380 5.077855 2.789955 5.175316 6.508708 24 C 4.935922 5.541244 7.011191 5.306460 3.583364 25 C 5.598092 3.471687 4.012693 6.513689 6.175160 26 C 6.157305 6.691334 8.309946 6.564028 4.720302 27 C 5.214376 5.781169 7.009822 5.352852 4.120699 28 C 7.350020 7.825144 9.412324 7.635585 5.969986 29 C 6.577150 7.060213 8.282481 6.618589 5.506434 30 C 7.530226 7.985793 9.400384 7.659248 6.298244 31 C 8.913890 9.321928 10.708108 8.970788 7.718633 32 H 1.095457 2.815535 2.635408 2.162198 2.118033 33 H 2.857977 1.092924 3.454282 4.178274 2.633903 34 H 2.720691 1.090068 2.898625 4.205040 3.016443 35 H 2.157267 4.159259 3.523902 1.090367 2.728086 36 H 2.170213 4.240110 2.699398 1.092444 3.442295 37 H 2.162994 4.697446 4.014482 1.092070 2.724594 38 H 3.225021 2.441781 2.696413 3.756594 3.745565 39 H 3.721947 3.918530 2.131387 3.557862 4.902471 40 H 5.163727 5.044113 3.425803 5.672494 6.474785 41 H 5.596226 5.740714 3.423493 5.335266 6.995291 42 H 4.941006 2.862623 3.748364 6.233736 5.516637 43 H 4.949710 5.347623 7.150856 5.826796 3.494843 44 H 6.458148 4.454630 4.800853 7.240420 7.034927 45 H 6.334791 6.869867 8.579356 6.859823 4.840810 46 H 4.563547 5.165267 6.153893 4.606368 3.714936 47 H 8.289755 8.737510 10.402335 8.606005 6.867317 48 H 7.047334 7.493610 8.531943 6.957928 6.143647 16 17 18 19 20 16 C 0.000000 17 C 2.372509 0.000000 18 C 6.624674 6.765911 0.000000 19 C 1.383679 2.788888 7.982647 0.000000 20 C 2.755001 1.391780 8.104499 2.427049 0.000000 21 C 3.394225 4.194271 6.844263 4.124545 4.814728 22 C 6.639520 7.242988 1.368135 7.994122 8.514851 23 C 2.362897 2.386769 8.612784 1.386828 1.385519 24 C 7.899021 7.742733 1.474997 9.247863 9.114197 25 C 4.528174 4.168838 7.365079 5.128202 4.802694 26 C 9.115288 9.103994 2.508717 10.477758 10.470994 27 C 8.081756 7.508039 2.482245 9.380751 8.882154 28 C 10.308664 10.095925 3.779164 11.663111 11.475012 29 C 9.403870 8.678174 3.761680 10.684829 10.040179 30 C 10.438314 9.906257 4.267111 11.757585 11.280653 31 C 11.791591 11.131289 5.705564 13.095676 12.494743 32 H 2.764316 3.830818 4.316203 3.979623 4.793952 33 H 4.122095 4.471931 3.631319 5.449229 5.723998 34 H 2.942783 4.213632 4.647785 4.232464 5.214270 35 H 4.574171 3.785226 4.058054 5.594592 4.950712 36 H 3.412734 2.945551 5.332127 4.188317 3.798713 37 H 4.592538 4.580934 4.295671 5.549212 5.534577 38 H 3.968904 2.871598 4.903346 5.022310 4.185197 39 H 3.353058 1.083707 6.545448 3.872536 2.150267 40 H 2.153763 3.871430 8.645886 1.082584 3.412059 41 H 3.837980 2.167716 8.870406 3.398932 1.083163 42 H 3.323679 4.697259 7.066444 3.988189 5.208705 43 H 7.553580 8.277562 2.212169 8.899183 9.537432 44 H 5.403238 4.690022 8.108982 5.875552 5.207926 45 H 9.241369 9.497431 2.735819 10.606227 10.838431 46 H 7.308596 6.539438 2.667711 8.563403 7.903305 47 H 11.247044 11.130838 4.656910 12.610058 12.508355 48 H 9.741746 8.760668 4.632126 10.967632 10.088645 21 22 23 24 25 21 C 0.000000 22 C 6.815795 0.000000 23 C 4.761156 8.816792 0.000000 24 C 7.899799 2.538234 9.763579 0.000000 25 C 2.088742 7.687448 5.226441 8.132888 0.000000 26 C 8.986293 3.027922 11.067652 1.400659 9.300221 27 C 8.053572 3.765357 9.705730 1.400364 7.936647 28 C 10.055315 4.409361 12.168751 2.421321 10.165493 29 C 9.228860 4.947481 10.939797 2.420651 8.930571 30 C 10.164852 5.206673 12.111226 2.792287 9.997499 31 C 11.423420 6.621087 13.388028 4.230757 11.111294 32 H 4.774595 4.233494 4.826507 5.696577 5.926839 33 H 3.249580 3.803286 6.104405 4.653211 3.886642 34 H 2.645776 4.415769 5.193420 5.933360 4.133650 35 H 6.317293 4.858911 5.719944 4.845771 6.504510 36 H 5.991271 5.799867 4.319950 6.366885 6.457657 37 H 6.878820 4.685045 5.937902 5.334526 7.534536 38 H 3.771338 5.612662 5.073487 5.599597 3.254726 39 H 4.691723 7.213653 3.374171 7.351170 4.259217 40 H 4.572240 8.508589 2.162196 9.974996 5.821814 41 H 5.655209 9.384909 2.140174 9.782502 5.323436 42 H 1.081189 6.835747 4.881568 8.237319 3.149678 43 H 7.533449 1.079745 9.785786 2.942359 8.471391 44 H 3.132628 8.539874 5.761269 8.747886 1.080320 45 H 9.139402 2.733621 11.313700 2.160872 9.675827 46 H 7.403823 4.024490 8.791818 2.144882 7.171174 47 H 10.933340 5.075966 13.164917 3.406405 11.105258 48 H 9.553204 5.889445 11.091184 3.405835 9.027934 26 27 28 29 30 26 C 0.000000 27 C 2.415833 0.000000 28 C 1.385757 2.790913 0.000000 29 C 2.788943 1.386842 2.426440 0.000000 30 C 2.407728 2.408961 1.399761 1.398837 0.000000 31 C 3.722278 3.724460 2.455772 2.456711 1.438471 32 H 6.808221 6.144790 8.076361 7.523578 8.388926 33 H 5.760712 4.916516 6.853043 6.158336 7.023695 34 H 6.968283 6.392008 8.196193 7.711143 8.523263 35 H 6.165213 4.640565 7.102985 5.822671 6.956263 36 H 7.644214 6.332220 8.697809 7.565431 8.663474 37 H 6.465522 5.534009 7.557615 6.774069 7.692147 38 H 6.940258 5.230992 7.796385 6.316591 7.525154 39 H 8.742091 6.937556 9.626072 8.015701 9.303537 40 H 11.146671 10.214858 12.380496 11.545771 12.563356 41 H 11.163454 9.421081 12.094255 10.500476 11.793075 42 H 9.254158 8.553852 10.403731 9.784630 10.644499 43 H 2.922225 4.302734 4.253131 5.301959 5.281279 44 H 9.921295 8.407386 10.685042 9.291183 10.396568 45 H 1.084816 3.403073 2.134961 3.873619 3.386932 46 H 3.392888 1.083784 3.874585 2.151079 3.396855 47 H 2.150351 3.875042 1.084176 3.406576 2.154872 48 H 3.873160 2.151001 3.406459 1.084254 2.153557 31 32 33 34 35 31 C 0.000000 32 H 9.798047 0.000000 33 H 8.347500 3.339691 0.000000 34 H 9.900634 2.572335 1.783383 0.000000 35 H 8.204761 3.061760 4.242572 4.689505 0.000000 36 H 9.946683 2.508565 4.738216 4.531299 1.778366 37 H 9.004738 2.491243 4.902384 4.834645 1.775075 38 H 8.703083 4.038084 2.550439 3.500389 3.436905 39 H 10.459861 4.280696 4.511628 4.671288 3.440877 40 H 13.927943 4.518801 6.127657 4.698604 6.483946 41 H 12.943353 5.766252 6.579890 6.222749 5.500076 42 H 11.950304 4.682276 3.642594 2.538660 6.703712 43 H 6.624218 5.171121 4.620040 5.177817 5.921412 44 H 11.421298 6.866669 4.775371 5.185250 7.119353 45 H 4.588587 6.831519 5.976956 6.979500 6.621807 46 H 4.604858 5.577441 4.404651 5.886944 3.797909 47 H 2.671639 8.955021 7.753471 9.040452 8.118435 48 H 2.672680 8.057971 6.639334 8.248808 6.051517 36 37 38 39 40 36 H 0.000000 37 H 1.774869 0.000000 38 H 3.948725 4.793040 0.000000 39 H 3.058769 4.609899 2.411964 0.000000 40 H 5.016046 6.225154 5.996016 4.955051 0.000000 41 H 4.446619 6.218468 4.747806 2.505844 4.295396 42 H 6.215920 6.996241 4.581223 5.351746 4.198547 43 H 6.845644 5.663601 6.590109 8.268608 9.346888 44 H 7.141969 8.295112 3.773544 4.623798 6.597387 45 H 7.947492 6.665395 7.467009 9.247499 11.187238 46 H 5.510104 4.939841 4.303806 5.912723 9.449174 47 H 9.680364 8.464543 8.833174 10.686839 13.290423 48 H 7.817839 7.196922 6.404298 7.992919 11.885277 41 42 43 44 45 41 H 0.000000 42 H 6.134797 0.000000 43 H 10.426538 7.484765 0.000000 44 H 5.530665 4.165524 9.326959 0.000000 45 H 11.601822 9.284842 2.276219 10.376240 0.000000 46 H 8.397204 7.971474 4.767674 7.611179 4.292852 47 H 13.148256 11.235103 4.712823 11.634853 2.464354 48 H 10.444873 10.200325 6.321441 9.273123 4.957799 46 47 48 46 H 0.000000 47 H 4.958737 0.000000 48 H 2.489019 4.298004 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891294 0.0619981 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3421826150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000039 0.000032 -0.000203 Rot= 1.000000 -0.000011 0.000005 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 4.44D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3390 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3686 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352041 A.U. after 7 cycles NFock= 7 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 0.000004295 0.000007196 0.000005650 2 9 0.000006916 -0.000003270 -0.000014043 3 9 -0.000007162 -0.000002536 -0.000003108 4 8 0.000032153 -0.000015952 -0.000005107 5 7 -0.000006602 -0.000007623 -0.000023876 6 7 0.000012211 0.000006245 -0.000020885 7 7 0.000010303 0.000005429 0.000026667 8 7 -0.000041099 0.000018300 -0.000000188 9 7 0.000008767 0.000010374 -0.000007310 10 6 -0.000003521 -0.000001530 -0.000002583 11 6 -0.000009259 0.000000831 -0.000010878 12 6 0.000009282 -0.000015080 0.000012745 13 6 0.000000129 -0.000000007 0.000008175 14 6 -0.000001392 0.000005839 -0.000000480 15 6 -0.000005915 0.000000073 0.000009500 16 6 -0.000000443 -0.000000565 0.000008249 17 6 0.000002433 -0.000004315 -0.000001801 18 6 -0.000006329 -0.000003693 -0.000003509 19 6 0.000005046 -0.000002329 0.000004176 20 6 -0.000002029 0.000004778 -0.000002109 21 6 0.000028667 0.000022097 -0.000000145 22 6 -0.000003813 -0.000010328 -0.000002639 23 6 0.000007530 0.000006127 -0.000001537 24 6 -0.000008107 0.000006837 -0.000001295 25 6 -0.000004409 -0.000017980 0.000024422 26 6 -0.000000091 -0.000006732 0.000010558 27 6 -0.000000406 -0.000002671 -0.000000503 28 6 0.000015102 0.000001039 0.000003754 29 6 -0.000002408 0.000005868 -0.000010446 30 6 -0.000003539 0.000005503 -0.000002493 31 6 -0.000012531 -0.000012647 0.000016604 32 1 -0.000006440 0.000002455 -0.000004223 33 1 -0.000001376 -0.000004933 0.000007013 34 1 -0.000002360 -0.000002456 0.000000398 35 1 0.000001080 0.000001623 -0.000006703 36 1 0.000004341 0.000001773 -0.000000258 37 1 0.000001297 0.000001749 -0.000003371 38 1 -0.000014691 0.000000238 -0.000004776 39 1 -0.000005202 0.000001739 -0.000001782 40 1 -0.000001812 -0.000001623 -0.000001199 41 1 0.000001073 0.000003455 -0.000002036 42 1 0.000002096 -0.000000369 -0.000002739 43 1 -0.000002920 -0.000005833 0.000001464 44 1 0.000000144 -0.000002114 0.000007125 45 1 0.000001952 0.000000793 -0.000006652 46 1 0.000003072 0.000003314 -0.000000211 47 1 -0.000001904 -0.000001541 0.000000482 48 1 -0.000002129 0.000002455 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041099 RMS 0.000009068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036070 RMS 0.000007403 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= -8.23D-08 DEPred=-1.17D-07 R= 7.04D-01 Trust test= 7.04D-01 RLast= 4.53D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00343 0.00457 0.00613 0.00758 0.00850 Eigenvalues --- 0.00970 0.01096 0.01271 0.01450 0.01510 Eigenvalues --- 0.01576 0.01619 0.01701 0.01730 0.01796 Eigenvalues --- 0.02012 0.02093 0.02103 0.02149 0.02155 Eigenvalues --- 0.02169 0.02184 0.02185 0.02193 0.02200 Eigenvalues --- 0.02209 0.02215 0.02236 0.02241 0.02272 Eigenvalues --- 0.02276 0.02287 0.02382 0.02405 0.02496 Eigenvalues --- 0.02559 0.02586 0.02831 0.03961 0.04876 Eigenvalues --- 0.05117 0.05463 0.05648 0.05739 0.05830 Eigenvalues --- 0.06399 0.06550 0.07624 0.09208 0.12516 Eigenvalues --- 0.14623 0.15817 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16017 0.16035 0.16168 0.16782 Eigenvalues --- 0.17436 0.19120 0.20336 0.21871 0.22219 Eigenvalues --- 0.22497 0.22956 0.23258 0.23602 0.23977 Eigenvalues --- 0.24200 0.24589 0.24608 0.24909 0.24979 Eigenvalues --- 0.25000 0.25005 0.25092 0.25365 0.26824 Eigenvalues --- 0.27866 0.28877 0.29165 0.29373 0.29796 Eigenvalues --- 0.31419 0.32541 0.33317 0.33820 0.34390 Eigenvalues --- 0.34479 0.34572 0.34574 0.34855 0.35229 Eigenvalues --- 0.35418 0.35453 0.35482 0.35504 0.35526 Eigenvalues --- 0.35608 0.35694 0.35894 0.36032 0.36156 Eigenvalues --- 0.36584 0.39580 0.39940 0.41886 0.42475 Eigenvalues --- 0.42967 0.43595 0.44997 0.45557 0.45765 Eigenvalues --- 0.46629 0.46887 0.47246 0.47409 0.47587 Eigenvalues --- 0.47909 0.48135 0.49309 0.49563 0.52675 Eigenvalues --- 0.52819 0.53658 0.54927 0.56633 0.60926 Eigenvalues --- 0.62308 0.65691 1.29524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.17209000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05115 0.25847 -0.15089 -0.05409 -0.04534 RFO-DIIS coefs: -0.01006 -0.01851 -0.03073 Iteration 1 RMS(Cart)= 0.00050732 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00010 0.00007 -0.00003 3.30030 R2 3.24396 -0.00001 0.00001 -0.00002 -0.00000 3.24396 R3 2.55651 -0.00001 -0.00003 0.00001 -0.00002 2.55649 R4 2.52984 0.00001 0.00003 -0.00003 0.00001 2.52985 R5 2.65638 0.00001 0.00008 -0.00005 0.00003 2.65641 R6 1.83930 0.00000 0.00001 0.00000 0.00001 1.83931 R7 2.54869 -0.00003 0.00004 -0.00006 -0.00002 2.54866 R8 2.73981 0.00002 0.00005 -0.00001 0.00004 2.73985 R9 2.53727 0.00001 -0.00005 0.00006 0.00000 2.53727 R10 2.44670 0.00001 0.00002 0.00000 0.00002 2.44672 R11 2.60803 -0.00000 -0.00003 0.00002 -0.00001 2.60802 R12 2.49863 0.00001 0.00000 0.00001 0.00001 2.49864 R13 2.49631 0.00001 0.00005 -0.00004 0.00001 2.49632 R14 2.56051 -0.00001 -0.00002 0.00001 -0.00001 2.56050 R15 2.18768 0.00001 -0.00001 0.00001 0.00001 2.18768 R16 2.94045 -0.00003 -0.00001 -0.00003 -0.00004 2.94041 R17 2.92457 0.00002 0.00001 0.00006 0.00007 2.92464 R18 2.89467 -0.00001 -0.00008 0.00008 0.00001 2.89467 R19 2.89263 -0.00000 0.00001 -0.00001 0.00000 2.89263 R20 2.84782 -0.00000 0.00002 -0.00001 0.00001 2.84783 R21 2.07011 0.00000 0.00003 -0.00004 -0.00001 2.07011 R22 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R23 2.05993 0.00000 0.00002 -0.00002 -0.00000 2.05993 R24 2.63265 -0.00001 -0.00001 0.00003 0.00002 2.63267 R25 2.63688 0.00000 -0.00005 0.00004 -0.00000 2.63687 R26 2.06050 0.00000 -0.00001 0.00001 0.00000 2.06050 R27 2.06442 -0.00000 0.00001 -0.00002 -0.00001 2.06441 R28 2.06371 -0.00000 0.00000 -0.00001 -0.00001 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00002 -0.00002 2.61475 R30 2.63008 0.00000 0.00003 -0.00002 0.00001 2.63010 R31 2.04791 -0.00000 0.00001 -0.00001 -0.00000 2.04791 R32 2.58540 0.00000 0.00001 -0.00000 0.00001 2.58541 R33 2.78734 -0.00000 0.00000 0.00001 0.00001 2.78735 R34 2.62073 0.00001 0.00000 0.00002 0.00002 2.62075 R35 2.04579 0.00000 -0.00001 0.00001 0.00001 2.04579 R36 2.61825 0.00000 -0.00002 0.00001 -0.00001 2.61824 R37 2.04688 0.00000 -0.00001 0.00001 0.00001 2.04689 R38 2.04315 -0.00001 0.00001 -0.00002 -0.00001 2.04314 R39 2.04042 0.00000 -0.00001 0.00001 0.00000 2.04043 R40 2.64686 0.00001 -0.00001 0.00003 0.00002 2.64688 R41 2.64630 0.00000 -0.00003 0.00006 0.00003 2.64633 R42 2.04151 -0.00000 0.00001 -0.00002 -0.00000 2.04150 R43 2.61870 0.00000 -0.00000 -0.00001 -0.00001 2.61869 R44 2.05001 -0.00001 0.00001 -0.00002 -0.00001 2.05000 R45 2.62075 -0.00000 0.00002 -0.00003 -0.00001 2.62074 R46 2.04805 -0.00000 0.00001 -0.00002 -0.00001 2.04804 R47 2.64517 0.00000 -0.00001 0.00004 0.00003 2.64519 R48 2.04880 -0.00000 -0.00000 0.00000 0.00000 2.04880 R49 2.64342 0.00001 -0.00002 0.00003 0.00001 2.64343 R50 2.04894 -0.00000 -0.00000 0.00001 0.00000 2.04895 R51 2.71832 -0.00001 0.00002 -0.00004 -0.00002 2.71829 A1 1.55950 -0.00000 0.00003 -0.00003 0.00001 1.55951 A2 1.87734 -0.00001 0.00001 -0.00011 -0.00010 1.87724 A3 2.09679 0.00002 0.00006 0.00001 0.00007 2.09686 A4 1.91222 -0.00001 -0.00001 0.00001 -0.00001 1.91221 A5 2.26544 -0.00000 -0.00006 0.00002 -0.00004 2.26541 A6 1.95192 -0.00001 0.00001 -0.00003 -0.00002 1.95190 A7 1.79210 0.00000 0.00008 -0.00010 -0.00002 1.79208 A8 1.79099 -0.00003 0.00011 -0.00017 -0.00006 1.79094 A9 1.87128 -0.00001 0.00010 -0.00017 -0.00007 1.87121 A10 1.90135 0.00001 0.00001 0.00003 0.00004 1.90139 A11 1.93018 0.00000 0.00002 0.00007 0.00009 1.93027 A12 1.92153 -0.00001 -0.00001 -0.00006 -0.00007 1.92147 A13 1.90942 -0.00000 -0.00005 0.00000 -0.00005 1.90938 A14 1.92924 0.00000 -0.00007 0.00012 0.00005 1.92929 A15 1.93875 0.00001 0.00006 -0.00004 0.00002 1.93877 A16 1.94735 -0.00001 0.00003 -0.00007 -0.00004 1.94731 A17 1.85798 -0.00000 -0.00002 -0.00002 -0.00004 1.85794 A18 1.91949 0.00000 0.00002 -0.00001 0.00001 1.91950 A19 1.91510 0.00000 -0.00005 0.00009 0.00004 1.91513 A20 1.88327 0.00000 -0.00005 0.00006 0.00002 1.88329 A21 1.92856 0.00004 0.00001 0.00007 0.00008 1.92864 A22 1.90029 -0.00001 0.00006 -0.00001 0.00004 1.90033 A23 1.87858 -0.00001 -0.00006 -0.00002 -0.00008 1.87850 A24 1.89096 -0.00001 -0.00004 0.00003 -0.00001 1.89094 A25 1.95275 -0.00001 0.00003 -0.00004 -0.00001 1.95274 A26 1.91218 0.00000 0.00001 -0.00004 -0.00002 1.91216 A27 2.13414 -0.00002 -0.00013 0.00004 -0.00008 2.13405 A28 2.11397 0.00002 0.00008 -0.00001 0.00007 2.11404 A29 2.03507 0.00000 0.00005 -0.00004 0.00001 2.03508 A30 1.91354 0.00000 -0.00001 0.00003 0.00002 1.91356 A31 1.92925 -0.00000 0.00002 -0.00002 -0.00000 1.92925 A32 1.91966 -0.00000 0.00001 -0.00002 -0.00001 1.91965 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89976 -0.00000 -0.00001 0.00001 -0.00000 1.89976 A35 1.89678 0.00000 -0.00001 0.00001 -0.00000 1.89678 A36 1.98865 0.00001 -0.00001 0.00002 0.00001 1.98866 A37 2.11491 -0.00001 0.00002 0.00001 0.00003 2.11494 A38 2.17963 -0.00000 -0.00000 -0.00004 -0.00004 2.17958 A39 2.07469 -0.00001 -0.00006 0.00003 -0.00003 2.07466 A40 2.04819 0.00001 0.00009 -0.00005 0.00003 2.04823 A41 2.16028 0.00000 -0.00002 0.00002 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00002 0.00002 -0.00001 2.12722 A43 2.06004 0.00001 0.00004 -0.00001 0.00003 2.06007 A44 2.09588 -0.00000 -0.00002 -0.00001 -0.00003 2.09586 A45 2.00291 0.00001 0.00001 0.00001 0.00001 2.00292 A46 2.07408 -0.00000 -0.00000 0.00002 0.00002 2.07410 A47 2.20615 -0.00000 -0.00000 -0.00003 -0.00003 2.20612 A48 2.04294 -0.00000 -0.00001 0.00001 -0.00001 2.04293 A49 2.11541 0.00000 0.00000 0.00002 0.00002 2.11543 A50 2.12484 0.00000 0.00001 -0.00003 -0.00002 2.12482 A51 2.06813 -0.00000 -0.00002 0.00001 -0.00001 2.06812 A52 2.12577 -0.00000 -0.00002 0.00001 -0.00001 2.12577 A53 2.08928 0.00000 0.00003 -0.00002 0.00001 2.08930 A54 1.92657 0.00003 -0.00005 0.00010 0.00004 1.92661 A55 2.13897 -0.00001 0.00007 -0.00006 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0.00012 3.13133 D26 0.01699 -0.00001 -0.00002 -0.00021 -0.00023 0.01676 D27 -3.13042 -0.00000 -0.00002 -0.00003 -0.00006 -3.13048 D28 -0.00741 0.00000 0.00001 0.00003 0.00004 -0.00737 D29 3.13981 0.00000 0.00002 0.00006 0.00008 3.13989 D30 -0.90966 0.00000 0.00009 0.00007 0.00016 -0.90950 D31 1.23897 0.00001 0.00018 -0.00003 0.00015 1.23912 D32 -2.99376 0.00000 0.00013 -0.00000 0.00013 -2.99363 D33 -2.97563 -0.00000 0.00003 0.00016 0.00019 -2.97544 D34 -0.82701 -0.00000 0.00012 0.00007 0.00018 -0.82682 D35 1.22345 -0.00000 0.00007 0.00009 0.00016 1.22361 D36 1.18416 0.00000 0.00015 0.00005 0.00020 1.18435 D37 -2.95041 0.00001 0.00024 -0.00005 0.00019 -2.95021 D38 -0.89995 0.00000 0.00019 -0.00002 0.00017 -0.89978 D39 1.29210 0.00001 0.00001 0.00016 0.00018 1.29227 D40 -0.78837 0.00000 -0.00003 0.00012 0.00009 -0.78828 D41 -2.89818 0.00001 -0.00004 0.00017 0.00013 -2.89805 D42 -2.94370 0.00000 0.00013 -0.00006 0.00008 -2.94363 D43 1.25902 -0.00000 0.00009 -0.00010 -0.00001 1.25900 D44 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D62 -1.03511 -0.00000 -0.00009 0.00000 -0.00009 -1.03521 D63 1.86325 -0.00001 -0.00030 -0.00011 -0.00040 1.86284 D64 -1.27640 -0.00001 -0.00036 0.00002 -0.00034 -1.27674 D65 -2.26038 -0.00000 -0.00019 -0.00022 -0.00040 -2.26078 D66 0.88316 -0.00000 -0.00025 -0.00009 -0.00034 0.88282 D67 -0.17189 0.00000 -0.00026 -0.00008 -0.00034 -0.17224 D68 2.97165 0.00000 -0.00033 0.00005 -0.00028 2.97136 D69 0.00879 -0.00000 -0.00000 -0.00000 -0.00001 0.00879 D70 -3.14101 0.00000 0.00003 -0.00000 0.00003 -3.14098 D71 -3.13601 -0.00000 -0.00006 -0.00002 -0.00008 -3.13608 D72 -0.00263 -0.00000 -0.00002 -0.00002 -0.00004 -0.00267 D73 3.13851 -0.00000 -0.00005 0.00004 -0.00001 3.13849 D74 0.00631 -0.00000 -0.00004 0.00000 -0.00003 0.00628 D75 0.00008 0.00000 -0.00000 0.00005 0.00005 0.00013 D76 -3.13211 0.00000 0.00002 0.00001 0.00003 -3.13208 D77 3.13658 0.00000 0.00006 -0.00002 0.00004 3.13662 D78 -0.00291 0.00000 0.00004 -0.00001 0.00003 -0.00288 D79 0.00309 -0.00000 0.00002 -0.00003 -0.00000 0.00309 D80 -3.13641 -0.00000 0.00000 -0.00001 -0.00001 -3.13641 D81 0.00181 -0.00000 0.00002 -0.00005 -0.00003 0.00178 D82 -3.14009 -0.00000 -0.00001 0.00000 -0.00001 -3.14010 D83 3.13382 -0.00000 -0.00000 -0.00001 -0.00001 3.13381 D84 -0.00809 0.00000 -0.00003 0.00004 0.00002 -0.00807 D85 0.00609 -0.00000 -0.00010 0.00000 -0.00010 0.00599 D86 -3.12524 -0.00000 -0.00005 0.00001 -0.00004 -3.12528 D87 3.13821 -0.00000 0.00001 -0.00007 -0.00006 3.13815 D88 0.00689 -0.00000 0.00006 -0.00007 -0.00001 0.00688 D89 -2.95211 -0.00000 -0.00005 -0.00011 -0.00016 -2.95227 D90 0.18990 -0.00000 -0.00002 -0.00017 -0.00019 0.18972 D91 0.19929 -0.00000 -0.00016 -0.00003 -0.00019 0.19910 D92 -2.94187 -0.00000 -0.00013 -0.00009 -0.00022 -2.94209 D93 3.14057 -0.00000 0.00003 -0.00006 -0.00003 3.14055 D94 -0.00101 0.00000 -0.00001 0.00003 0.00002 -0.00098 D95 -0.00313 -0.00000 0.00005 -0.00008 -0.00002 -0.00315 D96 3.13847 0.00000 0.00001 0.00002 0.00003 3.13850 D97 3.14027 0.00000 -0.00005 0.00010 0.00005 3.14031 D98 -0.00133 0.00000 -0.00001 0.00001 -0.00001 -0.00134 D99 -0.00102 0.00000 -0.00003 0.00005 0.00002 -0.00100 D100 3.14056 -0.00000 0.00001 -0.00005 -0.00003 3.14053 D101 -3.13231 -0.00000 0.00001 -0.00005 -0.00003 -3.13234 D102 0.02382 -0.00000 0.00001 -0.00006 -0.00005 0.02378 D103 0.00886 0.00000 -0.00002 0.00001 -0.00000 0.00886 D104 -3.11819 0.00000 -0.00002 -0.00000 -0.00002 -3.11821 D105 3.13389 0.00000 -0.00001 0.00005 0.00003 3.13392 D106 -0.00551 0.00000 -0.00001 0.00005 0.00004 -0.00547 D107 -0.00729 -0.00000 0.00001 -0.00001 0.00000 -0.00728 D108 3.13650 -0.00000 0.00002 -0.00000 0.00001 3.13651 D109 -0.00448 -0.00000 0.00001 -0.00001 0.00000 -0.00448 D110 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12274 -0.00000 0.00001 0.00001 0.00002 3.12275 D112 -0.01184 0.00000 0.00000 0.00002 0.00002 -0.01182 D113 0.00138 0.00000 -0.00000 0.00000 -0.00000 0.00138 D114 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D115 3.14074 0.00000 -0.00001 -0.00000 -0.00001 3.14073 D116 0.00055 -0.00000 -0.00000 -0.00001 -0.00001 0.00054 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.13973 0.00000 -0.00001 0.00001 0.00001 -3.13972 D119 3.13309 -0.00000 0.00001 -0.00001 0.00000 3.13309 D120 -0.00510 0.00000 0.00000 0.00001 0.00001 -0.00509 D121 0.00309 -0.00000 -0.00000 0.00000 -0.00000 0.00308 D122 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D123 -3.13989 0.00000 -0.00001 0.00001 -0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00001 -0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002014 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-4.549630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744546 -1.571655 2.611322 2 9 0 -3.549487 -0.897196 1.751168 3 9 0 -6.947405 -0.978292 -1.464530 4 8 0 -0.786378 0.288138 -1.238388 5 7 0 -2.180238 2.002302 0.773324 6 7 0 1.563181 -1.046935 0.241479 7 7 0 -1.973556 2.736840 -0.338753 8 7 0 -3.798805 3.473220 0.761405 9 7 0 8.677867 0.816805 -1.719632 10 6 0 -1.504047 -0.188624 -0.127681 11 6 0 -0.870801 -1.550293 0.279729 12 6 0 -1.369736 0.828152 1.031349 13 6 0 -2.977531 -0.400500 -0.488719 14 6 0 -0.778455 -2.495700 -0.920587 15 6 0 0.492137 -1.365366 0.895574 16 6 0 -3.933662 -0.749767 0.462431 17 6 0 -3.426662 -0.254387 -1.801730 18 6 0 2.659877 -0.941256 1.072612 19 6 0 -5.271484 -0.949354 0.170991 20 6 0 -4.760928 -0.446655 -2.147905 21 6 0 -3.278519 2.444555 1.406523 22 6 0 2.403307 -1.186909 2.393835 23 6 0 -5.659504 -0.790655 -1.150971 24 6 0 3.963314 -0.574817 0.487451 25 6 0 -2.967635 3.607815 -0.300174 26 6 0 5.148942 -0.668711 1.227278 27 6 0 4.018464 -0.122423 -0.836692 28 6 0 6.363535 -0.309793 0.664921 29 6 0 5.229291 0.237429 -1.409160 30 6 0 6.405711 0.146098 -0.657862 31 6 0 7.664539 0.517581 -1.246518 32 1 0 -1.528645 -1.982856 1.041403 33 1 0 -0.322003 1.130603 1.103883 34 1 0 -1.694216 0.405463 1.982290 35 1 0 -0.108995 -2.072300 -1.669895 36 1 0 -1.764376 -2.646795 -1.366175 37 1 0 -0.385782 -3.464176 -0.603615 38 1 0 -1.009975 1.228743 -1.350718 39 1 0 -2.700558 0.008172 -2.562161 40 1 0 -5.980426 -1.215559 0.944639 41 1 0 -5.107857 -0.334207 -3.167829 42 1 0 -3.645789 1.993728 2.318019 43 1 0 3.081032 -1.155033 3.233791 44 1 0 -3.089442 4.364684 -1.061357 45 1 0 5.128804 -1.037560 2.247259 46 1 0 3.098401 -0.056425 -1.405641 47 1 0 7.280508 -0.385382 1.238410 48 1 0 5.271040 0.590069 -2.433618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725294 4.679010 0.000000 4 O 4.541236 4.239956 6.293904 0.000000 5 N 4.970489 3.352328 6.051265 2.988007 0.000000 6 N 2.561572 5.333006 8.680164 3.081047 4.857354 7 N 5.886778 4.478565 6.309418 2.866161 1.348695 8 N 7.036689 4.488020 5.889348 4.818572 2.187122 9 N 9.348769 12.825460 15.730116 9.491207 11.203511 10 C 3.804087 2.866351 5.660467 1.405710 2.463575 11 C 2.836570 3.125224 6.347814 2.385714 3.818270 12 C 3.567293 2.871633 6.372051 2.404917 1.449867 13 C 4.983545 2.364515 4.128674 2.416067 2.828760 14 C 3.955727 4.167986 6.376076 2.801930 5.006630 15 C 1.746442 4.157637 7.814518 2.987050 4.300897 16 C 5.213335 1.352837 3.584417 3.724974 3.277962 17 C 6.213630 3.612669 3.610176 2.753686 3.643778 18 C 2.536439 6.246485 9.936716 4.327679 5.672813 19 C 6.521893 2.337724 2.341896 4.861471 4.316350 20 C 7.363839 4.107718 2.351663 4.142969 4.603361 21 C 5.810898 3.370386 5.780965 4.225690 1.342665 22 C 1.716630 5.994389 10.117624 5.053998 5.814293 23 C 7.468378 3.589698 1.338737 4.991872 4.858890 24 C 3.983086 7.625161 11.091294 5.126674 6.668320 25 C 7.005999 4.984143 6.182772 4.081469 2.085682 26 C 4.704210 8.717186 12.396099 6.497930 7.813915 27 C 4.970675 8.035618 11.017121 4.839052 6.747630 28 C 6.078965 9.989643 13.496762 7.423029 8.851756 29 C 6.288879 9.399042 12.237359 6.018306 7.923328 30 C 6.759218 10.295526 13.424629 7.216879 8.900130 31 C 8.193543 11.693677 14.689931 8.454035 10.158927 32 H 2.793050 2.401296 6.054074 3.302396 4.046964 33 H 3.272934 3.866213 7.412162 2.532119 2.078982 34 H 3.201912 2.278676 6.433610 3.348238 2.060997 35 H 4.394087 4.992146 6.928411 2.493333 5.182831 36 H 4.824013 3.995691 5.445857 3.096230 5.134637 37 H 3.898089 4.705680 7.069349 3.826653 5.915946 38 H 5.159296 4.537667 6.335378 0.973320 2.545478 39 H 6.413230 4.488338 4.495955 2.344107 3.920809 40 H 6.937570 2.580951 2.606807 5.831367 4.982510 41 H 8.317481 5.190569 2.588437 4.773388 5.437179 42 H 5.663305 2.947547 5.834488 4.871683 2.129318 43 H 2.453611 6.799149 11.075875 6.086049 6.610871 44 H 7.964179 5.984088 6.602561 4.685474 3.126269 45 H 4.431650 8.693592 12.633911 6.992610 8.052039 46 H 4.896177 7.407209 10.088187 3.903615 6.070442 47 H 6.783135 10.854200 14.494513 8.465388 9.768472 48 H 7.114325 9.875529 12.356750 6.181590 8.234101 6 7 8 9 10 6 N 0.000000 7 N 5.211730 0.000000 8 N 7.032284 2.254803 0.000000 9 N 7.611717 10.910828 12.995362 0.000000 10 C 3.206378 2.970409 4.411972 10.354543 0.000000 11 C 2.485779 4.469686 5.834458 10.038807 1.555996 12 C 3.569573 2.425874 3.601337 10.417406 1.547651 13 C 4.644258 3.297478 4.152470 11.783263 1.531795 14 C 2.988741 5.398728 6.897798 10.051526 2.545148 15 C 1.294748 4.942803 6.468547 8.866078 2.533085 16 C 5.509303 4.079258 4.235704 12.894426 2.562449 17 C 5.449896 3.633078 4.539075 12.152111 2.550140 18 C 1.380106 6.081861 7.829369 6.863207 4.398342 19 C 6.835725 4.972342 4.698566 14.187253 3.855061 20 C 6.787035 4.601860 4.975458 13.504850 3.841245 21 C 6.081931 2.198714 1.320994 12.465054 3.526495 22 C 2.314745 6.482266 7.927662 7.765667 4.756262 23 C 7.360147 5.166152 5.029912 14.438404 4.321734 24 C 2.458462 6.848073 8.758547 5.388399 5.515393 25 C 6.518312 1.322225 1.354958 12.059118 4.072444 26 C 3.737986 8.048615 9.870907 4.831598 6.806516 27 C 2.836475 6.657900 8.751700 4.834436 5.568231 28 C 4.875047 8.932884 10.844061 3.508767 7.908334 29 C 4.220730 7.698950 9.833017 3.510662 6.867426 30 C 5.067765 8.776440 10.826644 2.596131 7.934570 31 C 6.472126 9.931869 12.007324 1.157672 9.263557 32 H 3.327945 4.937439 5.916146 10.937747 2.141642 33 H 3.006548 2.718239 4.206340 9.437603 2.157392 34 H 3.968693 3.301604 3.915481 11.020596 2.200245 35 H 2.738776 5.326946 7.090748 9.249775 2.805856 36 H 4.027001 5.484786 6.791177 11.007356 2.764823 37 H 3.218026 6.406542 7.851081 10.085733 3.493747 38 H 3.786150 2.055947 4.156478 9.703612 1.936196 39 H 5.210865 3.594121 4.925321 11.438194 2.719754 40 H 7.578184 5.772656 5.174717 15.036435 4.716189 41 H 7.525563 5.221000 5.625744 13.909288 4.717112 42 H 6.378951 3.225990 2.152988 13.021530 3.915503 43 H 3.357007 7.311539 8.652490 7.729755 5.766835 44 H 7.254647 2.101722 2.149503 12.308141 4.910992 45 H 4.091077 8.448495 10.112225 5.636554 7.096178 46 H 2.459881 5.887727 8.045243 5.656108 4.778408 47 H 5.841177 9.893099 11.741700 3.485380 8.892317 48 H 4.856351 7.840998 10.039064 3.488217 7.198993 11 12 13 14 15 11 C 0.000000 12 C 2.543790 0.000000 13 C 2.520089 2.530849 0.000000 14 C 1.530713 3.899700 3.067948 0.000000 15 C 1.507004 2.880370 3.858216 2.488071 0.000000 16 C 3.171016 3.063856 1.393148 3.862170 4.489351 17 C 3.541789 3.664583 1.395374 3.579510 4.885356 18 C 3.669506 4.401169 5.874567 4.267466 2.215922 19 C 4.442855 4.373028 2.449219 4.875452 5.823866 20 C 4.716409 4.820059 2.436295 4.643812 6.140154 21 C 4.798497 2.529222 3.431745 6.005987 5.384646 22 C 3.914240 4.489175 6.154752 4.777231 2.434996 23 C 5.055257 5.077909 2.789942 5.175412 6.508557 24 C 4.935926 5.541261 7.011321 5.306292 3.583378 25 C 5.598132 3.471709 4.012760 6.513856 6.175141 26 C 6.157300 6.691200 8.310003 6.563936 4.720296 27 C 5.214414 5.781511 7.010161 5.352561 4.120756 28 C 7.350023 7.825131 9.412472 7.635447 5.969988 29 C 6.577189 7.060609 8.282880 6.618286 5.506485 30 C 7.530236 7.986001 9.400671 7.659005 6.298257 31 C 8.913897 9.322192 10.708445 8.970521 7.718640 32 H 1.095453 2.815514 2.635222 2.162222 2.118046 33 H 2.857904 1.092924 3.454344 4.178146 2.633644 34 H 2.720607 1.090066 2.898682 4.205004 3.016111 35 H 2.157284 4.159184 3.524002 1.090370 2.728139 36 H 2.170206 4.240180 2.699540 1.092437 3.442299 37 H 2.162982 4.697378 4.014533 1.092067 2.724576 38 H 3.225022 2.442159 2.696062 3.756339 3.745873 39 H 3.721984 3.918771 2.131406 3.557895 4.902636 40 H 5.163566 5.044079 3.425815 5.672594 6.474482 41 H 5.596174 5.740881 3.423494 5.335341 6.995317 42 H 4.941180 2.862604 3.749223 6.234191 5.516275 43 H 4.949717 5.347253 7.150705 5.826825 3.494836 44 H 6.458160 4.454645 4.800773 7.240534 7.034967 45 H 6.334772 6.869523 8.579283 6.859820 4.840784 46 H 4.563626 5.165815 6.154355 4.606013 3.715041 47 H 8.289748 8.737406 10.402431 8.605904 6.867305 48 H 7.047383 7.494170 8.532455 6.957558 6.143709 16 17 18 19 20 16 C 0.000000 17 C 2.372526 0.000000 18 C 6.624481 6.766061 0.000000 19 C 1.383668 2.788903 7.982447 0.000000 20 C 2.755014 1.391787 8.104610 2.427067 0.000000 21 C 3.394734 4.195131 6.843957 4.125174 4.815661 22 C 6.639171 7.242990 1.368139 7.993740 8.514790 23 C 2.362894 2.386767 8.612729 1.386841 1.385515 24 C 7.898953 7.743046 1.475004 9.247805 9.114490 25 C 4.528057 4.169170 7.365289 5.128109 4.802992 26 C 9.115112 9.104259 2.508715 10.477585 10.471232 27 C 8.081930 7.508569 2.482274 9.380957 8.882687 28 C 10.308582 10.096306 3.779159 11.663047 11.475383 29 C 9.404102 8.678796 3.761699 10.685111 10.040826 30 C 10.438404 9.906785 4.267101 11.757716 11.281198 31 C 11.791733 11.131888 5.705543 13.095874 12.495379 32 H 2.764023 3.830598 4.316205 3.979269 4.793668 33 H 4.122055 4.472102 3.631141 5.449208 5.724153 34 H 2.942728 4.213737 4.647504 4.232396 5.214340 35 H 4.574275 3.785380 4.057987 5.594744 4.950929 36 H 3.412964 2.945593 5.332032 4.188555 3.798821 37 H 4.592595 4.580959 4.295451 5.549273 5.534634 38 H 3.968621 2.871142 4.904002 5.021967 4.184747 39 H 3.353085 1.083706 6.545781 3.872549 2.150256 40 H 2.153770 3.871448 8.645603 1.082587 3.412070 41 H 3.837996 2.167721 8.870600 3.398955 1.083166 42 H 3.324582 4.698337 7.065875 3.989279 5.209941 43 H 7.553186 8.277543 2.212186 8.898740 9.537337 44 H 5.402985 4.690169 8.109345 5.875286 5.208016 45 H 9.241036 9.497561 2.735813 10.605879 10.838517 46 H 7.308922 6.540070 2.667764 8.563765 7.903942 47 H 11.246890 11.131176 4.656899 12.609914 12.508679 48 H 9.742115 8.761415 4.632146 10.968073 10.089441 21 22 23 24 25 21 C 0.000000 22 C 6.815090 0.000000 23 C 4.761980 8.816551 0.000000 24 C 7.899711 2.538223 9.763689 0.000000 25 C 2.088693 7.687268 5.226524 8.133438 0.000000 26 C 8.985914 3.027854 11.067676 1.400670 9.300571 27 C 8.054026 3.765391 9.706099 1.400377 7.937765 28 C 10.055128 4.409295 12.168901 2.421321 10.166111 29 C 9.229426 4.947494 10.940268 2.420657 8.931906 30 C 10.165082 5.206631 12.111568 2.792269 9.998553 31 C 11.423763 6.621029 13.388455 4.230728 11.112527 32 H 4.774656 4.233539 4.826162 5.696582 5.926730 33 H 3.249469 3.802913 6.104467 4.653212 3.886815 34 H 2.645642 4.415282 5.193412 5.933223 4.133558 35 H 6.317611 4.858959 5.720143 4.845647 6.504742 36 H 5.991855 5.799873 4.320137 6.366746 6.457890 37 H 6.879076 4.685047 5.937968 5.334177 7.534661 38 H 3.771851 5.613158 5.073064 5.600473 3.255159 39 H 4.692595 7.213844 3.374158 7.351680 4.259735 40 H 4.572754 8.508111 2.162202 9.974844 5.821633 41 H 5.656208 9.384923 2.140181 9.782898 5.323865 42 H 1.081183 6.834746 4.882799 8.236919 3.149620 43 H 7.532585 1.079747 9.785493 2.942356 8.471128 44 H 3.132582 8.539837 5.761143 8.748648 1.080317 45 H 9.138656 2.733519 11.313555 2.160885 9.675808 46 H 7.404611 4.024570 8.792318 2.144901 7.172553 47 H 10.932970 5.075878 13.165002 3.406406 11.105733 48 H 9.554096 5.889470 11.091815 3.405842 9.029626 26 27 28 29 30 26 C 0.000000 27 C 2.415861 0.000000 28 C 1.385750 2.790933 0.000000 29 C 2.788970 1.386837 2.426474 0.000000 30 C 2.407724 2.408949 1.399775 1.398841 0.000000 31 C 3.722255 3.724437 2.455761 2.456699 1.438459 32 H 6.808208 6.144824 8.076347 7.523605 8.388919 33 H 5.760555 4.916864 6.853017 6.158734 7.023897 34 H 6.967977 6.392185 8.195999 7.711363 8.523291 35 H 6.165191 4.640276 7.102918 5.822381 6.956069 36 H 7.644134 6.331986 8.697694 7.565182 8.663272 37 H 6.465289 5.533445 7.557287 6.773464 7.691645 38 H 6.941085 5.232119 7.797342 6.317797 7.526259 39 H 8.742578 6.938267 9.626679 8.016512 9.304274 40 H 11.146379 10.214983 12.380308 11.545964 12.563380 41 H 11.163816 9.421719 12.094768 10.501253 11.793764 42 H 9.253409 8.554008 10.403149 9.784860 10.644353 43 H 2.922133 4.302778 4.253041 5.301978 5.281231 44 H 9.921889 8.408741 10.685951 9.292821 10.397943 45 H 1.084812 3.403100 2.134947 3.873642 3.386926 46 H 3.392915 1.083777 3.874599 2.151059 3.396835 47 H 2.150342 3.875064 1.084178 3.406613 2.154898 48 H 3.873190 2.150992 3.406501 1.084257 2.153579 31 32 33 34 35 31 C 0.000000 32 H 9.798031 0.000000 33 H 8.347756 3.339688 0.000000 34 H 9.900711 2.572304 1.783367 0.000000 35 H 8.204545 3.061788 4.242382 4.689423 0.000000 36 H 9.946459 2.508549 4.738182 4.531382 1.778364 37 H 9.004187 2.491292 4.902205 4.834564 1.775073 38 H 8.704241 4.038022 2.551079 3.500702 3.436644 39 H 10.460672 4.280566 4.511901 4.671466 3.441032 40 H 13.928030 4.518457 6.127609 4.698513 6.484095 41 H 12.944152 5.765972 6.580091 6.222843 5.500308 42 H 11.950249 4.682442 3.642343 2.538491 6.704099 43 H 6.624149 5.171168 4.619663 5.177296 5.921469 44 H 11.422898 6.866509 4.775590 5.185159 7.119560 45 H 4.588562 6.831494 5.976582 6.978978 6.621882 46 H 4.604826 5.577519 4.405214 5.887325 3.797496 47 H 2.671646 8.954993 7.753352 9.040158 8.118416 48 H 2.672696 8.058004 6.639896 8.249189 6.051137 36 37 38 39 40 36 H 0.000000 37 H 1.774861 0.000000 38 H 3.948310 4.792835 0.000000 39 H 3.058704 4.609913 2.411526 0.000000 40 H 5.016311 6.225224 5.995719 4.955068 0.000000 41 H 4.446671 6.218512 4.747351 2.505822 4.295410 42 H 6.216708 6.996593 4.581740 5.352761 4.199551 43 H 6.845657 5.663623 6.590634 8.268790 9.346330 44 H 7.142097 8.295201 3.773862 4.624158 6.597039 45 H 7.947483 6.665329 7.467676 9.247864 11.186755 46 H 5.509826 4.939185 4.305047 5.913513 9.449471 47 H 9.680277 8.464279 8.834087 10.687417 13.290141 48 H 7.817532 7.196211 6.405601 7.993841 11.885638 41 42 43 44 45 41 H 0.000000 42 H 6.136078 0.000000 43 H 10.426524 7.483545 0.000000 44 H 5.530895 4.165469 9.326860 0.000000 45 H 11.602031 9.283706 2.276053 10.376451 0.000000 46 H 8.397925 7.972005 4.767764 7.612761 4.292882 47 H 13.148731 11.234308 4.712696 11.635631 2.464334 48 H 10.445805 10.200889 6.321476 9.275153 4.957825 46 47 48 46 H 0.000000 47 H 4.958753 0.000000 48 H 2.488986 4.298053 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891447 0.0619940 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3305463748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000021 0.000027 0.000038 Rot= 1.000000 0.000009 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2827 2479. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352044 A.U. after 6 cycles NFock= 6 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 0.000007848 -0.000010195 0.000006982 2 9 -0.000000047 -0.000005112 -0.000005883 3 9 -0.000003809 0.000000352 -0.000002904 4 8 -0.000005143 0.000006976 0.000002040 5 7 0.000008336 0.000002152 -0.000000555 6 7 0.000005786 -0.000005634 -0.000012297 7 7 -0.000013665 -0.000017231 0.000001996 8 7 -0.000009929 0.000016416 0.000011196 9 7 0.000013193 -0.000004163 0.000008395 10 6 -0.000001455 0.000002506 -0.000000372 11 6 -0.000001824 -0.000000830 -0.000003062 12 6 0.000005072 -0.000001334 0.000002322 13 6 0.000004078 0.000006605 0.000011717 14 6 0.000002401 0.000006629 0.000003414 15 6 0.000000713 0.000004558 -0.000005338 16 6 0.000006896 0.000005541 -0.000001780 17 6 0.000001789 -0.000000414 0.000003835 18 6 0.000004340 -0.000001444 -0.000001370 19 6 -0.000003165 -0.000001597 -0.000004056 20 6 0.000002057 0.000004218 -0.000002240 21 6 -0.000000919 -0.000005882 -0.000009903 22 6 -0.000008132 -0.000000290 -0.000002830 23 6 0.000004324 0.000000039 0.000004776 24 6 -0.000007159 0.000004053 -0.000004822 25 6 0.000006883 -0.000000608 0.000007666 26 6 -0.000009256 -0.000004390 0.000003829 27 6 -0.000000857 -0.000006283 0.000015984 28 6 0.000010334 0.000004162 -0.000009531 29 6 0.000004297 0.000006116 -0.000008164 30 6 0.000006933 -0.000010354 0.000021469 31 6 -0.000020658 0.000017052 -0.000018092 32 1 -0.000001641 -0.000003661 -0.000003320 33 1 -0.000002835 -0.000001887 0.000001781 34 1 0.000000442 -0.000005425 0.000000430 35 1 -0.000000566 0.000000943 -0.000002949 36 1 -0.000000238 0.000002170 -0.000002180 37 1 0.000001188 -0.000000290 -0.000003217 38 1 -0.000000088 -0.000000261 0.000000486 39 1 -0.000001237 0.000001441 -0.000002894 40 1 0.000000562 -0.000001135 -0.000002300 41 1 0.000000957 0.000003176 0.000000376 42 1 0.000000583 -0.000006949 -0.000001071 43 1 -0.000003952 -0.000003678 -0.000000435 44 1 -0.000000443 0.000001183 0.000006215 45 1 0.000000573 -0.000000388 -0.000004833 46 1 -0.000001595 0.000002105 -0.000000366 47 1 -0.000001934 -0.000000745 -0.000002261 48 1 0.000000960 0.000001788 0.000004117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021469 RMS 0.000006251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030254 RMS 0.000004016 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= -3.43D-08 DEPred=-4.55D-08 R= 7.53D-01 Trust test= 7.53D-01 RLast= 2.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00302 0.00357 0.00534 0.00736 0.00804 Eigenvalues --- 0.00966 0.01094 0.01276 0.01361 0.01508 Eigenvalues --- 0.01578 0.01693 0.01700 0.01792 0.01974 Eigenvalues --- 0.02091 0.02094 0.02103 0.02149 0.02155 Eigenvalues --- 0.02182 0.02184 0.02186 0.02194 0.02208 Eigenvalues --- 0.02211 0.02215 0.02236 0.02243 0.02272 Eigenvalues --- 0.02277 0.02288 0.02395 0.02491 0.02507 Eigenvalues --- 0.02559 0.02768 0.03726 0.04033 0.04878 Eigenvalues --- 0.05119 0.05467 0.05648 0.05740 0.05857 Eigenvalues --- 0.06430 0.06976 0.07812 0.09240 0.12525 Eigenvalues --- 0.14656 0.15860 0.15973 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16026 0.16084 0.16198 0.16862 Eigenvalues --- 0.17478 0.19104 0.20296 0.21921 0.22285 Eigenvalues --- 0.22601 0.23167 0.23470 0.23656 0.23983 Eigenvalues --- 0.24206 0.24595 0.24672 0.24899 0.24962 Eigenvalues --- 0.25000 0.25036 0.25176 0.25873 0.26724 Eigenvalues --- 0.28367 0.28900 0.29335 0.29700 0.30430 Eigenvalues --- 0.31299 0.32436 0.33215 0.33864 0.34386 Eigenvalues --- 0.34480 0.34566 0.34580 0.34849 0.35274 Eigenvalues --- 0.35404 0.35478 0.35493 0.35510 0.35592 Eigenvalues --- 0.35623 0.35704 0.35885 0.36035 0.36153 Eigenvalues --- 0.36583 0.39578 0.39888 0.41896 0.42512 Eigenvalues --- 0.42975 0.43617 0.45080 0.45744 0.46270 Eigenvalues --- 0.46621 0.46954 0.47315 0.47456 0.47615 Eigenvalues --- 0.47966 0.48215 0.49330 0.49929 0.52690 Eigenvalues --- 0.52876 0.53654 0.54943 0.56567 0.60751 Eigenvalues --- 0.62150 0.65618 1.29480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.20279568D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.25544 0.20324 -0.33837 -0.12024 -0.00217 RFO-DIIS coefs: 0.00572 -0.00362 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043024 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30030 0.00001 0.00001 -0.00002 -0.00001 3.30029 R2 3.24396 -0.00001 0.00005 -0.00006 -0.00001 3.24395 R3 2.55649 -0.00000 0.00002 -0.00003 -0.00002 2.55648 R4 2.52985 0.00000 -0.00005 0.00006 0.00000 2.52985 R5 2.65641 -0.00000 -0.00001 0.00002 0.00002 2.65642 R6 1.83931 -0.00000 0.00001 -0.00000 0.00000 1.83931 R7 2.54866 -0.00001 0.00003 -0.00005 -0.00002 2.54865 R8 2.73985 0.00000 -0.00004 0.00006 0.00002 2.73987 R9 2.53727 0.00000 0.00002 -0.00002 0.00000 2.53727 R10 2.44672 0.00000 -0.00002 0.00003 0.00002 2.44674 R11 2.60802 0.00000 0.00000 -0.00001 -0.00001 2.60802 R12 2.49864 0.00000 -0.00000 0.00001 0.00001 2.49865 R13 2.49632 0.00001 -0.00003 0.00004 0.00001 2.49633 R14 2.56050 0.00000 -0.00001 0.00000 -0.00000 2.56049 R15 2.18768 0.00001 -0.00000 0.00001 0.00000 2.18769 R16 2.94041 0.00000 0.00009 -0.00009 -0.00000 2.94040 R17 2.92464 -0.00001 0.00002 -0.00001 0.00001 2.92465 R18 2.89467 -0.00001 0.00004 -0.00007 -0.00002 2.89465 R19 2.89263 -0.00001 0.00004 -0.00005 -0.00001 2.89262 R20 2.84783 -0.00000 0.00002 -0.00002 0.00001 2.84783 R21 2.07011 0.00000 -0.00001 0.00001 -0.00000 2.07010 R22 2.06533 -0.00000 0.00001 -0.00002 -0.00000 2.06532 R23 2.05993 0.00000 -0.00001 0.00001 -0.00000 2.05992 R24 2.63267 -0.00001 0.00004 -0.00003 0.00001 2.63267 R25 2.63687 -0.00000 0.00001 -0.00001 -0.00001 2.63687 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00001 0.00001 -0.00001 2.06440 R28 2.06371 0.00000 -0.00001 0.00001 -0.00000 2.06371 R29 2.61475 0.00000 -0.00003 0.00002 -0.00001 2.61474 R30 2.63010 -0.00000 -0.00000 0.00001 0.00001 2.63010 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00001 0.00001 0.00001 2.58541 R33 2.78735 -0.00001 0.00003 -0.00003 0.00000 2.78736 R34 2.62075 -0.00000 0.00004 -0.00002 0.00001 2.62076 R35 2.04579 -0.00000 0.00001 -0.00001 0.00000 2.04580 R36 2.61824 0.00000 0.00000 -0.00001 -0.00001 2.61824 R37 2.04689 -0.00000 0.00001 -0.00001 0.00000 2.04689 R38 2.04314 -0.00000 0.00000 -0.00001 -0.00001 2.04313 R39 2.04043 -0.00000 0.00001 -0.00001 -0.00000 2.04043 R40 2.64688 -0.00000 0.00000 0.00001 0.00001 2.64689 R41 2.64633 -0.00001 0.00006 -0.00006 0.00000 2.64633 R42 2.04150 -0.00000 0.00001 -0.00001 -0.00000 2.04150 R43 2.61869 0.00001 -0.00004 0.00004 0.00000 2.61869 R44 2.05000 -0.00000 0.00001 -0.00002 -0.00001 2.04999 R45 2.62074 0.00001 -0.00003 0.00003 -0.00000 2.62074 R46 2.04804 0.00000 -0.00001 0.00001 -0.00000 2.04804 R47 2.64519 -0.00001 0.00004 -0.00003 0.00001 2.64520 R48 2.04880 -0.00000 0.00001 -0.00001 -0.00000 2.04880 R49 2.64343 -0.00000 0.00000 -0.00000 0.00000 2.64343 R50 2.04895 -0.00000 0.00002 -0.00002 -0.00000 2.04895 R51 2.71829 0.00000 -0.00002 0.00001 -0.00001 2.71828 A1 1.55951 -0.00000 0.00002 -0.00002 -0.00000 1.55951 A2 1.87724 0.00000 -0.00004 -0.00002 -0.00006 1.87718 A3 2.09686 0.00000 0.00001 0.00003 0.00003 2.09689 A4 1.91221 -0.00000 0.00002 -0.00004 -0.00001 1.91220 A5 2.26541 0.00000 -0.00003 0.00001 -0.00002 2.26539 A6 1.95190 -0.00001 0.00005 -0.00007 -0.00002 1.95188 A7 1.79208 0.00000 0.00002 -0.00002 -0.00000 1.79208 A8 1.79094 -0.00001 0.00011 -0.00014 -0.00003 1.79090 A9 1.87121 0.00000 0.00002 -0.00002 -0.00000 1.87121 A10 1.90139 -0.00000 -0.00008 0.00007 -0.00001 1.90138 A11 1.93027 -0.00000 -0.00001 0.00004 0.00002 1.93030 A12 1.92147 0.00001 -0.00001 0.00001 0.00001 1.92147 A13 1.90938 -0.00000 0.00003 -0.00005 -0.00002 1.90935 A14 1.92929 -0.00000 0.00005 -0.00005 0.00000 1.92929 A15 1.93877 0.00000 0.00001 -0.00000 0.00001 1.93878 A16 1.94731 0.00001 -0.00002 0.00003 0.00001 1.94732 A17 1.85794 -0.00000 -0.00002 0.00000 -0.00002 1.85792 A18 1.91950 -0.00000 -0.00000 -0.00000 -0.00001 1.91949 A19 1.91513 0.00000 0.00005 -0.00005 0.00000 1.91514 A20 1.88329 0.00000 -0.00002 0.00002 0.00001 1.88330 A21 1.92864 -0.00001 -0.00005 0.00003 -0.00002 1.92862 A22 1.90033 0.00000 0.00004 -0.00001 0.00004 1.90037 A23 1.87850 0.00001 -0.00001 -0.00001 -0.00002 1.87848 A24 1.89094 0.00000 -0.00002 0.00001 -0.00001 1.89093 A25 1.95274 0.00000 0.00003 -0.00002 0.00001 1.95276 A26 1.91216 -0.00000 0.00002 -0.00002 -0.00000 1.91216 A27 2.13405 0.00000 0.00001 -0.00005 -0.00004 2.13401 A28 2.11404 -0.00000 -0.00001 0.00004 0.00003 2.11407 A29 2.03508 0.00000 0.00000 0.00001 0.00001 2.03509 A30 1.91356 0.00000 -0.00005 0.00006 0.00001 1.91357 A31 1.92925 -0.00000 0.00002 -0.00003 -0.00001 1.92924 A32 1.91965 -0.00000 -0.00000 -0.00001 -0.00001 1.91964 A33 1.90447 -0.00000 0.00003 -0.00002 0.00000 1.90447 A34 1.89976 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98866 0.00000 -0.00004 0.00005 0.00001 1.98867 A37 2.11494 -0.00001 0.00009 -0.00007 0.00002 2.11496 A38 2.17958 0.00000 -0.00005 0.00002 -0.00003 2.17956 A39 2.07466 -0.00000 0.00002 -0.00004 -0.00002 2.07464 A40 2.04823 0.00000 -0.00001 0.00003 0.00002 2.04825 A41 2.16028 0.00000 -0.00001 0.00001 -0.00000 2.16027 A42 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12721 A43 2.06007 0.00000 -0.00004 0.00007 0.00002 2.06010 A44 2.09586 -0.00000 0.00004 -0.00006 -0.00002 2.09584 A45 2.00292 0.00000 -0.00001 0.00002 0.00001 2.00293 A46 2.07410 -0.00001 0.00003 -0.00003 0.00000 2.07411 A47 2.20612 0.00000 -0.00002 0.00000 -0.00001 2.20611 A48 2.04293 -0.00000 0.00002 -0.00002 -0.00000 2.04292 A49 2.11543 0.00000 0.00002 -0.00001 0.00002 2.11545 A50 2.12482 -0.00000 -0.00004 0.00003 -0.00001 2.12481 A51 2.06812 -0.00000 0.00001 -0.00001 -0.00000 2.06812 A52 2.12577 -0.00000 0.00002 -0.00002 -0.00000 2.12576 A53 2.08930 0.00000 -0.00003 0.00004 0.00001 2.08931 A54 1.92661 0.00001 -0.00008 0.00011 0.00003 1.92664 A55 2.13898 -0.00001 0.00006 -0.00006 -0.00000 2.13898 A56 2.21758 -0.00000 0.00002 -0.00004 -0.00002 2.21756 A57 1.92176 0.00000 -0.00002 0.00002 -0.00000 1.92176 A58 2.11130 -0.00001 0.00004 -0.00006 -0.00002 2.11128 A59 2.25008 0.00000 -0.00002 0.00004 0.00002 2.25010 A60 2.06734 0.00000 -0.00000 -0.00001 -0.00001 2.06733 A61 2.08310 -0.00000 0.00002 -0.00002 0.00000 2.08311 A62 2.13274 -0.00000 -0.00001 0.00002 0.00001 2.13275 A63 2.11977 0.00001 -0.00004 0.00004 -0.00000 2.11977 A64 2.08309 -0.00000 0.00002 -0.00002 -0.00000 2.08309 A65 2.08032 -0.00000 0.00002 -0.00002 0.00000 2.08032 A66 2.00272 0.00000 -0.00007 0.00010 0.00002 2.00274 A67 2.12434 -0.00000 0.00001 -0.00003 -0.00002 2.12432 A68 2.15611 -0.00000 0.00006 -0.00006 -0.00000 2.15611 A69 2.10623 0.00000 -0.00001 0.00001 -0.00000 2.10623 A70 2.09868 0.00000 -0.00001 0.00001 0.00001 2.09869 A71 2.07819 -0.00000 0.00002 -0.00002 -0.00000 2.07818 A72 2.10427 0.00000 -0.00003 0.00003 0.00000 2.10427 A73 2.07445 -0.00000 -0.00001 0.00002 0.00000 2.07445 A74 2.10447 -0.00000 0.00004 -0.00004 -0.00001 2.10446 A75 2.08778 -0.00000 0.00001 -0.00001 -0.00001 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 -0.00001 0.00002 0.00001 2.09105 A78 2.08934 -0.00000 0.00001 -0.00002 -0.00001 2.08933 A79 2.10369 0.00000 -0.00000 0.00000 -0.00000 2.10369 A80 2.09015 -0.00000 -0.00001 0.00002 0.00001 2.09016 A81 2.09841 -0.00000 0.00000 0.00001 0.00001 2.09842 A82 2.09116 0.00001 -0.00001 0.00001 0.00001 2.09117 A83 2.09361 -0.00001 0.00000 -0.00002 -0.00002 2.09360 A84 3.14108 -0.00003 0.00005 -0.00098 -0.00092 3.14016 A85 3.14115 0.00001 -0.00002 0.00029 0.00028 3.14142 D1 0.00636 0.00000 0.00002 0.00007 0.00009 0.00645 D2 -3.13342 0.00000 -0.00004 0.00005 0.00002 -3.13341 D3 -0.00666 -0.00000 -0.00003 -0.00004 -0.00007 -0.00673 D4 3.12557 -0.00000 0.00006 -0.00008 -0.00002 3.12555 D5 -2.88174 -0.00000 -0.00046 -0.00013 -0.00059 -2.88233 D6 -0.80282 0.00000 -0.00050 -0.00009 -0.00059 -0.80341 D7 1.32099 -0.00000 -0.00049 -0.00008 -0.00058 1.32041 D8 3.02868 0.00001 0.00007 0.00004 0.00011 3.02879 D9 0.01508 0.00001 0.00004 0.00004 0.00008 0.01516 D10 -1.02240 0.00000 0.00036 -0.00001 0.00036 -1.02205 D11 1.05246 0.00000 0.00033 0.00002 0.00035 1.05281 D12 3.12384 0.00000 0.00036 -0.00000 0.00036 3.12420 D13 1.96200 0.00000 0.00040 -0.00001 0.00039 1.96239 D14 -2.24633 -0.00000 0.00037 0.00002 0.00039 -2.24594 D15 -0.17494 0.00000 0.00040 -0.00001 0.00040 -0.17455 D16 -0.02105 -0.00001 -0.00005 -0.00003 -0.00008 -0.02114 D17 3.12588 -0.00000 0.00006 -0.00008 -0.00001 3.12587 D18 -3.01848 -0.00001 -0.00009 -0.00003 -0.00012 -3.01859 D19 0.12846 -0.00000 0.00003 -0.00008 -0.00005 0.12841 D20 -0.00411 -0.00000 -0.00000 -0.00008 -0.00008 -0.00419 D21 3.13560 -0.00000 0.00006 -0.00006 -0.00001 3.13559 D22 -0.00126 0.00000 -0.00002 0.00005 0.00002 -0.00124 D23 -3.13419 0.00000 -0.00005 0.00008 0.00003 -3.13415 D24 -0.00471 -0.00000 -0.00002 -0.00004 -0.00006 -0.00477 D25 3.13133 -0.00000 0.00001 -0.00003 -0.00002 3.13131 D26 0.01676 0.00001 0.00004 0.00000 0.00004 0.01680 D27 -3.13048 0.00000 -0.00008 0.00005 -0.00003 -3.13051 D28 -0.00737 -0.00000 -0.00001 0.00003 0.00001 -0.00736 D29 3.13989 -0.00000 -0.00004 0.00001 -0.00003 3.13986 D30 -0.90950 0.00000 -0.00009 0.00003 -0.00006 -0.90956 D31 1.23912 -0.00000 -0.00010 0.00004 -0.00006 1.23906 D32 -2.99363 0.00000 -0.00014 0.00009 -0.00005 -2.99369 D33 -2.97544 -0.00000 -0.00000 -0.00005 -0.00005 -2.97550 D34 -0.82682 -0.00000 -0.00001 -0.00004 -0.00005 -0.82687 D35 1.22361 -0.00000 -0.00006 0.00001 -0.00005 1.22356 D36 1.18435 0.00000 -0.00008 0.00004 -0.00005 1.18431 D37 -2.95021 -0.00000 -0.00009 0.00005 -0.00004 -2.95025 D38 -0.89978 0.00000 -0.00014 0.00010 -0.00004 -0.89982 D39 1.29227 -0.00000 0.00007 0.00006 0.00013 1.29240 D40 -0.78828 -0.00000 0.00006 0.00004 0.00010 -0.78818 D41 -2.89805 -0.00000 0.00004 0.00006 0.00010 -2.89795 D42 -2.94363 0.00000 0.00004 0.00009 0.00013 -2.94350 D43 1.25900 0.00000 0.00003 0.00007 0.00010 1.25910 D44 -0.85077 0.00000 0.00001 0.00009 0.00010 -0.85067 D45 -0.83213 0.00000 0.00010 0.00000 0.00010 -0.83203 D46 -2.91268 0.00000 0.00009 -0.00002 0.00008 -2.91261 D47 1.26073 0.00000 0.00007 0.00000 0.00007 1.26080 D48 -3.03567 0.00000 0.00012 -0.00006 0.00006 -3.03560 D49 0.10935 0.00000 0.00006 0.00007 0.00013 0.10948 D50 1.19028 0.00000 0.00010 -0.00004 0.00006 1.19035 D51 -1.94789 0.00000 0.00004 0.00010 0.00013 -1.94775 D52 -0.92838 -0.00000 0.00005 0.00001 0.00007 -0.92832 D53 2.21663 -0.00000 -0.00001 0.00015 0.00014 2.21677 D54 1.10998 0.00000 0.00009 -0.00012 -0.00003 1.10996 D55 -0.99023 0.00000 0.00008 -0.00011 -0.00003 -0.99027 D56 -3.08481 0.00000 0.00007 -0.00009 -0.00002 -3.08484 D57 -1.05454 -0.00000 0.00011 -0.00016 -0.00004 -1.05458 D58 3.12843 -0.00000 0.00010 -0.00015 -0.00005 3.12838 D59 1.03385 -0.00000 0.00009 -0.00013 -0.00004 1.03381 D60 -3.12359 -0.00000 0.00010 -0.00015 -0.00005 -3.12364 D61 1.05937 -0.00000 0.00009 -0.00014 -0.00006 1.05932 D62 -1.03521 0.00000 0.00008 -0.00012 -0.00005 -1.03525 D63 1.86284 0.00000 -0.00020 -0.00000 -0.00021 1.86264 D64 -1.27674 -0.00000 -0.00026 -0.00002 -0.00028 -1.27703 D65 -2.26078 0.00000 -0.00020 0.00001 -0.00019 -2.26098 D66 0.88282 -0.00000 -0.00026 -0.00001 -0.00027 0.88255 D67 -0.17224 -0.00000 -0.00015 -0.00004 -0.00019 -0.17243 D68 2.97136 -0.00000 -0.00021 -0.00006 -0.00027 2.97110 D69 0.00879 -0.00000 0.00003 -0.00006 -0.00003 0.00876 D70 -3.14098 0.00000 -0.00002 0.00006 0.00004 -3.14094 D71 -3.13608 -0.00000 0.00009 -0.00018 -0.00010 -3.13618 D72 -0.00267 -0.00000 0.00004 -0.00007 -0.00003 -0.00269 D73 3.13849 -0.00000 -0.00001 -0.00001 -0.00003 3.13847 D74 0.00628 0.00000 -0.00003 0.00001 -0.00003 0.00625 D75 0.00013 0.00000 -0.00007 0.00011 0.00004 0.00018 D76 -3.13208 0.00000 -0.00009 0.00013 0.00004 -3.13204 D77 3.13662 0.00000 -0.00004 0.00011 0.00007 3.13668 D78 -0.00288 0.00000 -0.00002 0.00008 0.00006 -0.00283 D79 0.00309 -0.00000 0.00000 -0.00001 -0.00000 0.00308 D80 -3.13641 -0.00000 0.00002 -0.00003 -0.00001 -3.13643 D81 0.00178 -0.00000 0.00005 -0.00008 -0.00003 0.00175 D82 -3.14010 0.00000 0.00001 -0.00001 -0.00000 -3.14010 D83 3.13381 -0.00000 0.00007 -0.00010 -0.00003 3.13378 D84 -0.00807 -0.00000 0.00003 -0.00003 -0.00000 -0.00807 D85 0.00599 0.00000 0.00004 0.00000 0.00004 0.00603 D86 -3.12528 0.00000 -0.00007 0.00005 -0.00002 -3.12529 D87 3.13815 0.00000 0.00006 -0.00003 0.00003 3.13818 D88 0.00688 -0.00000 -0.00004 0.00002 -0.00002 0.00686 D89 -2.95227 -0.00000 -0.00016 0.00001 -0.00015 -2.95243 D90 0.18972 -0.00000 -0.00009 -0.00009 -0.00019 0.18953 D91 0.19910 -0.00000 -0.00019 0.00004 -0.00015 0.19896 D92 -2.94209 -0.00000 -0.00012 -0.00006 -0.00018 -2.94227 D93 3.14055 -0.00000 0.00003 -0.00004 -0.00001 3.14053 D94 -0.00098 0.00000 -0.00002 0.00004 0.00002 -0.00097 D95 -0.00315 0.00000 0.00001 -0.00001 -0.00000 -0.00316 D96 3.13850 0.00000 -0.00004 0.00007 0.00003 3.13853 D97 3.14031 0.00000 -0.00005 0.00008 0.00003 3.14034 D98 -0.00134 0.00000 -0.00001 0.00000 -0.00000 -0.00135 D99 -0.00100 -0.00000 -0.00001 0.00001 0.00000 -0.00100 D100 3.14053 -0.00000 0.00004 -0.00007 -0.00003 3.14050 D101 -3.13234 -0.00000 0.00004 -0.00007 -0.00003 -3.13237 D102 0.02378 -0.00000 0.00003 -0.00007 -0.00004 0.02373 D103 0.00886 0.00000 -0.00003 0.00003 -0.00000 0.00885 D104 -3.11821 0.00000 -0.00004 0.00003 -0.00001 -3.11822 D105 3.13392 0.00000 -0.00004 0.00007 0.00003 3.13395 D106 -0.00547 0.00000 -0.00003 0.00007 0.00004 -0.00543 D107 -0.00728 -0.00000 0.00003 -0.00003 -0.00000 -0.00729 D108 3.13651 -0.00000 0.00003 -0.00003 0.00001 3.13652 D109 -0.00448 -0.00000 0.00002 -0.00002 0.00000 -0.00448 D110 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12275 0.00000 0.00003 -0.00002 0.00001 3.12277 D112 -0.01182 0.00000 0.00001 0.00000 0.00001 -0.01181 D113 0.00138 0.00000 -0.00002 0.00002 0.00000 0.00138 D114 -3.13881 -0.00000 0.00001 -0.00001 -0.00000 -3.13881 D115 3.14073 0.00000 -0.00002 0.00002 -0.00001 3.14073 D116 0.00054 -0.00000 0.00000 -0.00001 -0.00001 0.00053 D117 -0.00154 -0.00000 -0.00001 0.00001 -0.00000 -0.00154 D118 -3.13972 -0.00000 -0.00004 0.00003 -0.00001 -3.13973 D119 3.13309 -0.00000 0.00001 -0.00001 0.00000 3.13309 D120 -0.00509 -0.00000 -0.00001 0.00001 -0.00000 -0.00510 D121 0.00308 0.00000 0.00001 -0.00001 0.00000 0.00308 D122 3.14126 0.00000 0.00003 -0.00003 0.00000 3.14126 D123 -3.13990 0.00000 -0.00002 0.00002 0.00000 -3.13989 D124 -0.00172 0.00000 0.00001 -0.00000 0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002254 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-2.545038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744557 -1.571221 2.611284 2 9 0 -3.549411 -0.897181 1.751052 3 9 0 -6.947258 -0.978626 -1.464719 4 8 0 -0.786341 0.288530 -1.238304 5 7 0 -2.180597 2.002331 0.773539 6 7 0 1.563279 -1.046872 0.241378 7 7 0 -1.974373 2.736790 -0.338664 8 7 0 -3.799287 3.473155 0.762094 9 7 0 8.678651 0.815612 -1.719003 10 6 0 -1.504049 -0.188393 -0.127681 11 6 0 -0.870732 -1.550055 0.279635 12 6 0 -1.369879 0.828296 1.031449 13 6 0 -2.977487 -0.400371 -0.488801 14 6 0 -0.778319 -2.495374 -0.920738 15 6 0 0.492193 -1.365114 0.895513 16 6 0 -3.933606 -0.749735 0.462332 17 6 0 -3.426581 -0.254351 -1.801832 18 6 0 2.659946 -0.941111 1.072534 19 6 0 -5.271390 -0.949472 0.170855 20 6 0 -4.760822 -0.446753 -2.148043 21 6 0 -3.278713 2.444533 1.407060 22 6 0 2.403325 -1.186531 2.393793 23 6 0 -5.659387 -0.790826 -1.151127 24 6 0 3.963424 -0.574825 0.487365 25 6 0 -2.968476 3.607731 -0.299765 26 6 0 5.149000 -0.668484 1.227316 27 6 0 4.018675 -0.122856 -0.836920 28 6 0 6.363636 -0.309750 0.664934 29 6 0 5.229542 0.236813 -1.409417 30 6 0 6.405903 0.145719 -0.657996 31 6 0 7.664762 0.517020 -1.246688 32 1 0 -1.528577 -1.982694 1.041264 33 1 0 -0.322188 1.130885 1.103995 34 1 0 -1.694287 0.405480 1.982358 35 1 0 -0.108897 -2.071886 -1.670030 36 1 0 -1.764232 -2.646518 -1.366319 37 1 0 -0.385570 -3.463837 -0.603819 38 1 0 -1.010452 1.228991 -1.350842 39 1 0 -2.700492 0.008242 -2.562265 40 1 0 -5.980337 -1.215761 0.944472 41 1 0 -5.107725 -0.334375 -3.167984 42 1 0 -3.645638 1.993745 2.318710 43 1 0 3.081014 -1.154567 3.233775 44 1 0 -3.090579 4.364541 -1.060957 45 1 0 5.128788 -1.036992 2.247414 46 1 0 3.098659 -0.057033 -1.405960 47 1 0 7.280564 -0.385156 1.238516 48 1 0 5.271363 0.589122 -2.433986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430857 0.000000 3 F 8.725193 4.679016 0.000000 4 O 4.541107 4.239896 6.293953 0.000000 5 N 4.970323 3.352067 6.051195 2.988072 0.000000 6 N 2.561582 5.333022 8.680131 3.081148 4.857720 7 N 5.886743 4.478103 6.308875 2.866139 1.348686 8 N 7.036459 4.487795 5.889547 4.818846 2.187147 9 N 9.348700 12.825772 15.730638 9.491836 11.204656 10 C 3.803995 2.866274 5.660448 1.405718 2.463572 11 C 2.836582 3.125162 6.347714 2.385719 3.818263 12 C 3.567128 2.871490 6.372047 2.404921 1.449876 13 C 4.983476 2.364500 4.128666 2.416084 2.828694 14 C 3.955804 4.167930 6.375912 2.801970 5.006627 15 C 1.746436 4.157580 7.814442 2.987033 4.300973 16 C 5.213256 1.352829 3.584413 3.724974 3.277767 17 C 6.213544 3.612659 3.610178 2.753752 3.643847 18 C 2.536436 6.246474 9.936672 4.327688 5.673104 19 C 6.521801 2.337728 2.341898 4.861486 4.316176 20 C 7.363751 4.107718 2.351664 4.143039 4.603392 21 C 5.810606 3.370260 5.781294 4.225899 1.342665 22 C 1.716625 5.994323 10.117547 5.053900 5.814327 23 C 7.468283 3.589702 1.338739 4.991912 4.858811 24 C 3.983082 7.625189 11.091289 5.126752 6.668780 25 C 7.005881 4.983730 6.182434 4.081625 2.085676 26 C 4.704192 8.717164 12.396076 6.497956 7.814228 27 C 4.970686 8.035739 11.017176 4.839269 6.748405 28 C 6.078950 9.989656 13.496767 7.423101 8.852199 29 C 6.288888 9.399177 12.237435 6.018539 7.924173 30 C 6.759209 10.295603 13.424674 7.217031 8.900803 31 C 8.193530 11.693762 14.689984 8.454195 10.159653 32 H 2.793101 2.401230 6.053942 3.302393 4.046879 33 H 3.272804 3.866096 7.412144 2.532068 2.079015 34 H 3.201696 2.278577 6.433646 3.348240 2.060988 35 H 4.394167 4.992081 6.928243 2.493368 5.182877 36 H 4.824066 3.995628 5.445669 3.096314 5.134603 37 H 3.898214 4.705639 7.069171 3.826676 5.915931 38 H 5.159427 4.537474 6.334999 0.973322 2.545641 39 H 6.413164 4.488336 4.495947 2.344229 3.921004 40 H 6.937493 2.580982 2.606793 5.831380 4.982305 41 H 8.317387 5.190569 2.588446 4.773472 5.437267 42 H 5.662897 2.947702 5.835239 4.871929 2.129313 43 H 2.453594 6.799062 11.075786 6.085922 6.610848 44 H 7.964100 5.983614 6.602001 4.685598 3.126256 45 H 4.431623 8.693506 12.633853 6.992567 8.052136 46 H 4.896204 7.407389 10.088273 3.903940 6.071387 47 H 6.783114 10.854180 14.494503 8.465427 9.768821 48 H 7.114338 9.875713 12.356862 6.181892 8.235113 6 7 8 9 10 6 N 0.000000 7 N 5.212248 0.000000 8 N 7.032702 2.254820 0.000000 9 N 7.611863 10.912524 12.996819 0.000000 10 C 3.206508 2.970255 4.412114 10.355081 0.000000 11 C 2.485773 4.469604 5.834538 10.039006 1.555995 12 C 3.569857 2.425897 3.601369 10.418162 1.547656 13 C 4.644317 3.297053 4.152625 11.783784 1.531784 14 C 2.988604 5.398602 6.897935 10.051573 2.545149 15 C 1.294757 4.942950 6.468651 8.866191 2.533097 16 C 5.509342 4.078731 4.235646 12.894865 2.562414 17 C 5.449908 3.632725 4.539484 12.152708 2.550149 18 C 1.380103 6.082380 7.829675 6.863203 4.398404 19 C 6.835727 4.971766 4.698540 14.187696 3.855026 20 C 6.787027 4.601424 4.975854 13.505446 3.841248 21 C 6.082237 2.198697 1.321001 12.466122 3.526636 22 C 2.314751 6.482516 7.927642 7.765524 4.756226 23 C 7.360131 5.165607 5.030101 14.438921 4.321713 24 C 2.458462 6.848836 8.759070 5.388389 5.515512 25 C 6.518816 1.322230 1.354955 12.060917 4.072434 26 C 3.738000 8.049263 9.871243 4.831332 6.806582 27 C 2.836459 6.659013 8.752638 4.834684 5.568464 28 C 4.875057 8.933701 10.844575 3.508402 7.908441 29 C 4.220718 7.700182 9.834080 3.511011 6.867671 30 C 5.067757 8.777509 10.827484 2.596127 7.934747 31 C 6.472109 9.933016 12.008262 1.157674 9.263740 32 H 3.327935 4.937252 5.916108 10.937874 2.141623 33 H 3.006945 2.718439 4.206345 9.438422 2.157387 34 H 3.968888 3.301605 3.915443 11.021167 2.200259 35 H 2.738669 5.326904 7.090958 9.249921 2.805857 36 H 4.026895 5.484545 6.791316 11.007476 2.764832 37 H 3.217778 6.406433 7.851181 10.085505 3.493743 38 H 3.786661 2.055993 4.156726 9.704902 1.936165 39 H 5.210895 3.593971 4.925884 11.438874 2.719805 40 H 7.578192 5.772074 5.174569 15.036838 4.716158 41 H 7.525536 5.220632 5.626260 13.909930 4.717121 42 H 6.379144 3.225970 2.152978 13.022259 3.915733 43 H 3.357016 7.311765 8.652373 7.729499 5.766774 44 H 7.255195 2.101712 2.149500 12.310268 4.910935 45 H 4.091104 8.448913 10.112276 5.636145 7.096177 46 H 2.459857 5.888992 8.046388 5.656484 4.778721 47 H 5.841190 9.893832 11.742089 3.484739 8.892392 48 H 4.856330 7.842420 10.040382 3.488854 7.199290 11 12 13 14 15 11 C 0.000000 12 C 2.543801 0.000000 13 C 2.520056 2.530847 0.000000 14 C 1.530707 3.899713 3.067890 0.000000 15 C 1.507008 2.880423 3.858204 2.488063 0.000000 16 C 3.170975 3.063783 1.393152 3.862121 4.489324 17 C 3.541711 3.664645 1.395370 3.579358 4.885310 18 C 3.669495 4.401361 5.874591 4.267380 2.215913 19 C 4.442784 4.372970 2.449214 4.875355 5.823812 20 C 4.716322 4.820105 2.436292 4.643647 6.140097 21 C 4.798561 2.529220 3.431982 6.006105 5.384684 22 C 3.914239 4.489162 6.154717 4.777242 2.434987 23 C 5.055168 5.077900 2.789931 5.175267 6.508493 24 C 4.935918 5.541561 7.011390 5.306165 3.583376 25 C 5.598123 3.471729 4.012567 6.513853 6.175282 26 C 6.157308 6.691375 8.310038 6.563899 4.720300 27 C 5.214393 5.782042 7.010313 5.352291 4.120753 28 C 7.350027 7.825390 9.412539 7.635367 5.969992 29 C 6.577168 7.061164 8.283047 6.618009 5.506483 30 C 7.530220 7.986421 9.400790 7.658815 6.298252 31 C 8.913872 9.322636 10.708569 8.970305 7.718626 32 H 1.095452 2.815482 2.635182 2.162217 2.118056 33 H 2.857956 1.092922 3.454324 4.178200 2.633760 34 H 2.720593 1.090065 2.898728 4.204988 3.016112 35 H 2.157289 4.159221 3.523929 1.090370 2.728159 36 H 2.170193 4.240180 2.699482 1.092434 3.442286 37 H 2.162970 4.697379 4.014485 1.092067 2.724538 38 H 3.225069 2.442346 2.695767 3.756297 3.746122 39 H 3.721922 3.918903 2.131418 3.557732 4.902609 40 H 5.163509 5.044012 3.425819 5.672513 6.474438 41 H 5.596075 5.740952 3.423491 5.335146 6.995249 42 H 4.941301 2.862585 3.749711 6.234400 5.516255 43 H 4.949712 5.347189 7.150651 5.826851 3.494823 44 H 6.458123 4.454661 4.800472 7.240486 7.035124 45 H 6.334795 6.869537 8.579269 6.859881 4.840796 46 H 4.563596 5.166489 6.154561 4.605638 3.715040 47 H 8.289757 8.737592 10.402475 8.605870 6.867311 48 H 7.047351 7.494834 8.532665 6.957204 6.143702 16 17 18 19 20 16 C 0.000000 17 C 2.372534 0.000000 18 C 6.624492 6.766050 0.000000 19 C 1.383662 2.788908 7.982431 0.000000 20 C 2.755021 1.391790 8.104586 2.427075 0.000000 21 C 3.394811 4.195572 6.844133 4.125316 4.816113 22 C 6.639128 7.242930 1.368142 7.993679 8.514726 23 C 2.362892 2.386764 8.612697 1.386848 1.385512 24 C 7.899006 7.743081 1.475005 9.247829 9.114508 25 C 4.527668 4.169141 7.365752 5.127670 4.802861 26 C 9.115126 9.104275 2.508719 10.477576 10.471236 27 C 8.082066 7.508674 2.482277 9.381056 8.882765 28 C 10.308628 10.096354 3.779163 11.663070 11.475417 29 C 9.404254 8.678923 3.761703 10.685229 10.040927 30 C 10.438506 9.906875 4.267098 11.757790 11.281269 31 C 11.791842 11.131985 5.705533 13.095956 12.495457 32 H 2.763967 3.830507 4.316202 3.979172 4.793558 33 H 4.121990 4.472132 3.631430 5.449150 5.724174 34 H 2.942711 4.213824 4.647627 4.232388 5.214417 35 H 4.574216 3.785213 4.057931 5.594641 4.950754 36 H 3.412906 2.945427 5.331957 4.188440 3.798632 37 H 4.592558 4.580806 4.295286 5.549180 5.534461 38 H 3.968348 2.870780 4.904478 5.021639 4.184367 39 H 3.353101 1.083706 6.545787 3.872555 2.150247 40 H 2.153775 3.871455 8.645596 1.082588 3.412072 41 H 3.838004 2.167722 8.870560 3.398967 1.083167 42 H 3.325018 4.699019 7.065885 3.989847 5.210715 43 H 7.553123 8.277470 2.212199 8.898662 9.537261 44 H 5.402492 4.689984 8.109887 5.874694 5.207688 45 H 9.240996 9.497539 2.735821 10.605822 10.838488 46 H 7.309111 6.540215 2.667769 8.563908 7.904051 47 H 11.246910 11.131208 4.656903 12.609914 12.508700 48 H 9.742312 8.761581 4.632147 10.968233 10.089576 21 22 23 24 25 21 C 0.000000 22 C 6.814970 0.000000 23 C 4.762297 8.816483 0.000000 24 C 7.900058 2.538219 9.763698 0.000000 25 C 2.088667 7.687421 5.226195 8.134162 0.000000 26 C 8.986074 3.027832 11.067664 1.400675 9.301151 27 C 8.054738 3.765404 9.706173 1.400379 7.938897 28 C 10.055432 4.409281 12.168919 2.421325 10.166888 29 C 9.230221 4.947506 10.940363 2.420660 8.933192 30 C 10.165667 5.206624 12.111627 2.792264 9.999642 31 C 11.424418 6.621019 13.388522 4.230717 11.113726 32 H 4.774632 4.233564 4.826046 5.696576 5.926594 33 H 3.249393 3.802949 6.104444 4.653617 3.886920 34 H 2.645583 4.415224 5.193447 5.933439 4.133528 35 H 6.317773 4.858989 5.719992 4.845549 6.504834 36 H 5.992001 5.799874 4.319969 6.366640 6.457814 37 H 6.879153 4.685055 5.937818 5.333932 7.534649 38 H 3.772079 5.613457 5.072686 5.601089 3.255307 39 H 4.693122 7.213802 3.374148 7.351734 4.259934 40 H 4.572801 8.508065 2.162201 9.974875 5.821126 41 H 5.656734 9.384849 2.140184 9.782900 5.323839 42 H 1.081179 6.834453 4.883522 8.237063 3.149589 43 H 7.532365 1.079747 9.785411 2.942365 8.471228 44 H 3.132560 8.540063 5.760617 8.749491 1.080316 45 H 9.138560 2.733484 11.313505 2.160889 9.676118 46 H 7.405524 4.024596 8.792426 2.144903 7.173862 47 H 10.933155 5.075857 13.165003 3.406409 11.106407 48 H 9.555103 5.889485 11.091947 3.405844 9.031160 26 27 28 29 30 26 C 0.000000 27 C 2.415868 0.000000 28 C 1.385750 2.790939 0.000000 29 C 2.788980 1.386836 2.426486 0.000000 30 C 2.407724 2.408943 1.399779 1.398841 0.000000 31 C 3.722253 3.724420 2.455763 2.456683 1.438453 32 H 6.808216 6.144801 8.076348 7.523578 8.388898 33 H 5.760802 4.917531 6.853353 6.159409 7.024413 34 H 6.968075 6.392605 8.196175 7.711809 8.523616 35 H 6.165196 4.640004 7.102878 5.822108 6.955905 36 H 7.644105 6.331756 8.697627 7.564941 8.663107 37 H 6.465178 5.532980 7.557102 6.772982 7.691290 38 H 6.941624 5.232945 7.797964 6.318653 7.527007 39 H 8.742620 6.938386 9.626752 8.016654 9.304385 40 H 11.146374 10.215088 12.380334 11.546088 12.563458 41 H 11.163812 9.421771 12.094792 10.501328 11.793819 42 H 9.253338 8.554513 10.403203 9.785427 10.644692 43 H 2.922109 4.302812 4.253030 5.302013 5.281241 44 H 9.922610 8.410019 10.686902 9.294299 10.399232 45 H 1.084808 3.403104 2.134941 3.873648 3.386921 46 H 3.392921 1.083775 3.874602 2.151051 3.396825 47 H 2.150341 3.875069 1.084177 3.406624 2.154905 48 H 3.873200 2.150990 3.406514 1.084256 2.153585 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348288 3.339713 0.000000 34 H 9.901059 2.572254 1.783364 0.000000 35 H 8.204354 3.061791 4.242459 4.689429 0.000000 36 H 9.946266 2.508515 4.738218 4.531359 1.778363 37 H 9.003796 2.491295 4.902257 4.834529 1.775072 38 H 8.705003 4.038012 2.551383 3.500860 3.436637 39 H 10.460788 4.280494 4.511998 4.671600 3.440840 40 H 13.928116 4.518376 6.127548 4.698495 6.484009 41 H 12.944213 5.765849 6.580133 6.222938 5.500099 42 H 11.950646 4.682508 3.642167 2.538403 6.704323 43 H 6.624160 5.171192 4.619636 5.177189 5.921512 44 H 11.424328 6.866336 4.775723 5.185128 7.119620 45 H 4.588558 6.831519 5.976641 6.978921 6.621988 46 H 4.604802 5.577490 4.406044 5.887865 3.797075 47 H 2.671659 8.954999 7.753601 9.040264 8.118426 48 H 2.672682 8.057964 6.640680 8.249733 6.050768 36 37 38 39 40 36 H 0.000000 37 H 1.774859 0.000000 38 H 3.948163 4.792823 0.000000 39 H 3.058532 4.609741 2.411226 0.000000 40 H 5.016209 6.225148 5.995418 4.955075 0.000000 41 H 4.446453 6.218297 4.746974 2.505803 4.295414 42 H 6.217006 6.996744 4.581994 5.353451 4.200033 43 H 6.845669 5.663662 6.590914 8.268737 9.346268 44 H 7.141945 8.295152 3.773942 4.624222 6.596378 45 H 7.947538 6.665377 7.468091 9.247873 11.186700 46 H 5.509511 4.938582 4.306006 5.913667 9.449622 47 H 9.680251 8.464165 8.834658 10.687478 13.290142 48 H 7.817217 7.195616 6.406546 7.994020 11.885804 41 42 43 44 45 41 H 0.000000 42 H 6.136909 0.000000 43 H 10.426440 7.483118 0.000000 44 H 5.530664 4.165442 9.327048 0.000000 45 H 11.601999 9.283373 2.275985 10.376891 0.000000 46 H 8.397999 7.972729 4.767812 7.614198 4.292888 47 H 13.148746 11.234229 4.712672 11.636486 2.464327 48 H 10.445912 10.201667 6.321518 9.276911 4.957830 46 47 48 46 H 0.000000 47 H 4.958755 0.000000 48 H 2.488975 4.298066 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891649 0.0619889 0.0599752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3233409357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000016 -0.000021 0.000018 Rot= 1.000000 0.000002 0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3138 2897. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352044 A.U. after 6 cycles NFock= 6 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 0.000004603 -0.000004144 0.000007226 2 9 -0.000003855 -0.000004186 0.000000479 3 9 -0.000002375 0.000001736 -0.000002762 4 8 -0.000015523 0.000005760 0.000004265 5 7 -0.000002688 -0.000003797 0.000001519 6 7 -0.000002896 -0.000002067 -0.000002456 7 7 -0.000008460 -0.000003836 0.000004553 8 7 0.000000367 0.000003170 0.000009270 9 7 -0.000009815 0.000012449 -0.000017261 10 6 0.000004226 0.000002276 -0.000001840 11 6 0.000001757 0.000000577 -0.000000095 12 6 0.000001681 -0.000000641 -0.000004354 13 6 0.000000925 0.000002854 0.000013314 14 6 0.000002698 0.000005437 0.000002929 15 6 0.000003257 -0.000001103 -0.000016410 16 6 0.000010472 0.000003993 -0.000009763 17 6 -0.000000772 0.000002144 0.000003048 18 6 0.000009580 0.000002443 0.000001793 19 6 -0.000008700 -0.000000713 -0.000008391 20 6 0.000004332 0.000003379 -0.000002288 21 6 -0.000000278 0.000000071 0.000002474 22 6 -0.000006867 -0.000004627 -0.000004641 23 6 0.000002440 -0.000002245 0.000008589 24 6 -0.000005336 0.000001619 -0.000006250 25 6 0.000007218 0.000000093 -0.000005219 26 6 -0.000010403 -0.000002094 -0.000004064 27 6 -0.000002764 -0.000006166 0.000016472 28 6 0.000013713 0.000006171 -0.000011198 29 6 0.000001612 0.000003003 0.000002185 30 6 -0.000016257 0.000007467 -0.000012657 31 6 0.000027136 -0.000016936 0.000038841 32 1 -0.000000296 -0.000004626 -0.000002436 33 1 -0.000002045 0.000000472 0.000000707 34 1 0.000001758 -0.000004977 0.000000326 35 1 -0.000000719 0.000001057 -0.000002279 36 1 -0.000001503 0.000001288 -0.000003667 37 1 0.000001329 -0.000000810 -0.000003822 38 1 0.000006395 0.000000209 0.000003281 39 1 0.000000246 0.000001845 -0.000001914 40 1 0.000001694 -0.000001078 -0.000002223 41 1 0.000000619 0.000003063 0.000001214 42 1 -0.000000122 -0.000009047 0.000000843 43 1 -0.000002638 -0.000003706 -0.000001487 44 1 -0.000001110 0.000002103 0.000005616 45 1 0.000000771 -0.000001487 -0.000002620 46 1 -0.000003548 0.000001421 -0.000000069 47 1 -0.000001021 0.000000020 -0.000002999 48 1 0.000001162 0.000002166 0.000004224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038841 RMS 0.000006896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049505 RMS 0.000004608 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= 3.76D-09 DEPred=-2.55D-08 R=-1.48D-01 Trust test=-1.48D-01 RLast= 1.89D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00199 0.00352 0.00529 0.00746 0.00793 Eigenvalues --- 0.00964 0.01093 0.01275 0.01405 0.01507 Eigenvalues --- 0.01594 0.01690 0.01747 0.01792 0.02015 Eigenvalues --- 0.02093 0.02102 0.02149 0.02155 0.02177 Eigenvalues --- 0.02184 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02271 0.02276 Eigenvalues --- 0.02287 0.02395 0.02469 0.02496 0.02555 Eigenvalues --- 0.02745 0.03020 0.03986 0.04877 0.05120 Eigenvalues --- 0.05460 0.05648 0.05740 0.05854 0.06426 Eigenvalues --- 0.06839 0.07415 0.07884 0.09237 0.12560 Eigenvalues --- 0.14710 0.15851 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16003 0.16029 0.16092 0.16232 0.16854 Eigenvalues --- 0.17473 0.19114 0.20379 0.21951 0.22297 Eigenvalues --- 0.22621 0.23168 0.23425 0.23658 0.24043 Eigenvalues --- 0.24215 0.24609 0.24646 0.24912 0.24991 Eigenvalues --- 0.25007 0.25148 0.25667 0.25906 0.26797 Eigenvalues --- 0.28203 0.28922 0.29320 0.29762 0.30440 Eigenvalues --- 0.31537 0.32680 0.33120 0.34011 0.34382 Eigenvalues --- 0.34480 0.34568 0.34585 0.34857 0.35265 Eigenvalues --- 0.35391 0.35478 0.35490 0.35511 0.35592 Eigenvalues --- 0.35650 0.35741 0.35884 0.36076 0.36117 Eigenvalues --- 0.36684 0.39566 0.39993 0.41895 0.42512 Eigenvalues --- 0.42974 0.43745 0.45116 0.45738 0.46581 Eigenvalues --- 0.46645 0.47174 0.47396 0.47544 0.47724 Eigenvalues --- 0.48067 0.48657 0.49348 0.50030 0.52610 Eigenvalues --- 0.52950 0.53700 0.54933 0.56534 0.60588 Eigenvalues --- 0.62195 0.65651 1.29457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.29246298D-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=T Rises=F RFO-DIIS coefs: 0.53368 0.52442 0.03614 -0.06932 -0.02675 RFO-DIIS coefs: -0.00298 0.00480 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013615 RMS(Int)= 0.00000003 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 3.30029 0.00001 0.00001 0.00001 0.00002 3.30030 R2 3.24395 -0.00001 0.00001 -0.00003 -0.00001 3.24394 R3 2.55648 0.00000 0.00001 -0.00001 0.00000 2.55648 R4 2.52985 0.00000 -0.00001 0.00002 0.00000 2.52985 R5 2.65642 -0.00001 -0.00001 -0.00000 -0.00001 2.65641 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54865 -0.00000 0.00002 -0.00002 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00002 0.00001 -0.00000 2.73987 R9 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R10 2.44674 -0.00000 -0.00001 0.00001 -0.00000 2.44673 R11 2.60802 0.00000 0.00001 -0.00000 0.00000 2.60802 R12 2.49865 -0.00000 -0.00001 0.00000 -0.00000 2.49865 R13 2.49633 0.00000 -0.00001 0.00001 0.00000 2.49633 R14 2.56049 0.00001 0.00000 0.00000 0.00001 2.56050 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94040 0.00000 0.00002 -0.00002 0.00000 2.94041 R17 2.92465 -0.00001 0.00000 -0.00003 -0.00003 2.92462 R18 2.89465 -0.00001 0.00002 -0.00004 -0.00002 2.89464 R19 2.89262 -0.00001 0.00002 -0.00003 -0.00001 2.89261 R20 2.84783 -0.00000 0.00000 -0.00001 -0.00001 2.84783 R21 2.07010 0.00000 -0.00000 0.00001 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00001 -0.00000 2.06532 R23 2.05992 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63267 -0.00001 0.00000 -0.00002 -0.00001 2.63266 R25 2.63687 -0.00000 0.00001 -0.00001 0.00000 2.63687 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61474 0.00001 -0.00000 0.00001 0.00001 2.61475 R30 2.63010 -0.00000 -0.00000 -0.00000 -0.00001 2.63010 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78736 -0.00001 0.00001 -0.00002 -0.00001 2.78734 R34 2.62076 -0.00001 0.00000 -0.00001 -0.00001 2.62075 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61824 0.00000 0.00000 -0.00000 0.00000 2.61824 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04043 -0.00000 0.00000 -0.00001 -0.00000 2.04042 R40 2.64689 -0.00000 -0.00000 -0.00000 -0.00000 2.64689 R41 2.64633 -0.00002 0.00001 -0.00003 -0.00002 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61869 0.00001 -0.00001 0.00002 0.00001 2.61870 R44 2.04999 -0.00000 0.00001 -0.00001 -0.00000 2.04999 R45 2.62074 0.00001 -0.00001 0.00001 0.00001 2.62075 R46 2.04804 0.00000 -0.00000 0.00001 0.00001 2.04804 R47 2.64520 -0.00001 0.00001 -0.00002 -0.00002 2.64518 R48 2.04880 -0.00000 0.00000 -0.00001 -0.00000 2.04879 R49 2.64343 -0.00000 0.00000 -0.00000 -0.00000 2.64343 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71828 0.00000 -0.00000 0.00001 0.00001 2.71829 A1 1.55951 -0.00000 0.00001 -0.00001 -0.00001 1.55950 A2 1.87718 0.00000 0.00002 0.00001 0.00003 1.87721 A3 2.09689 -0.00000 -0.00001 -0.00000 -0.00002 2.09688 A4 1.91220 -0.00000 0.00001 -0.00002 -0.00001 1.91219 A5 2.26539 0.00000 0.00000 0.00002 0.00002 2.26541 A6 1.95188 -0.00000 0.00002 -0.00003 -0.00001 1.95187 A7 1.79208 0.00000 0.00001 -0.00000 0.00001 1.79209 A8 1.79090 -0.00000 0.00004 -0.00005 -0.00001 1.79089 A9 1.87121 0.00000 0.00001 0.00001 0.00002 1.87123 A10 1.90138 -0.00000 -0.00001 0.00001 0.00000 1.90138 A11 1.93030 -0.00000 -0.00001 -0.00001 -0.00002 1.93027 A12 1.92147 0.00000 -0.00001 0.00003 0.00002 1.92149 A13 1.90935 0.00000 0.00002 -0.00001 0.00001 1.90936 A14 1.92929 -0.00000 0.00001 -0.00003 -0.00002 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94732 0.00000 -0.00001 0.00002 0.00001 1.94733 A17 1.85792 0.00000 0.00000 0.00000 0.00001 1.85793 A18 1.91949 -0.00000 0.00000 -0.00001 -0.00001 1.91948 A19 1.91514 -0.00000 0.00001 -0.00003 -0.00002 1.91512 A20 1.88330 0.00000 -0.00001 0.00001 0.00000 1.88330 A21 1.92862 -0.00001 -0.00000 -0.00002 -0.00002 1.92860 A22 1.90037 0.00000 -0.00001 -0.00001 -0.00001 1.90036 A23 1.87848 0.00001 0.00000 0.00002 0.00003 1.87851 A24 1.89093 0.00000 0.00000 0.00000 0.00001 1.89094 A25 1.95276 0.00000 -0.00000 0.00000 -0.00000 1.95275 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13401 0.00002 0.00002 0.00001 0.00003 2.13404 A28 2.11407 -0.00001 -0.00002 -0.00001 -0.00002 2.11405 A29 2.03509 -0.00000 -0.00000 -0.00000 -0.00001 2.03509 A30 1.91357 0.00000 -0.00001 0.00002 0.00000 1.91357 A31 1.92924 -0.00000 0.00001 -0.00001 -0.00000 1.92923 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00001 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00001 0.00002 0.00001 1.98867 A37 2.11496 -0.00001 0.00001 -0.00003 -0.00002 2.11494 A38 2.17956 0.00001 0.00000 0.00001 0.00002 2.17957 A39 2.07464 0.00001 0.00001 -0.00001 0.00001 2.07465 A40 2.04825 -0.00001 -0.00001 0.00000 -0.00001 2.04824 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12721 0.00000 0.00000 0.00000 0.00000 2.12721 A43 2.06010 0.00000 -0.00002 0.00002 -0.00000 2.06010 A44 2.09584 -0.00000 0.00002 -0.00002 -0.00000 2.09584 A45 2.00293 -0.00000 -0.00001 0.00001 -0.00000 2.00293 A46 2.07411 -0.00000 0.00001 -0.00002 -0.00001 2.07409 A47 2.20611 0.00001 0.00000 0.00001 0.00001 2.20612 A48 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04293 A49 2.11545 -0.00000 -0.00000 -0.00000 -0.00001 2.11544 A50 2.12481 0.00000 -0.00000 0.00001 0.00001 2.12481 A51 2.06812 0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00001 -0.00001 -0.00000 2.12576 A53 2.08931 -0.00000 -0.00001 0.00001 -0.00000 2.08931 A54 1.92664 -0.00000 -0.00003 0.00004 0.00001 1.92665 A55 2.13898 -0.00000 0.00001 -0.00004 -0.00002 2.13895 A56 2.21756 0.00000 0.00002 -0.00000 0.00001 2.21757 A57 1.92176 0.00000 -0.00000 0.00001 0.00001 1.92177 A58 2.11128 -0.00000 0.00002 -0.00003 -0.00001 2.11127 A59 2.25010 0.00000 -0.00001 0.00001 -0.00000 2.25010 A60 2.06733 0.00000 0.00000 0.00000 0.00001 2.06734 A61 2.08311 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13275 -0.00000 -0.00001 0.00000 -0.00000 2.13275 A63 2.11977 0.00001 -0.00001 0.00003 0.00002 2.11979 A64 2.08309 -0.00000 0.00001 -0.00002 -0.00001 2.08308 A65 2.08032 -0.00000 0.00000 -0.00001 -0.00001 2.08031 A66 2.00274 -0.00000 -0.00003 0.00003 -0.00000 2.00274 A67 2.12432 0.00000 0.00001 -0.00001 0.00001 2.12433 A68 2.15611 0.00000 0.00002 -0.00002 -0.00001 2.15610 A69 2.10623 0.00000 -0.00000 0.00001 0.00001 2.10623 A70 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07818 -0.00000 0.00001 -0.00001 -0.00000 2.07818 A72 2.10427 0.00000 -0.00001 0.00001 0.00000 2.10427 A73 2.07445 -0.00000 -0.00000 -0.00000 -0.00001 2.07445 A74 2.10446 0.00000 0.00001 -0.00001 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00001 0.00001 2.10435 A77 2.09105 -0.00000 -0.00000 -0.00000 -0.00001 2.09104 A78 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08934 A79 2.10369 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09016 -0.00000 -0.00000 -0.00000 -0.00001 2.09015 A81 2.09842 -0.00000 -0.00000 -0.00000 -0.00001 2.09841 A82 2.09117 -0.00001 -0.00001 -0.00000 -0.00001 2.09116 A83 2.09360 0.00001 0.00001 0.00001 0.00001 2.09361 A84 3.14016 0.00005 0.00044 0.00019 0.00063 3.14079 A85 3.14142 -0.00001 -0.00013 0.00008 -0.00005 3.14137 D1 0.00645 0.00000 -0.00004 0.00008 0.00005 0.00650 D2 -3.13341 0.00000 -0.00002 0.00006 0.00003 -3.13337 D3 -0.00673 -0.00000 0.00003 -0.00006 -0.00003 -0.00676 D4 3.12555 -0.00000 0.00002 -0.00005 -0.00003 3.12552 D5 -2.88233 0.00000 0.00019 0.00003 0.00022 -2.88211 D6 -0.80341 0.00001 0.00018 0.00008 0.00026 -0.80315 D7 1.32041 0.00000 0.00017 0.00004 0.00021 1.32063 D8 3.02879 0.00000 -0.00003 0.00009 0.00006 3.02885 D9 0.01516 0.00000 -0.00003 0.00012 0.00009 0.01525 D10 -1.02205 0.00000 -0.00011 0.00005 -0.00005 -1.02210 D11 1.05281 -0.00000 -0.00011 0.00004 -0.00007 1.05274 D12 3.12420 0.00000 -0.00010 0.00005 -0.00006 3.12414 D13 1.96239 0.00000 -0.00011 0.00002 -0.00009 1.96230 D14 -2.24594 -0.00000 -0.00011 0.00001 -0.00010 -2.24604 D15 -0.17455 0.00000 -0.00010 0.00001 -0.00009 -0.17464 D16 -0.02114 -0.00000 0.00003 -0.00013 -0.00010 -0.02124 D17 3.12587 -0.00000 0.00002 -0.00010 -0.00008 3.12579 D18 -3.01859 -0.00000 0.00003 -0.00010 -0.00007 -3.01867 D19 0.12841 -0.00000 0.00003 -0.00007 -0.00005 0.12836 D20 -0.00419 -0.00000 0.00004 -0.00008 -0.00005 -0.00424 D21 3.13559 -0.00000 0.00002 -0.00005 -0.00003 3.13556 D22 -0.00124 0.00000 -0.00001 0.00004 0.00002 -0.00121 D23 -3.13415 0.00000 -0.00003 0.00006 0.00003 -3.13412 D24 -0.00477 -0.00000 0.00003 -0.00007 -0.00004 -0.00482 D25 3.13131 -0.00000 0.00001 -0.00005 -0.00004 3.13127 D26 0.01680 0.00000 -0.00001 0.00008 0.00007 0.01687 D27 -3.13051 0.00000 -0.00001 0.00005 0.00004 -3.13046 D28 -0.00736 -0.00000 -0.00001 -0.00000 -0.00001 -0.00737 D29 3.13986 -0.00000 0.00000 -0.00002 -0.00002 3.13984 D30 -0.90956 0.00000 0.00002 0.00001 0.00004 -0.90953 D31 1.23906 -0.00000 0.00002 0.00001 0.00004 1.23910 D32 -2.99369 0.00000 0.00001 0.00004 0.00005 -2.99364 D33 -2.97550 0.00000 0.00003 -0.00002 0.00001 -2.97549 D34 -0.82687 -0.00000 0.00003 -0.00002 0.00001 -0.82686 D35 1.22356 0.00000 0.00002 0.00001 0.00003 1.22359 D36 1.18431 -0.00000 0.00002 0.00000 0.00002 1.18433 D37 -2.95025 -0.00000 0.00002 0.00000 0.00002 -2.95023 D38 -0.89982 0.00000 0.00000 0.00003 0.00004 -0.89978 D39 1.29240 -0.00000 -0.00000 -0.00002 -0.00002 1.29238 D40 -0.78818 -0.00000 0.00001 -0.00000 0.00000 -0.78817 D41 -2.89795 -0.00000 0.00000 -0.00000 -0.00000 -2.89795 D42 -2.94350 -0.00000 -0.00000 0.00002 0.00002 -2.94348 D43 1.25910 0.00000 0.00000 0.00004 0.00004 1.25915 D44 -0.85067 0.00000 -0.00000 0.00004 0.00004 -0.85063 D45 -0.83203 0.00000 0.00002 0.00000 0.00002 -0.83200 D46 -2.91261 0.00000 0.00002 0.00002 0.00005 -2.91256 D47 1.26080 0.00000 0.00002 0.00002 0.00004 1.26085 D48 -3.03560 0.00000 0.00001 0.00000 0.00001 -3.03559 D49 0.10948 0.00000 -0.00004 0.00007 0.00003 0.10951 D50 1.19035 0.00000 -0.00000 -0.00000 -0.00000 1.19034 D51 -1.94775 0.00000 -0.00005 0.00007 0.00001 -1.94774 D52 -0.92832 -0.00000 -0.00000 -0.00001 -0.00002 -0.92833 D53 2.21677 -0.00000 -0.00006 0.00006 -0.00000 2.21677 D54 1.10996 0.00000 0.00003 -0.00005 -0.00001 1.10994 D55 -0.99027 0.00000 0.00003 -0.00004 -0.00001 -0.99028 D56 -3.08484 0.00000 0.00003 -0.00004 -0.00001 -3.08485 D57 -1.05458 -0.00000 0.00004 -0.00007 -0.00003 -1.05461 D58 3.12838 -0.00000 0.00004 -0.00006 -0.00002 3.12836 D59 1.03381 -0.00000 0.00004 -0.00006 -0.00002 1.03379 D60 -3.12364 0.00000 0.00005 -0.00006 -0.00001 -3.12366 D61 1.05932 0.00000 0.00005 -0.00005 -0.00001 1.05931 D62 -1.03525 0.00000 0.00004 -0.00005 -0.00001 -1.03526 D63 1.86264 0.00000 0.00005 0.00003 0.00008 1.86272 D64 -1.27703 0.00000 0.00007 0.00000 0.00007 -1.27696 D65 -2.26098 0.00000 0.00005 0.00003 0.00009 -2.26089 D66 0.88255 0.00000 0.00007 0.00001 0.00007 0.88262 D67 -0.17243 -0.00000 0.00006 0.00000 0.00006 -0.17236 D68 2.97110 -0.00000 0.00008 -0.00002 0.00005 2.97115 D69 0.00876 -0.00000 0.00002 -0.00003 -0.00001 0.00875 D70 -3.14094 0.00000 -0.00003 0.00004 0.00001 -3.14093 D71 -3.13618 -0.00000 0.00007 -0.00009 -0.00002 -3.13620 D72 -0.00269 -0.00000 0.00003 -0.00003 -0.00000 -0.00270 D73 3.13847 -0.00000 0.00001 -0.00002 -0.00001 3.13846 D74 0.00625 0.00000 0.00001 -0.00000 0.00000 0.00625 D75 0.00018 0.00000 -0.00004 0.00005 0.00001 0.00018 D76 -3.13204 0.00000 -0.00004 0.00006 0.00002 -3.13202 D77 3.13668 0.00000 -0.00004 0.00006 0.00002 3.13670 D78 -0.00283 0.00000 -0.00003 0.00005 0.00002 -0.00281 D79 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D80 -3.13643 0.00000 0.00001 -0.00001 -0.00000 -3.13643 D81 0.00175 0.00000 0.00003 -0.00003 -0.00001 0.00174 D82 -3.14010 0.00000 0.00001 -0.00000 0.00000 -3.14010 D83 3.13378 -0.00000 0.00003 -0.00005 -0.00002 3.13376 D84 -0.00807 -0.00000 0.00001 -0.00002 -0.00001 -0.00808 D85 0.00603 -0.00000 -0.00001 0.00003 0.00001 0.00605 D86 -3.12529 0.00000 -0.00001 0.00002 0.00001 -3.12528 D87 3.13818 -0.00000 -0.00000 0.00000 0.00000 3.13818 D88 0.00686 0.00000 0.00000 -0.00000 0.00000 0.00686 D89 -2.95243 -0.00000 0.00004 -0.00002 0.00002 -2.95240 D90 0.18953 -0.00000 0.00007 -0.00006 0.00001 0.18954 D91 0.19896 -0.00000 0.00003 0.00001 0.00004 0.19899 D92 -2.94227 -0.00000 0.00006 -0.00004 0.00002 -2.94225 D93 3.14053 0.00000 0.00001 -0.00001 0.00000 3.14053 D94 -0.00097 -0.00000 -0.00001 0.00001 -0.00000 -0.00097 D95 -0.00316 0.00000 0.00000 0.00000 0.00001 -0.00315 D96 3.13853 0.00000 -0.00002 0.00003 0.00000 3.13854 D97 3.14034 -0.00000 -0.00003 0.00003 0.00000 3.14034 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00134 D99 -0.00100 -0.00000 -0.00000 -0.00000 -0.00001 -0.00100 D100 3.14050 -0.00000 0.00002 -0.00003 -0.00000 3.14050 D101 -3.13237 -0.00000 0.00002 -0.00003 -0.00001 -3.13238 D102 0.02373 -0.00000 0.00003 -0.00003 -0.00000 0.02373 D103 0.00885 0.00000 -0.00001 0.00001 0.00001 0.00886 D104 -3.11822 0.00000 -0.00000 0.00001 0.00001 -3.11821 D105 3.13395 0.00000 -0.00002 0.00003 0.00001 3.13396 D106 -0.00543 0.00000 -0.00002 0.00003 0.00001 -0.00543 D107 -0.00729 -0.00000 0.00001 -0.00002 -0.00001 -0.00729 D108 3.13652 -0.00000 0.00001 -0.00002 -0.00001 3.13651 D109 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D110 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12277 -0.00000 0.00000 -0.00001 -0.00001 3.12276 D112 -0.01181 0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00138 0.00000 -0.00000 0.00001 0.00001 0.00139 D114 -3.13881 -0.00000 0.00000 -0.00001 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00001 0.00001 3.14074 D116 0.00053 -0.00000 0.00000 -0.00001 -0.00000 0.00053 D117 -0.00154 0.00000 -0.00000 0.00001 0.00000 -0.00154 D118 -3.13973 0.00000 -0.00001 0.00002 0.00001 -3.13972 D119 3.13309 0.00000 0.00000 -0.00001 -0.00000 3.13309 D120 -0.00510 0.00000 -0.00000 0.00001 0.00000 -0.00509 D121 0.00308 -0.00000 0.00000 -0.00001 -0.00001 0.00308 D122 3.14126 -0.00000 0.00001 -0.00002 -0.00001 3.14125 D123 -3.13989 0.00000 -0.00001 0.00001 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000961 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-2.124274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744553 -1.571453 2.611276 2 9 0 -3.549415 -0.897140 1.751098 3 9 0 -6.947264 -0.978504 -1.464673 4 8 0 -0.786363 0.288465 -1.238340 5 7 0 -2.180544 2.002305 0.773453 6 7 0 1.563287 -1.046940 0.241399 7 7 0 -1.974281 2.736736 -0.338759 8 7 0 -3.799200 3.473176 0.761942 9 7 0 8.678250 0.816014 -1.719511 10 6 0 -1.504023 -0.188430 -0.127681 11 6 0 -0.870735 -1.550104 0.279644 12 6 0 -1.369822 0.828284 1.031405 13 6 0 -2.977471 -0.400361 -0.488756 14 6 0 -0.778355 -2.495433 -0.920717 15 6 0 0.492198 -1.365212 0.895511 16 6 0 -3.933598 -0.749678 0.462375 17 6 0 -3.426562 -0.254354 -1.801789 18 6 0 2.659942 -0.941203 1.072578 19 6 0 -5.271394 -0.949378 0.170902 20 6 0 -4.760807 -0.446715 -2.147997 21 6 0 -3.278704 2.444506 1.406898 22 6 0 2.403304 -1.186699 2.393819 23 6 0 -5.659386 -0.790743 -1.151077 24 6 0 3.963405 -0.574849 0.487436 25 6 0 -2.968339 3.607725 -0.299886 26 6 0 5.148996 -0.668538 1.227354 27 6 0 4.018630 -0.122794 -0.836810 28 6 0 6.363624 -0.309740 0.664977 29 6 0 5.229484 0.236941 -1.409304 30 6 0 6.405862 0.145816 -0.657914 31 6 0 7.664715 0.517167 -1.246596 32 1 0 -1.528588 -1.982735 1.041273 33 1 0 -0.322135 1.130892 1.103907 34 1 0 -1.694193 0.405491 1.982338 35 1 0 -0.108940 -2.071965 -1.670026 36 1 0 -1.764280 -2.646561 -1.366280 37 1 0 -0.385617 -3.463902 -0.603797 38 1 0 -1.010287 1.228980 -1.350776 39 1 0 -2.700463 0.008186 -2.562232 40 1 0 -5.980341 -1.215635 0.944526 41 1 0 -5.107703 -0.334347 -3.167940 42 1 0 -3.645693 1.993682 2.318505 43 1 0 3.080975 -1.154757 3.233814 44 1 0 -3.090385 4.364552 -1.061071 45 1 0 5.128811 -1.037123 2.247424 46 1 0 3.098600 -0.056955 -1.405830 47 1 0 7.280564 -0.385171 1.238532 48 1 0 5.271286 0.589316 -2.433847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430888 0.000000 3 F 8.725194 4.679015 0.000000 4 O 4.541205 4.239912 6.293898 0.000000 5 N 4.970467 3.352071 6.051120 2.988026 0.000000 6 N 2.561593 5.333043 8.680141 3.081199 4.857700 7 N 5.886871 4.478125 6.308824 2.866081 1.348684 8 N 7.036619 4.487815 5.889446 4.818786 2.187153 9 N 9.348757 12.825592 15.730287 9.491508 11.204266 10 C 3.804042 2.866306 5.660445 1.405713 2.463543 11 C 2.836569 3.125199 6.347722 2.385735 3.818254 12 C 3.567256 2.871528 6.372029 2.404906 1.449874 13 C 4.983484 2.364499 4.128671 2.416053 2.828616 14 C 3.955750 4.167963 6.375924 2.801970 5.006595 15 C 1.746445 4.157614 7.814449 2.987086 4.301003 16 C 5.213270 1.352830 3.584419 3.724951 3.277709 17 C 6.213542 3.612655 3.610178 2.753685 3.643754 18 C 2.536439 6.246474 9.936672 4.327752 5.673097 19 C 6.521812 2.337726 2.341899 4.861453 4.316115 20 C 7.363743 4.107712 2.351665 4.142967 4.603295 21 C 5.810770 3.370216 5.781111 4.225821 1.342665 22 C 1.716618 5.994314 10.117531 5.053975 5.814379 23 C 7.468283 3.589697 1.338741 4.991860 4.858732 24 C 3.983080 7.625168 11.091275 5.126784 6.668707 25 C 7.006021 4.983773 6.182400 4.081569 2.085678 26 C 4.704213 8.717163 12.396072 6.497999 7.814192 27 C 4.970663 8.035682 11.017136 4.839247 6.748241 28 C 6.078977 9.989646 13.496755 7.423124 8.852126 29 C 6.288876 9.399114 12.237384 6.018496 7.923980 30 C 6.759219 10.295564 13.424640 7.217018 8.900660 31 C 8.193544 11.693722 14.689947 8.454176 10.159496 32 H 2.793068 2.401273 6.053949 3.302406 4.046891 33 H 3.273019 3.866149 7.412118 2.532057 2.079002 34 H 3.201774 2.278632 6.433668 3.348226 2.061008 35 H 4.394146 4.992111 6.928240 2.493368 5.182838 36 H 4.824008 3.995651 5.445679 3.096299 5.134559 37 H 3.898121 4.705679 7.069195 3.826683 5.915911 38 H 5.159433 4.537530 6.335113 0.973320 2.545562 39 H 6.413157 4.488335 4.495944 2.344147 3.920921 40 H 6.937497 2.580969 2.606801 5.831349 4.982255 41 H 8.317372 5.190562 2.588444 4.773388 5.437166 42 H 5.663053 2.947553 5.834954 4.871825 2.129301 43 H 2.453580 6.799035 11.075759 6.085996 6.610901 44 H 7.964235 5.983678 6.602020 4.685555 3.126259 45 H 4.431661 8.693534 12.633871 6.992640 8.052167 46 H 4.896160 7.407307 10.088216 3.903883 6.071177 47 H 6.783151 10.854183 14.494498 8.465458 9.768772 48 H 7.114317 9.875631 12.356793 6.181817 8.234870 6 7 8 9 10 6 N 0.000000 7 N 5.212213 0.000000 8 N 7.032687 2.254821 0.000000 9 N 7.611732 10.912014 12.996341 0.000000 10 C 3.206501 2.970234 4.412100 10.354782 0.000000 11 C 2.485779 4.469590 5.834541 10.038837 1.555997 12 C 3.569832 2.425883 3.601380 10.417842 1.547643 13 C 4.644316 3.297008 4.152562 11.783469 1.531776 14 C 2.988633 5.398565 6.897908 10.051424 2.545145 15 C 1.294755 4.942966 6.468689 8.866089 2.533108 16 C 5.509350 4.078703 4.235598 12.894600 2.562420 17 C 5.449899 3.632657 4.539389 12.152322 2.550126 18 C 1.380105 6.082362 7.829671 6.863206 4.398397 19 C 6.835741 4.971734 4.698475 14.187418 3.855033 20 C 6.787020 4.601351 4.975739 13.505048 3.841227 21 C 6.082225 2.198690 1.321002 12.465760 3.526581 22 C 2.314751 6.482559 7.927706 7.765648 4.756229 23 C 7.360138 5.165556 5.030004 14.438580 4.321708 24 C 2.458450 6.848745 8.758990 5.388402 5.515475 25 C 6.518784 1.322228 1.354959 12.060350 4.072428 26 C 3.737995 8.049203 9.871202 4.831515 6.806563 27 C 2.836423 6.658824 8.752455 4.834519 5.568381 28 C 4.875051 8.933596 10.844484 3.508646 7.908406 29 C 4.220684 7.699953 9.833853 3.510775 6.867577 30 C 5.067738 8.777330 10.827309 2.596131 7.934681 31 C 6.472093 9.932819 12.008063 1.157675 9.263671 32 H 3.327942 4.937260 5.916137 10.937754 2.141633 33 H 3.006940 2.718383 4.206331 9.438101 2.157378 34 H 3.968829 3.301612 3.915496 11.020880 2.200247 35 H 2.738716 5.326854 7.090915 9.249734 2.805849 36 H 4.026924 5.484504 6.791274 11.007299 2.764827 37 H 3.217808 6.406403 7.851168 10.085444 3.493742 38 H 3.786570 2.055916 4.156685 9.704342 1.936179 39 H 5.210873 3.593905 4.925800 11.438439 2.719773 40 H 7.578204 5.772051 5.174520 15.036588 4.716164 41 H 7.525522 5.220550 5.626133 13.909485 4.717094 42 H 6.379124 3.225957 2.152987 13.021984 3.915634 43 H 3.357015 7.311813 8.652441 7.729738 5.766771 44 H 7.255159 2.101716 2.149499 12.309607 4.910947 45 H 4.091112 8.448921 10.112311 5.636417 7.096189 46 H 2.459801 5.888757 8.046161 5.656233 4.778607 47 H 5.841188 9.893750 11.742025 3.485167 8.892368 48 H 4.856288 7.842132 10.040092 3.488420 7.199174 11 12 13 14 15 11 C 0.000000 12 C 2.543810 0.000000 13 C 2.520056 2.530809 0.000000 14 C 1.530701 3.899707 3.067903 0.000000 15 C 1.507005 2.880453 3.858203 2.488048 0.000000 16 C 3.170994 3.063774 1.393144 3.862145 4.489338 17 C 3.541693 3.664598 1.395370 3.579347 4.885296 18 C 3.669494 4.401338 5.874580 4.267404 2.215908 19 C 4.442803 4.372964 2.449215 4.875379 5.823828 20 C 4.716309 4.820063 2.436292 4.643639 6.140084 21 C 4.798534 2.529229 3.431838 6.006041 5.384716 22 C 3.914222 4.489188 6.154697 4.777225 2.434979 23 C 5.055173 5.077878 2.789935 5.175278 6.508496 24 C 4.935911 5.541480 7.011359 5.306206 3.583362 25 C 5.598126 3.471727 4.012545 6.513832 6.175306 26 C 6.157311 6.691327 8.310019 6.563935 4.720301 27 C 5.214362 5.781885 7.010250 5.352338 4.120711 28 C 7.350029 7.825314 9.412510 7.635413 5.969992 29 C 6.577138 7.060991 8.282975 6.618059 5.506446 30 C 7.530208 7.986290 9.400737 7.658866 6.298235 31 C 8.913861 9.322496 10.708515 8.970361 7.718612 32 H 1.095454 2.815517 2.635177 2.162201 2.118055 33 H 2.857992 1.092921 3.454290 4.178214 2.633838 34 H 2.720589 1.090066 2.898707 4.204979 3.016105 35 H 2.157286 4.159207 3.523936 1.090369 2.728158 36 H 2.170186 4.240170 2.699499 1.092436 3.442273 37 H 2.162967 4.697383 4.014501 1.092068 2.724515 38 H 3.225066 2.442255 2.695857 3.756327 3.746077 39 H 3.721886 3.918851 2.131419 3.557693 4.902580 40 H 5.163528 5.044011 3.425814 5.672537 6.474453 41 H 5.596052 5.740903 3.423489 5.335125 6.995227 42 H 4.941232 2.862581 3.749490 6.234288 5.516269 43 H 4.949690 5.347209 7.150622 5.826831 3.494813 44 H 6.458136 4.454658 4.800489 7.240482 7.035148 45 H 6.334813 6.869547 8.579274 6.859912 4.840815 46 H 4.563544 5.166290 6.154477 4.605679 3.714974 47 H 8.289765 8.737537 10.402453 8.605912 6.867318 48 H 7.047310 7.494624 8.532574 6.957254 6.143654 16 17 18 19 20 16 C 0.000000 17 C 2.372524 0.000000 18 C 6.624485 6.766039 0.000000 19 C 1.383667 2.788901 7.982429 0.000000 20 C 2.755014 1.391787 8.104575 2.427068 0.000000 21 C 3.394675 4.195400 6.844144 4.125160 4.815918 22 C 6.639111 7.242909 1.368141 7.993665 8.514702 23 C 2.362892 2.386764 8.612694 1.386842 1.385514 24 C 7.898978 7.743054 1.474999 9.247810 9.114483 25 C 4.527662 4.169093 7.365729 5.127660 4.802806 26 C 9.115114 9.104255 2.508724 10.477571 10.471218 27 C 8.082004 7.508621 2.482255 9.381006 8.882716 28 C 10.308606 10.096323 3.779172 11.663056 11.475388 29 C 9.404184 8.678857 3.761689 10.685169 10.040865 30 C 10.438458 9.906824 4.267099 11.757751 11.281221 31 C 11.791791 11.131932 5.705538 13.095914 12.495407 32 H 2.763988 3.830485 4.316196 3.979193 4.793542 33 H 4.121987 4.472074 3.631438 5.449146 5.724119 34 H 2.942726 4.213800 4.647552 4.232415 5.214407 35 H 4.574231 3.785193 4.057981 5.594654 4.950733 36 H 3.412929 2.945421 5.331980 4.188461 3.798628 37 H 4.592592 4.580800 4.295308 5.549216 5.534461 38 H 3.968419 2.870902 4.904377 5.021731 4.184485 39 H 3.353092 1.083707 6.545771 3.872548 2.150242 40 H 2.153775 3.871446 8.645589 1.082587 3.412067 41 H 3.837995 2.167718 8.870545 3.398958 1.083165 42 H 3.324775 4.698777 7.065899 3.989575 5.210437 43 H 7.553092 8.277443 2.212197 8.898634 9.537230 44 H 5.402521 4.689986 8.109855 5.874726 5.207687 45 H 9.241011 9.497540 2.735832 10.605843 10.838489 46 H 7.309026 6.540144 2.667737 8.563837 7.903986 47 H 11.246898 11.131182 4.656915 12.609909 12.508676 48 H 9.742222 8.761498 4.632129 10.968154 10.089497 21 22 23 24 25 21 C 0.000000 22 C 6.815048 0.000000 23 C 4.762113 8.816464 0.000000 24 C 7.900004 2.538222 9.763680 0.000000 25 C 2.088664 7.687464 5.226163 8.134057 0.000000 26 C 8.986068 3.027864 11.067656 1.400672 9.301077 27 C 8.054585 3.765387 9.706128 1.400368 7.938690 28 C 10.055387 4.409318 12.168902 2.421333 10.166761 29 C 9.230038 4.947504 10.940307 2.420657 8.932934 30 C 10.165542 5.206645 12.111589 2.792272 9.999433 31 C 11.424276 6.621045 13.388481 4.230728 11.113490 32 H 4.774626 4.233536 4.826048 5.696566 5.926622 33 H 3.249414 3.803041 6.104416 4.653541 3.886867 34 H 2.645636 4.415186 5.193459 5.933314 4.133558 35 H 6.317704 4.859002 5.719991 4.845616 6.504793 36 H 5.991908 5.799853 4.319980 6.366682 6.457790 37 H 6.879108 4.685023 5.937839 5.333987 7.534635 38 H 3.772001 5.613386 5.072799 5.600932 3.255268 39 H 4.692974 7.213781 3.374147 7.351704 4.259888 40 H 4.572664 8.508043 2.162198 9.974850 5.821127 41 H 5.656536 9.384822 2.140184 9.782874 5.323771 42 H 1.081180 6.834535 4.883235 8.237023 3.149590 43 H 7.532452 1.079745 9.785382 2.942374 8.471274 44 H 3.132557 8.540098 5.760636 8.749372 1.080316 45 H 9.138629 2.733531 11.313519 2.160885 9.676118 46 H 7.405319 4.024561 8.792364 2.144891 7.173615 47 H 10.933141 5.075904 13.164993 3.406415 11.106303 48 H 9.554862 5.889475 11.091873 3.405838 9.030837 26 27 28 29 30 26 C 0.000000 27 C 2.415852 0.000000 28 C 1.385758 2.790933 0.000000 29 C 2.788967 1.386840 2.426474 0.000000 30 C 2.407721 2.408949 1.399770 1.398841 0.000000 31 C 3.722253 3.724434 2.455754 2.456695 1.438457 32 H 6.808221 6.144770 8.076355 7.523551 8.388889 33 H 5.760769 4.917352 6.853280 6.159209 7.024267 34 H 6.967983 6.392420 8.196061 7.711612 8.523454 35 H 6.165251 4.640081 7.102940 5.822181 6.955974 36 H 7.644142 6.331808 8.697676 7.564996 8.663162 37 H 6.465224 5.533055 7.557168 6.773068 7.691371 38 H 6.941477 5.232729 7.797786 6.318410 7.526790 39 H 8.742593 6.938332 9.626714 8.016585 9.304329 40 H 11.146365 10.215032 12.380318 11.546024 12.563415 41 H 11.163788 9.421724 12.094759 10.501267 11.793768 42 H 9.253356 8.554375 10.403189 9.785268 10.644597 43 H 2.922157 4.302804 4.253088 5.302024 5.281279 44 H 9.922514 8.409795 10.686745 9.294012 10.398989 45 H 1.084806 3.403086 2.134944 3.873633 3.386915 46 H 3.392907 1.083778 3.874600 2.151059 3.396834 47 H 2.150349 3.875061 1.084175 3.406609 2.154892 48 H 3.873183 2.150994 3.406496 1.084253 2.153577 31 32 33 34 35 31 C 0.000000 32 H 9.797993 0.000000 33 H 8.348131 3.339780 0.000000 34 H 9.900891 2.572286 1.783366 0.000000 35 H 8.204426 3.061781 4.242458 4.689411 0.000000 36 H 9.946328 2.508491 4.738223 4.531355 1.778362 37 H 9.003886 2.491283 4.902287 4.834529 1.775073 38 H 8.704780 4.038026 2.551204 3.500787 3.436653 39 H 10.460730 4.280457 4.511927 4.671567 3.440792 40 H 13.928072 4.518397 6.127552 4.698528 6.484022 41 H 12.944161 5.765824 6.580065 6.222922 5.500063 42 H 11.950539 4.682452 3.642211 2.538447 6.704215 43 H 6.624204 5.171156 4.619724 5.177142 5.921526 44 H 11.424052 6.866376 4.775656 5.185157 7.119592 45 H 4.588551 6.831540 5.976682 6.978882 6.622035 46 H 4.604821 5.577437 4.405812 5.887648 3.797154 47 H 2.671638 8.955014 7.753554 9.040169 8.118482 48 H 2.672690 8.057927 6.640434 8.249508 6.050841 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948235 4.792842 0.000000 39 H 3.058500 4.609704 2.411360 0.000000 40 H 5.016229 6.225186 5.995498 4.955067 0.000000 41 H 4.446436 6.218283 4.747093 2.505796 4.295409 42 H 6.216849 6.996654 4.581895 5.353246 4.199775 43 H 6.845644 5.663627 6.590834 8.268713 9.346229 44 H 7.141947 8.295153 3.773930 4.624224 6.596420 45 H 7.947569 6.665406 7.467984 9.247864 11.186719 46 H 5.509557 4.938655 4.305765 5.913598 9.449544 47 H 9.680296 8.464225 8.834490 10.687443 13.290136 48 H 7.817275 7.195708 6.406276 7.993934 11.885721 41 42 43 44 45 41 H 0.000000 42 H 6.136633 0.000000 43 H 10.426407 7.483217 0.000000 44 H 5.530652 4.165444 9.327084 0.000000 45 H 11.601994 9.283467 2.276057 10.376869 0.000000 46 H 8.397939 7.972532 4.767785 7.613942 4.292872 47 H 13.148716 11.234251 4.712744 11.636349 2.464334 48 H 10.445834 10.201452 6.321522 9.276554 4.957812 46 47 48 46 H 0.000000 47 H 4.958750 0.000000 48 H 2.488986 4.298045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891576 0.0619906 0.0599756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3305720103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000012 -0.000003 -0.000013 Rot= 1.000000 -0.000002 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2464 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001735 0.000000345 0.000002592 2 9 -0.000002076 -0.000002334 0.000000473 3 9 -0.000001277 0.000001672 -0.000001975 4 8 -0.000003687 0.000001180 0.000002945 5 7 -0.000009984 -0.000006018 -0.000002414 6 7 -0.000004683 0.000001481 0.000000596 7 7 -0.000000595 0.000005574 0.000007966 8 7 0.000000352 -0.000004357 0.000004288 9 7 0.000000596 0.000004313 0.000004111 10 6 0.000002485 0.000001588 -0.000002021 11 6 0.000001226 -0.000000217 -0.000001058 12 6 0.000001525 -0.000002039 -0.000001472 13 6 -0.000001219 -0.000000979 0.000006857 14 6 0.000000809 0.000002791 -0.000000828 15 6 0.000000529 -0.000003131 -0.000010871 16 6 0.000005426 -0.000000150 -0.000006390 17 6 -0.000001425 0.000002269 -0.000000036 18 6 0.000006389 0.000001352 0.000002391 19 6 -0.000004892 -0.000000343 -0.000004868 20 6 0.000002709 0.000002542 -0.000001792 21 6 0.000004891 0.000004211 0.000011919 22 6 -0.000002526 -0.000005689 -0.000004069 23 6 0.000001020 -0.000000806 0.000004412 24 6 -0.000001275 -0.000000863 -0.000001760 25 6 0.000003791 -0.000000313 -0.000004527 26 6 -0.000004539 -0.000001368 -0.000001472 27 6 0.000000761 -0.000001212 0.000005947 28 6 0.000002802 0.000001924 -0.000004789 29 6 0.000001159 0.000003237 -0.000001406 30 6 -0.000000817 0.000000910 0.000007494 31 6 0.000000596 -0.000000659 -0.000005983 32 1 -0.000000094 -0.000002432 -0.000002321 33 1 -0.000000487 -0.000000070 0.000002316 34 1 0.000000311 -0.000003131 0.000000107 35 1 -0.000000218 0.000001323 -0.000002585 36 1 -0.000000399 0.000000934 -0.000003649 37 1 0.000000778 0.000000115 -0.000004112 38 1 0.000001778 0.000000679 0.000001992 39 1 -0.000000264 0.000002638 -0.000000591 40 1 0.000000810 -0.000001378 -0.000001562 41 1 0.000000283 0.000003167 0.000000219 42 1 -0.000000314 -0.000006295 0.000001897 43 1 -0.000000622 -0.000004123 -0.000001174 44 1 -0.000000781 0.000001377 0.000005024 45 1 0.000000228 -0.000001925 -0.000000940 46 1 -0.000000899 0.000001991 -0.000000230 47 1 -0.000000650 -0.000000699 -0.000000773 48 1 0.000000731 0.000002917 0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011919 RMS 0.000003232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007624 RMS 0.000001521 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= -1.98D-08 DEPred=-2.12D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 8.52D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00315 0.00372 0.00516 0.00749 0.00820 Eigenvalues --- 0.00969 0.01090 0.01285 0.01475 0.01528 Eigenvalues --- 0.01639 0.01659 0.01765 0.01809 0.02021 Eigenvalues --- 0.02091 0.02102 0.02149 0.02155 0.02176 Eigenvalues --- 0.02184 0.02185 0.02193 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02279 Eigenvalues --- 0.02289 0.02395 0.02480 0.02499 0.02549 Eigenvalues --- 0.02763 0.03705 0.04096 0.04878 0.05129 Eigenvalues --- 0.05475 0.05648 0.05740 0.05847 0.06436 Eigenvalues --- 0.07088 0.07889 0.08283 0.09268 0.12536 Eigenvalues --- 0.14689 0.15812 0.15901 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16028 0.16050 0.16199 0.16909 Eigenvalues --- 0.17530 0.19135 0.20364 0.21955 0.22307 Eigenvalues --- 0.22632 0.23092 0.23575 0.23993 0.24059 Eigenvalues --- 0.24199 0.24608 0.24648 0.24934 0.24992 Eigenvalues --- 0.25004 0.25167 0.25641 0.25959 0.27000 Eigenvalues --- 0.28107 0.28968 0.29261 0.29680 0.30687 Eigenvalues --- 0.31482 0.32730 0.33078 0.33951 0.34397 Eigenvalues --- 0.34485 0.34568 0.34579 0.34865 0.35236 Eigenvalues --- 0.35372 0.35454 0.35481 0.35513 0.35557 Eigenvalues --- 0.35613 0.35701 0.35894 0.36047 0.36195 Eigenvalues --- 0.36712 0.39605 0.39990 0.41896 0.42495 Eigenvalues --- 0.42978 0.43728 0.45187 0.45680 0.46039 Eigenvalues --- 0.46640 0.46985 0.47311 0.47446 0.47604 Eigenvalues --- 0.47947 0.48176 0.49363 0.49886 0.52425 Eigenvalues --- 0.52831 0.53738 0.54965 0.56592 0.61113 Eigenvalues --- 0.62419 0.65756 1.29456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.61879883D-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: 0.89291 0.10709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30030 0.00000 -0.00000 0.00002 0.00002 3.30032 R2 3.24394 -0.00000 0.00000 -0.00001 -0.00001 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52985 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65641 -0.00000 0.00000 -0.00001 -0.00001 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53727 R10 2.44673 -0.00000 0.00000 -0.00000 -0.00000 2.44673 R11 2.60802 0.00000 -0.00000 0.00001 0.00001 2.60803 R12 2.49865 -0.00000 0.00000 -0.00001 -0.00001 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49634 R14 2.56050 0.00000 -0.00000 0.00001 0.00001 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92462 -0.00000 0.00000 -0.00001 -0.00001 2.92461 R18 2.89464 0.00000 0.00000 -0.00001 -0.00001 2.89463 R19 2.89261 -0.00000 0.00000 -0.00001 -0.00001 2.89260 R20 2.84783 -0.00000 0.00000 -0.00001 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05992 R24 2.63266 -0.00000 0.00000 -0.00001 -0.00001 2.63265 R25 2.63687 0.00000 -0.00000 0.00000 0.00000 2.63687 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61475 0.00000 -0.00000 0.00001 0.00001 2.61476 R30 2.63010 -0.00000 0.00000 -0.00001 -0.00001 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00001 -0.00001 2.78734 R34 2.62075 -0.00000 0.00000 -0.00001 -0.00001 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61824 0.00000 -0.00000 0.00000 0.00000 2.61824 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64689 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00001 -0.00001 2.64630 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61870 0.00000 -0.00000 0.00001 0.00001 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00001 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04805 R47 2.64518 -0.00000 0.00000 -0.00001 -0.00001 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64343 -0.00000 0.00000 -0.00000 -0.00000 2.64343 R50 2.04894 -0.00000 0.00000 -0.00001 -0.00000 2.04894 R51 2.71829 0.00000 -0.00000 0.00001 0.00000 2.71829 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87721 0.00000 -0.00000 0.00001 0.00001 1.87721 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91219 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26541 0.00000 -0.00000 0.00001 0.00001 2.26542 A6 1.95187 0.00000 0.00000 -0.00000 -0.00000 1.95187 A7 1.79209 0.00000 -0.00000 0.00001 0.00001 1.79210 A8 1.79089 0.00000 0.00000 0.00001 0.00001 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 -0.00000 1.87123 A10 1.90138 -0.00000 -0.00000 -0.00001 -0.00001 1.90137 A11 1.93027 -0.00000 0.00000 -0.00001 -0.00001 1.93026 A12 1.92149 -0.00000 -0.00000 0.00001 0.00001 1.92150 A13 1.90936 0.00000 -0.00000 0.00001 0.00001 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00001 1.92928 A15 1.93878 0.00000 0.00000 0.00001 0.00001 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00001 0.00001 1.85793 A18 1.91948 0.00000 0.00000 -0.00001 -0.00000 1.91948 A19 1.91512 -0.00000 0.00000 -0.00001 -0.00001 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92860 0.00000 0.00000 -0.00000 -0.00000 1.92860 A22 1.90036 -0.00000 0.00000 -0.00001 -0.00001 1.90034 A23 1.87851 -0.00000 -0.00000 0.00002 0.00001 1.87852 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95275 -0.00000 0.00000 -0.00000 -0.00000 1.95275 A26 1.91216 0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13404 0.00001 -0.00000 0.00003 0.00003 2.13407 A28 2.11405 -0.00001 0.00000 -0.00002 -0.00002 2.11403 A29 2.03509 -0.00000 0.00000 -0.00001 -0.00001 2.03508 A30 1.91357 0.00000 -0.00000 0.00001 0.00001 1.91358 A31 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A32 1.91964 0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11494 -0.00000 0.00000 -0.00001 -0.00001 2.11493 A38 2.17957 0.00000 -0.00000 0.00001 0.00001 2.17958 A39 2.07465 0.00000 -0.00000 0.00001 0.00001 2.07465 A40 2.04824 -0.00000 0.00000 -0.00001 -0.00001 2.04823 A41 2.16027 0.00000 -0.00000 0.00000 0.00000 2.16028 A42 2.12721 0.00000 -0.00000 0.00001 0.00001 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09584 -0.00000 0.00000 -0.00001 -0.00001 2.09583 A45 2.00293 -0.00000 0.00000 -0.00000 -0.00000 2.00293 A46 2.07409 -0.00000 0.00000 -0.00001 -0.00000 2.07409 A47 2.20612 0.00000 -0.00000 0.00001 0.00001 2.20613 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A50 2.12481 0.00000 -0.00000 0.00000 -0.00000 2.12481 A51 2.06812 0.00000 -0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08931 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92665 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-0.00000 -3.13882 D115 3.14074 -0.00000 -0.00000 0.00000 0.00000 3.14074 D116 0.00053 -0.00000 0.00000 -0.00001 -0.00001 0.00052 D117 -0.00154 0.00000 -0.00000 0.00001 0.00001 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00002 0.00001 -3.13970 D119 3.13309 0.00000 0.00000 0.00000 0.00001 3.13309 D120 -0.00509 0.00000 -0.00000 0.00001 0.00001 -0.00508 D121 0.00308 -0.00000 0.00000 -0.00001 -0.00001 0.00307 D122 3.14125 -0.00000 0.00000 -0.00002 -0.00001 3.14124 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00001 -0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.658630D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744532 -1.571444 2.611267 2 9 0 -3.549519 -0.897031 1.751118 3 9 0 -6.947267 -0.978467 -1.464753 4 8 0 -0.786390 0.288449 -1.238335 5 7 0 -2.180534 2.002279 0.773469 6 7 0 1.563281 -1.046952 0.241384 7 7 0 -1.974314 2.736688 -0.338763 8 7 0 -3.799095 3.473248 0.762076 9 7 0 8.678243 0.816173 -1.719419 10 6 0 -1.504033 -0.188453 -0.127674 11 6 0 -0.870741 -1.550135 0.279626 12 6 0 -1.369807 0.828256 1.031406 13 6 0 -2.977482 -0.400368 -0.488741 14 6 0 -0.778359 -2.495447 -0.920742 15 6 0 0.492194 -1.365246 0.895485 16 6 0 -3.933646 -0.749617 0.462372 17 6 0 -3.426536 -0.254425 -1.801795 18 6 0 2.659934 -0.941214 1.072573 19 6 0 -5.271442 -0.949300 0.170869 20 6 0 -4.760771 -0.446777 -2.148035 21 6 0 -3.278588 2.444577 1.407026 22 6 0 2.403288 -1.186740 2.393806 23 6 0 -5.659392 -0.790731 -1.151126 24 6 0 3.963393 -0.574849 0.487437 25 6 0 -2.968330 3.607721 -0.299844 26 6 0 5.148982 -0.668468 1.227364 27 6 0 4.018619 -0.122855 -0.836823 28 6 0 6.363609 -0.309662 0.664977 29 6 0 5.229468 0.236887 -1.409330 30 6 0 6.405845 0.145826 -0.657932 31 6 0 7.664696 0.517167 -1.246630 32 1 0 -1.528588 -1.982787 1.041249 33 1 0 -0.322122 1.130873 1.103880 34 1 0 -1.694147 0.405458 1.982346 35 1 0 -0.108979 -2.071957 -1.670069 36 1 0 -1.764291 -2.646606 -1.366282 37 1 0 -0.385580 -3.463907 -0.603840 38 1 0 -1.010303 1.228967 -1.350758 39 1 0 -2.700413 0.008049 -2.562238 40 1 0 -5.980417 -1.215498 0.944487 41 1 0 -5.107631 -0.334459 -3.167995 42 1 0 -3.645522 1.993767 2.318663 43 1 0 3.080951 -1.154817 3.233807 44 1 0 -3.090404 4.364534 -1.061038 45 1 0 5.128803 -1.036998 2.247452 46 1 0 3.098588 -0.057065 -1.405851 47 1 0 7.280547 -0.385040 1.238539 48 1 0 5.271271 0.589213 -2.433888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430978 0.000000 3 F 8.725212 4.679011 0.000000 4 O 4.541184 4.239938 6.293866 0.000000 5 N 4.970413 3.352001 6.051134 2.988011 0.000000 6 N 2.561598 5.333151 8.680151 3.081204 4.857682 7 N 5.886833 4.478034 6.308763 2.866055 1.348682 8 N 7.036545 4.487742 5.889611 4.818815 2.187149 9 N 9.348761 12.825672 15.730294 9.491533 11.204212 10 C 3.804012 2.866348 5.660450 1.405708 2.463538 11 C 2.836566 3.125330 6.347743 2.385731 3.818257 12 C 3.567205 2.871541 6.372057 2.404889 1.449875 13 C 4.983458 2.364502 4.128679 2.416039 2.828606 14 C 3.955764 4.168106 6.375940 2.801965 5.006595 15 C 1.746453 4.157737 7.814467 2.987084 4.300998 16 C 5.213300 1.352830 3.584424 3.724944 3.277669 17 C 6.213491 3.612653 3.610177 2.753647 3.643792 18 C 2.536441 6.246574 9.936686 4.327761 5.673072 19 C 6.521851 2.337720 2.341901 4.861437 4.316093 20 C 7.363708 4.107707 2.351666 4.142924 4.603335 21 C 5.810689 3.370185 5.781311 4.225858 1.342663 22 C 1.716613 5.994405 10.117546 5.053976 5.814358 23 C 7.468290 3.589691 1.338742 4.991831 4.858747 24 C 3.983080 7.625257 11.091279 5.126794 6.668676 25 C 7.005973 4.983675 6.182400 4.081568 2.085682 26 C 4.704225 8.717252 12.396081 6.498000 7.814136 27 C 4.970652 8.035764 11.017124 4.839266 6.748239 28 C 6.078994 9.989735 13.496757 7.423127 8.852074 29 C 6.288872 9.399193 12.237362 6.018508 7.923973 30 C 6.759227 10.295647 13.424626 7.217025 8.900631 31 C 8.193554 11.693805 14.689927 8.454184 10.159474 32 H 2.793068 2.401446 6.053990 3.302405 4.046911 33 H 3.272993 3.866188 7.412135 2.532034 2.078994 34 H 3.201692 2.278673 6.433740 3.348208 2.061018 35 H 4.394182 4.992223 6.928207 2.493350 5.182819 36 H 4.824009 3.995777 5.445698 3.096322 5.134581 37 H 3.898138 4.705868 7.069251 3.826670 5.915913 38 H 5.159398 4.537524 6.335085 0.973319 2.545544 39 H 6.413080 4.488340 4.495938 2.344105 3.920991 40 H 6.937563 2.580957 2.606803 5.831336 4.982213 41 H 8.317320 5.190556 2.588444 4.773335 5.437222 42 H 5.662942 2.947547 5.835232 4.871856 2.129292 43 H 2.453566 6.799114 11.075772 6.086000 6.610880 44 H 7.964194 5.983567 6.601973 4.685551 3.126264 45 H 4.431685 8.693631 12.633897 6.992641 8.052095 46 H 4.896137 7.407383 10.088194 3.903908 6.071200 47 H 6.783173 10.854271 14.494503 8.465457 9.768707 48 H 7.114309 9.875704 12.356759 6.181833 8.234883 6 7 8 9 10 6 N 0.000000 7 N 5.212206 0.000000 8 N 7.032667 2.254815 0.000000 9 N 7.611745 10.911992 12.996223 0.000000 10 C 3.206500 2.970215 4.412144 10.354790 0.000000 11 C 2.485783 4.469579 5.834586 10.038858 1.555999 12 C 3.569811 2.425882 3.601383 10.417797 1.547637 13 C 4.644318 3.296962 4.152648 11.783483 1.531773 14 C 2.988637 5.398542 6.897974 10.051469 2.545149 15 C 1.294754 4.942964 6.468692 8.866099 2.533104 16 C 5.509397 4.078618 4.235625 12.894637 2.562436 17 C 5.449859 3.632653 4.539579 12.152310 2.550108 18 C 1.380110 6.082359 7.829619 6.863211 4.398394 19 C 6.835784 4.971648 4.698538 14.187452 3.855046 20 C 6.786986 4.601332 4.975959 13.505030 3.841215 21 C 6.082203 2.198690 1.321004 12.465639 3.526641 22 C 2.314751 6.482563 7.927647 7.765651 4.756217 23 C 7.360145 5.165502 5.030164 14.438589 4.321712 24 C 2.458447 6.848741 8.758923 5.388410 5.515471 25 C 6.518774 1.322225 1.354964 12.060290 4.072437 26 C 3.738002 8.049174 9.871089 4.831498 6.806553 27 C 2.836401 6.658851 8.752433 4.834547 5.568383 28 C 4.875056 8.933572 10.844371 3.508615 7.908399 29 C 4.220667 7.699974 9.833818 3.510808 6.867576 30 C 5.067732 8.777329 10.827232 2.596134 7.934677 31 C 6.472087 9.932825 12.007989 1.157675 9.263669 32 H 3.327946 4.937262 5.916203 10.937772 2.141639 33 H 3.006920 2.718382 4.206292 9.438041 2.157374 34 H 3.968788 3.301617 3.915508 11.020809 2.200240 35 H 2.738748 5.326811 7.090950 9.249811 2.805841 36 H 4.026937 5.484502 6.791388 11.007364 2.764851 37 H 3.217784 6.406381 7.851237 10.085459 3.493747 38 H 3.786563 2.055888 4.156709 9.704340 1.936178 39 H 5.210798 3.593958 4.926030 11.438410 2.719750 40 H 7.578268 5.771946 5.174531 15.036635 4.716180 41 H 7.525462 5.220552 5.626398 13.909444 4.717074 42 H 6.379082 3.225954 2.153001 13.021828 3.915689 43 H 3.357015 7.311824 8.652368 7.729743 5.766757 44 H 7.255155 2.101718 2.149506 12.309564 4.910951 45 H 4.091131 8.448875 10.112172 5.636385 7.096180 46 H 2.459761 5.888809 8.046182 5.656272 4.778611 47 H 5.841196 9.893711 11.741885 3.485109 8.892358 48 H 4.856264 7.842175 10.040088 3.488472 7.199176 11 12 13 14 15 11 C 0.000000 12 C 2.543813 0.000000 13 C 2.520063 2.530806 0.000000 14 C 1.530697 3.899705 3.067919 0.000000 15 C 1.507002 2.880447 3.858202 2.488039 0.000000 16 C 3.171059 3.063781 1.393141 3.862223 4.489392 17 C 3.541648 3.664609 1.395371 3.579285 4.885252 18 C 3.669498 4.401311 5.874579 4.267412 2.215911 19 C 4.442860 4.372983 2.449217 4.875447 5.823880 20 C 4.716278 4.820082 2.436294 4.643588 6.140052 21 C 4.798592 2.529235 3.431954 6.006121 5.384721 22 C 3.914214 4.489164 6.154685 4.777219 2.434977 23 C 5.055188 5.077903 2.789942 5.175289 6.508509 24 C 4.935911 5.541447 7.011357 5.306211 3.583359 25 C 5.598138 3.471732 4.012548 6.513843 6.175308 26 C 6.157321 6.691278 8.310013 6.563961 4.720310 27 C 5.214348 5.781871 7.010250 5.352311 4.120692 28 C 7.350039 7.825270 9.412506 7.635434 5.970001 29 C 6.577125 7.060973 8.282971 6.618032 5.506430 30 C 7.530206 7.986259 9.400733 7.658862 6.298231 31 C 8.913858 9.322471 10.708511 8.970352 7.718609 32 H 1.095455 2.815541 2.635188 2.162192 2.118056 33 H 2.858004 1.092920 3.454284 4.178211 2.633847 34 H 2.720588 1.090065 2.898720 4.204978 3.016080 35 H 2.157287 4.159193 3.523926 1.090369 2.728171 36 H 2.170183 4.240188 2.699537 1.092437 3.442266 37 H 2.162964 4.697382 4.014533 1.092069 2.724489 38 H 3.225064 2.442236 2.695849 3.756324 3.746070 39 H 3.721805 3.918868 2.131423 3.557569 4.902502 40 H 5.163605 5.044027 3.425813 5.672633 6.474528 41 H 5.595999 5.740923 3.423489 5.335036 6.995172 42 H 4.941288 2.862573 3.749623 6.234374 5.516257 43 H 4.949679 5.347186 7.150606 5.826820 3.494809 44 H 6.458142 4.454664 4.800476 7.240482 7.035152 45 H 6.334838 6.869489 8.579272 6.859963 4.840838 46 H 4.563514 5.166292 6.154476 4.605622 3.714940 47 H 8.289780 8.737484 10.402446 8.605944 6.867331 48 H 7.047288 7.494619 8.532572 6.957209 6.143632 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624527 6.766003 0.000000 19 C 1.383671 2.788894 7.982472 0.000000 20 C 2.755009 1.391784 8.104545 2.427062 0.000000 21 C 3.394753 4.195597 6.844084 4.125282 4.816146 22 C 6.639145 7.242868 1.368140 7.993704 8.514670 23 C 2.362893 2.386763 8.612704 1.386838 1.385515 24 C 7.899013 7.743017 1.474996 9.247844 9.114448 25 C 4.527605 4.169170 7.365711 5.127605 4.802875 26 C 9.115149 9.104216 2.508727 10.477609 10.471183 27 C 8.082033 7.508583 2.482243 9.381028 8.882674 28 C 10.308640 10.096284 3.779179 11.663091 11.475350 29 C 9.404208 8.678815 3.761684 10.685185 10.040815 30 C 10.438485 9.906783 4.267101 11.757774 11.281175 31 C 11.791818 11.131891 5.705542 13.095934 12.495357 32 H 2.764075 3.830450 4.316199 3.979273 4.793524 33 H 4.122000 4.472068 3.631416 5.449165 5.724119 34 H 2.942767 4.213828 4.647497 4.232477 5.214455 35 H 4.574272 3.785097 4.058022 5.594679 4.950639 36 H 3.413011 2.945380 5.331993 4.188530 3.798589 37 H 4.592706 4.580752 4.295288 5.549330 5.534429 38 H 3.968397 2.870901 4.904371 5.021703 4.184469 39 H 3.353087 1.083707 6.545707 3.872542 2.150234 40 H 2.153776 3.871438 8.645652 1.082586 3.412061 41 H 3.837989 2.167714 8.870492 3.398952 1.083164 42 H 3.324904 4.698989 7.065807 3.989772 5.210703 43 H 7.553119 8.277402 2.212196 8.898668 9.537198 44 H 5.402442 4.690042 8.109849 5.874637 5.207726 45 H 9.241054 9.497508 2.735841 10.605894 10.838466 46 H 7.309050 6.540105 2.667718 8.563850 7.903938 47 H 11.246932 11.131142 4.656923 12.609946 12.508638 48 H 9.742242 8.761456 4.632122 10.968162 10.089442 21 22 23 24 25 21 C 0.000000 22 C 6.814977 0.000000 23 C 4.762309 8.816472 0.000000 24 C 7.899928 2.538224 9.763682 0.000000 25 C 2.088677 7.687450 5.226171 8.134033 0.000000 26 C 8.985948 3.027875 11.067661 1.400670 9.301017 27 C 8.054551 3.765384 9.706119 1.400362 7.938703 28 C 10.055269 4.409337 12.168903 2.421338 10.166703 29 C 9.229993 4.947510 10.940290 2.420658 8.932937 30 C 10.165459 5.206659 12.111578 2.792277 9.999405 31 C 11.424196 6.621064 13.388466 4.230736 11.113468 32 H 4.774709 4.233527 4.826080 5.696565 5.926649 33 H 3.249370 3.803038 6.104430 4.653507 3.886854 34 H 2.645648 4.415129 5.193523 5.933255 4.133573 35 H 6.317754 4.859030 5.719958 4.845656 6.504778 36 H 5.992035 5.799844 4.319997 6.366696 6.457833 37 H 6.879190 4.684993 5.937885 5.333958 7.534649 38 H 3.772029 5.613377 5.072776 5.600925 3.255267 39 H 4.693188 7.213713 3.374143 7.351640 4.260028 40 H 4.572742 8.508106 2.162193 9.974903 5.821036 41 H 5.656788 9.384770 2.140184 9.782814 5.323878 42 H 1.081181 6.834426 4.883496 8.236915 3.149605 43 H 7.532363 1.079744 9.785386 2.942382 8.471261 44 H 3.132569 8.540096 5.760605 8.749362 1.080317 45 H 9.138485 2.733546 11.313537 2.160883 9.676037 46 H 7.405327 4.024549 8.792347 2.144884 7.173661 47 H 10.932998 5.075925 13.164995 3.406419 11.106225 48 H 9.554846 5.889479 11.091849 3.405837 9.030867 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385763 2.790927 0.000000 29 C 2.788961 1.386843 2.426466 0.000000 30 C 2.407721 2.408950 1.399764 1.398840 0.000000 31 C 3.722256 3.724439 2.455751 2.456697 1.438459 32 H 6.808231 6.144755 8.076366 7.523537 8.388888 33 H 5.760717 4.917336 6.853231 6.159187 7.024232 34 H 6.967907 6.392380 8.195992 7.711571 8.523400 35 H 6.165311 4.640082 7.102993 5.822178 6.955998 36 H 7.644173 6.331801 8.697705 7.564989 8.663173 37 H 6.465227 5.532981 7.557163 6.772995 7.691330 38 H 6.941452 5.232743 7.797765 6.318417 7.526782 39 H 8.742526 6.938270 9.626648 8.016519 9.304262 40 H 11.146425 10.215070 12.380373 11.546055 12.563456 41 H 11.163729 9.421655 12.094694 10.501188 11.793694 42 H 9.253201 8.554311 10.403036 9.785193 10.644481 43 H 2.922174 4.302813 4.253119 5.302046 5.281309 44 H 9.922468 8.409824 10.686701 9.294033 10.398977 45 H 1.084804 3.403075 2.134945 3.873625 3.386911 46 H 3.392897 1.083779 3.874595 2.151062 3.396836 47 H 2.150354 3.875054 1.084173 3.406601 2.154883 48 H 3.873175 2.150998 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797991 0.000000 33 H 8.348101 3.339815 0.000000 34 H 9.900843 2.572311 1.783363 0.000000 35 H 8.204443 3.061779 4.242445 4.689400 0.000000 36 H 9.946335 2.508469 4.738239 4.531371 1.778361 37 H 9.003836 2.491285 4.902279 4.834531 1.775071 38 H 8.704774 4.038030 2.551169 3.500770 3.436632 39 H 10.460665 4.280389 4.511921 4.671590 3.440628 40 H 13.928109 4.518504 6.127574 4.698591 6.484073 41 H 12.944081 5.765785 6.580062 6.222970 5.499927 42 H 11.950426 4.682540 3.642152 2.538445 6.704269 43 H 6.624240 5.171140 4.619726 5.177081 5.921554 44 H 11.424047 6.866394 4.775648 5.185172 7.119567 45 H 4.588549 6.831566 5.976622 6.978797 6.622120 46 H 4.604827 5.577407 4.405815 5.887624 3.797116 47 H 2.671631 8.955031 7.753496 9.040092 8.118545 48 H 2.672687 8.057905 6.640425 8.249481 6.050812 36 37 38 39 40 36 H 0.000000 37 H 1.774864 0.000000 38 H 3.948266 4.792831 0.000000 39 H 3.058404 4.609583 2.411389 0.000000 40 H 5.016318 6.225340 5.995464 4.955060 0.000000 41 H 4.446360 6.218207 4.747078 2.505783 4.295404 42 H 6.216986 6.996746 4.581916 5.353457 4.199937 43 H 6.845628 5.663591 6.590828 8.268650 9.346285 44 H 7.141977 8.295155 3.773929 4.624355 6.596291 45 H 7.947620 6.665446 7.467953 9.247803 11.186793 46 H 5.509527 4.938544 4.305798 5.913534 9.449571 47 H 9.680334 8.464235 8.834459 10.687375 13.290195 48 H 7.817253 7.195611 6.406295 7.993870 11.885742 41 42 43 44 45 41 H 0.000000 42 H 6.136922 0.000000 43 H 10.426357 7.483081 0.000000 44 H 5.530733 4.165461 9.327087 0.000000 45 H 11.601948 9.283286 2.276066 10.376802 0.000000 46 H 8.397865 7.972511 4.767787 7.614004 4.292861 47 H 13.148652 11.234072 4.712776 11.636285 2.464337 48 H 10.445749 10.201407 6.321543 9.276603 4.957802 46 47 48 46 H 0.000000 47 H 4.958744 0.000000 48 H 2.488993 4.298032 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891546 0.0619905 0.0599759 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3288796870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000010 0.000016 0.000003 Rot= 1.000000 -0.000003 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1688. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 5 cycles NFock= 5 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 0.000000565 -0.000005436 -0.000001582 2 9 0.000001079 -0.000002027 -0.000000075 3 9 -0.000000322 0.000001154 -0.000001510 4 8 0.000000989 -0.000000511 -0.000000246 5 7 -0.000005266 -0.000001363 0.000001744 6 7 -0.000003883 -0.000001259 0.000002148 7 7 -0.000000415 -0.000000135 0.000002398 8 7 0.000000456 -0.000003328 0.000004243 9 7 -0.000001324 -0.000002977 -0.000000199 10 6 0.000002042 0.000001739 -0.000001660 11 6 0.000000552 0.000001194 -0.000000867 12 6 0.000002020 -0.000001202 0.000000595 13 6 -0.000002281 -0.000002379 0.000003460 14 6 -0.000000447 0.000000731 -0.000002798 15 6 0.000000453 0.000002427 -0.000005243 16 6 0.000002546 -0.000000802 -0.000003255 17 6 -0.000001543 0.000001666 -0.000002922 18 6 0.000003019 -0.000001916 0.000000966 19 6 -0.000002686 -0.000000498 -0.000003535 20 6 0.000001145 0.000002084 -0.000001451 21 6 0.000000469 0.000001130 0.000003909 22 6 -0.000000859 -0.000000533 -0.000002028 23 6 0.000000227 0.000000772 0.000001984 24 6 0.000000925 -0.000002124 0.000000247 25 6 0.000002424 0.000000345 0.000005762 26 6 0.000000220 0.000000443 -0.000001543 27 6 0.000000941 0.000002545 -0.000001404 28 6 -0.000001554 -0.000001443 0.000000017 29 6 -0.000000696 0.000001153 0.000000568 30 6 -0.000000512 -0.000003229 -0.000001580 31 6 0.000001761 0.000012719 0.000003927 32 1 -0.000000690 -0.000001442 -0.000001440 33 1 0.000000622 -0.000001292 0.000002461 34 1 -0.000001077 -0.000002100 0.000000760 35 1 0.000000222 0.000001866 -0.000002475 36 1 0.000000017 0.000001016 -0.000003456 37 1 0.000000256 0.000000667 -0.000004200 38 1 0.000000447 0.000001868 0.000001754 39 1 -0.000000239 0.000003181 0.000000559 40 1 0.000000658 -0.000001548 -0.000000894 41 1 0.000000128 0.000003317 -0.000000401 42 1 -0.000000707 -0.000003667 0.000002060 43 1 0.000000557 -0.000003465 -0.000001000 44 1 -0.000000801 0.000000815 0.000005364 45 1 0.000000265 -0.000002291 0.000000204 46 1 0.000000277 0.000002079 -0.000000213 47 1 0.000000068 -0.000001215 0.000000401 48 1 -0.000000046 0.000003270 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012719 RMS 0.000002293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009784 RMS 0.000001019 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.48D-09 DEPred=-2.66D-09 R= 5.55D-01 Trust test= 5.55D-01 RLast= 5.02D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00260 0.00365 0.00496 0.00747 0.00809 Eigenvalues --- 0.00924 0.01074 0.01284 0.01361 0.01502 Eigenvalues --- 0.01562 0.01723 0.01798 0.01983 0.02088 Eigenvalues --- 0.02096 0.02147 0.02154 0.02172 0.02183 Eigenvalues --- 0.02185 0.02191 0.02202 0.02208 0.02214 Eigenvalues --- 0.02236 0.02241 0.02272 0.02277 0.02287 Eigenvalues --- 0.02369 0.02437 0.02459 0.02496 0.02767 Eigenvalues --- 0.02958 0.03979 0.04878 0.05006 0.05222 Eigenvalues --- 0.05574 0.05648 0.05742 0.05829 0.06706 Eigenvalues --- 0.07119 0.07921 0.08209 0.09283 0.12504 Eigenvalues --- 0.14636 0.15563 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16014 0.16023 0.16100 0.16186 0.16925 Eigenvalues --- 0.17557 0.19061 0.20317 0.21952 0.22306 Eigenvalues --- 0.22639 0.22823 0.23472 0.24009 0.24099 Eigenvalues --- 0.24175 0.24476 0.24638 0.24922 0.24986 Eigenvalues --- 0.25014 0.25145 0.25875 0.25976 0.26884 Eigenvalues --- 0.28426 0.28757 0.29288 0.29937 0.31205 Eigenvalues --- 0.31553 0.32858 0.33167 0.33914 0.34458 Eigenvalues --- 0.34512 0.34569 0.34575 0.34871 0.35218 Eigenvalues --- 0.35433 0.35448 0.35480 0.35509 0.35605 Eigenvalues --- 0.35631 0.35697 0.35898 0.36077 0.36190 Eigenvalues --- 0.36650 0.39562 0.39989 0.41899 0.42557 Eigenvalues --- 0.42995 0.43854 0.44588 0.45797 0.45885 Eigenvalues --- 0.46636 0.46813 0.47309 0.47452 0.47592 Eigenvalues --- 0.47950 0.48688 0.49517 0.50093 0.52523 Eigenvalues --- 0.52902 0.53740 0.55002 0.56585 0.61039 Eigenvalues --- 0.62479 0.65825 1.29657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.57011234D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59751408D-03 Quartic linear search produced a step of -0.30836. Iteration 1 RMS(Cart)= 0.00010195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30032 0.00000 -0.00000 0.00002 0.00002 3.30033 R2 3.24393 0.00000 0.00000 -0.00001 -0.00001 3.24392 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00001 -0.00001 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83930 R7 2.54864 -0.00000 0.00000 -0.00001 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53727 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44673 -0.00000 0.00000 -0.00000 -0.00000 2.44673 R11 2.60803 0.00000 -0.00000 0.00001 0.00001 2.60804 R12 2.49864 -0.00000 0.00000 -0.00001 -0.00000 2.49864 R13 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R14 2.56051 -0.00000 -0.00000 0.00001 0.00001 2.56052 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 0.00000 0.00000 -0.00001 -0.00001 2.92460 R18 2.89463 0.00000 0.00000 -0.00000 0.00000 2.89463 R19 2.89260 0.00000 0.00000 -0.00001 -0.00000 2.89259 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05992 0.00000 0.00000 -0.00000 -0.00000 2.05992 R24 2.63265 -0.00000 0.00000 -0.00001 -0.00001 2.63265 R25 2.63687 0.00000 -0.00000 0.00001 0.00001 2.63687 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61476 0.00000 -0.00000 0.00001 0.00001 2.61477 R30 2.63009 -0.00000 0.00000 -0.00001 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00001 -0.00000 2.78733 R34 2.62074 -0.00000 0.00000 -0.00001 -0.00001 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61824 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64630 0.00000 0.00000 -0.00001 -0.00000 2.64630 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00001 0.00001 2.61872 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04805 -0.00000 -0.00000 0.00000 0.00000 2.04805 R47 2.64517 0.00000 0.00000 -0.00001 -0.00001 2.64516 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64343 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71829 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87721 0.00000 -0.00000 0.00000 0.00000 1.87721 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00001 0.00000 1.91220 A5 2.26542 0.00000 -0.00000 0.00001 0.00001 2.26543 A6 1.95187 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79210 -0.00000 -0.00000 0.00001 0.00000 1.79210 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00001 -0.00001 1.87122 A10 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A11 1.93026 0.00000 0.00000 0.00000 0.00001 1.93027 A12 1.92150 -0.00000 -0.00000 -0.00000 -0.00001 1.92150 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92928 0.00000 -0.00000 0.00001 0.00001 1.92928 A15 1.93878 -0.00000 -0.00000 0.00001 0.00000 1.93879 A16 1.94733 -0.00000 0.00000 -0.00001 -0.00001 1.94732 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00001 -0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00001 0.00001 1.88331 A21 1.92860 0.00000 0.00000 0.00001 0.00001 1.92861 A22 1.90034 -0.00000 0.00000 -0.00001 -0.00000 1.90034 A23 1.87852 -0.00000 -0.00000 0.00000 -0.00000 1.87852 A24 1.89094 -0.00000 -0.00000 0.00001 0.00001 1.89095 A25 1.95275 -0.00000 0.00000 -0.00001 -0.00001 1.95275 A26 1.91216 0.00000 0.00000 -0.00001 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00001 0.00003 0.00002 2.13409 A28 2.11403 0.00000 0.00001 -0.00002 -0.00001 2.11402 A29 2.03508 -0.00000 0.00000 -0.00001 -0.00001 2.03507 A30 1.91358 0.00000 -0.00000 0.00001 0.00001 1.91359 A31 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11493 0.00000 0.00000 -0.00001 -0.00001 2.11492 A38 2.17958 0.00000 -0.00000 0.00001 0.00001 2.17959 A39 2.07465 -0.00000 -0.00000 0.00001 0.00000 2.07466 A40 2.04823 0.00000 0.00000 -0.00001 -0.00001 2.04822 A41 2.16028 0.00000 -0.00000 0.00001 0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 0.00001 0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00001 -0.00001 2.09582 A45 2.00293 -0.00000 0.00000 -0.00001 -0.00001 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20613 0.00000 -0.00000 0.00001 0.00001 2.20614 A48 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A50 2.12481 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00001 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00001 -0.00001 2.13893 A56 2.21759 0.00000 -0.00001 0.00002 0.00002 2.21761 A57 1.92178 -0.00000 -0.00000 0.00001 0.00001 1.92179 A58 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A59 2.25010 -0.00000 -0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00001 0.00001 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00001 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 0.00001 0.00001 2.11981 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08031 -0.00000 0.00000 -0.00001 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00001 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00001 0.00000 2.12434 A68 2.15611 -0.00000 -0.00000 0.00000 -0.00000 2.15611 A69 2.10623 -0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00001 -0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00001 0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10436 -0.00000 -0.00000 0.00000 0.00000 2.10436 A77 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 -0.00000 0.00001 0.00000 2.10371 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09014 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 0.00000 0.00000 2.09361 A84 3.14072 0.00000 0.00002 0.00003 0.00005 3.14077 A85 3.14116 0.00001 0.00007 0.00019 0.00026 3.14141 D1 0.00644 0.00000 0.00002 -0.00001 0.00001 0.00644 D2 -3.13338 0.00000 0.00000 0.00001 0.00001 -3.13337 D3 -0.00670 -0.00000 -0.00002 0.00001 -0.00001 -0.00671 D4 3.12554 -0.00000 -0.00001 0.00002 0.00001 3.12555 D5 -2.88210 0.00000 -0.00000 -0.00001 -0.00002 -2.88212 D6 -0.80314 -0.00000 -0.00000 -0.00002 -0.00002 -0.80316 D7 1.32063 0.00000 -0.00000 -0.00001 -0.00001 1.32062 D8 3.02889 0.00000 -0.00001 0.00010 0.00009 3.02898 D9 0.01518 0.00000 0.00002 -0.00005 -0.00003 0.01515 D10 -1.02207 -0.00000 -0.00001 0.00003 0.00002 -1.02205 D11 1.05277 0.00000 -0.00001 0.00004 0.00004 1.05280 D12 3.12417 -0.00000 -0.00001 0.00003 0.00003 3.12419 D13 1.96246 0.00000 -0.00005 0.00022 0.00017 1.96263 D14 -2.24589 0.00000 -0.00005 0.00023 0.00018 -2.24571 D15 -0.17449 0.00000 -0.00005 0.00022 0.00017 -0.17432 D16 -0.02118 0.00000 -0.00002 0.00006 0.00004 -0.02114 D17 3.12577 -0.00000 0.00000 -0.00002 -0.00002 3.12575 D18 -3.01872 -0.00000 0.00002 -0.00011 -0.00009 -3.01881 D19 0.12823 -0.00000 0.00004 -0.00019 -0.00015 0.12808 D20 -0.00420 -0.00000 -0.00001 0.00001 -0.00000 -0.00420 D21 3.13555 0.00000 0.00000 -0.00001 -0.00001 3.13554 D22 -0.00121 -0.00000 -0.00000 -0.00000 -0.00001 -0.00122 D23 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D24 -0.00477 -0.00000 -0.00001 0.00002 0.00001 -0.00476 D25 3.13129 0.00000 -0.00001 0.00002 0.00002 3.13130 D26 0.01684 -0.00000 0.00001 -0.00004 -0.00003 0.01681 D27 -3.13041 -0.00000 -0.00002 0.00005 0.00003 -3.13038 D28 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D29 3.13986 -0.00000 -0.00001 0.00001 0.00001 3.13987 D30 -0.90951 -0.00000 -0.00000 -0.00000 -0.00001 -0.90952 D31 1.23911 0.00000 -0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 -0.00000 -0.00001 -0.00000 -0.00001 -2.99363 D33 -2.97546 -0.00000 -0.00001 0.00000 -0.00000 -2.97547 D34 -0.82684 -0.00000 -0.00001 -0.00000 -0.00001 -0.82685 D35 1.22361 -0.00000 -0.00001 0.00000 -0.00000 1.22361 D36 1.18434 0.00000 -0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 0.00000 -0.00000 -0.00001 -0.00001 -2.95024 D38 -0.89977 0.00000 -0.00000 -0.00000 -0.00000 -0.89978 D39 1.29239 0.00000 -0.00000 0.00001 0.00001 1.29240 D40 -0.78816 0.00000 -0.00000 0.00001 0.00001 -0.78815 D41 -2.89794 0.00000 -0.00001 0.00002 0.00001 -2.89792 D42 -2.94348 0.00000 0.00000 0.00000 0.00000 -2.94348 D43 1.25916 -0.00000 -0.00000 0.00000 -0.00000 1.25915 D44 -0.85062 0.00000 -0.00000 0.00001 0.00000 -0.85062 D45 -0.83199 -0.00000 -0.00001 0.00000 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0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D83 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D84 -0.00809 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D85 0.00600 0.00000 0.00002 -0.00000 0.00001 0.00601 D86 -3.12529 0.00000 0.00000 -0.00001 -0.00001 -3.12530 D87 3.13815 0.00000 0.00001 0.00000 0.00001 3.13816 D88 0.00686 -0.00000 -0.00000 -0.00001 -0.00001 0.00685 D89 -2.95246 -0.00000 0.00002 -0.00011 -0.00009 -2.95255 D90 0.18948 -0.00000 0.00002 -0.00011 -0.00009 0.18939 D91 0.19892 -0.00000 0.00002 -0.00012 -0.00009 0.19883 D92 -2.94233 -0.00000 0.00002 -0.00011 -0.00009 -2.94241 D93 3.14054 -0.00000 -0.00000 0.00001 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 0.00001 0.00001 -0.00313 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00001 -0.00001 3.14032 D98 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D99 -0.00102 0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00153 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00001 -3.13971 D119 3.13309 0.00000 -0.00000 0.00001 0.00001 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14124 0.00000 0.00000 0.00000 0.00001 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.826273D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571401 2.611256 2 9 0 -3.549589 -0.897008 1.751090 3 9 0 -6.947250 -0.978537 -1.464868 4 8 0 -0.786397 0.288478 -1.238322 5 7 0 -2.180571 2.002263 0.773522 6 7 0 1.563280 -1.046941 0.241371 7 7 0 -1.974377 2.736691 -0.338700 8 7 0 -3.799018 3.473353 0.762297 9 7 0 8.678255 0.815930 -1.719561 10 6 0 -1.504048 -0.188446 -0.127679 11 6 0 -0.870744 -1.550128 0.279601 12 6 0 -1.369836 0.828237 1.031422 13 6 0 -2.977491 -0.400376 -0.488759 14 6 0 -0.778347 -2.495424 -0.920777 15 6 0 0.492186 -1.365228 0.895461 16 6 0 -3.933676 -0.749619 0.462329 17 6 0 -3.426516 -0.254474 -1.801831 18 6 0 2.659928 -0.941185 1.072571 19 6 0 -5.271466 -0.949320 0.170796 20 6 0 -4.760736 -0.446852 -2.148103 21 6 0 -3.278526 2.444640 1.407193 22 6 0 2.403261 -1.186685 2.393803 23 6 0 -5.659384 -0.790788 -1.151209 24 6 0 3.963390 -0.574833 0.487438 25 6 0 -2.968323 3.607794 -0.299687 26 6 0 5.148962 -0.668330 1.227405 27 6 0 4.018638 -0.122971 -0.836864 28 6 0 6.363594 -0.309541 0.665010 29 6 0 5.229488 0.236753 -1.409379 30 6 0 6.405849 0.145810 -0.657942 31 6 0 7.664704 0.517142 -1.246641 32 1 0 -1.528590 -1.982800 1.041215 33 1 0 -0.322154 1.130862 1.103915 34 1 0 -1.694175 0.405407 1.982348 35 1 0 -0.109000 -2.071904 -1.670116 36 1 0 -1.764282 -2.646622 -1.366299 37 1 0 -0.385522 -3.463870 -0.603891 38 1 0 -1.010325 1.228991 -1.350743 39 1 0 -2.700380 0.007987 -2.562266 40 1 0 -5.980456 -1.215504 0.944404 41 1 0 -5.107568 -0.334565 -3.168075 42 1 0 -3.645423 1.993811 2.318835 43 1 0 3.080911 -1.154753 3.233814 44 1 0 -3.090407 4.364632 -1.060855 45 1 0 5.128773 -1.036741 2.247534 46 1 0 3.098618 -0.057268 -1.405920 47 1 0 7.280519 -0.384823 1.238604 48 1 0 5.271308 0.588975 -2.433971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431025 0.000000 3 F 8.725220 4.679010 0.000000 4 O 4.541154 4.239952 6.293867 0.000000 5 N 4.970357 3.351959 6.051181 2.988026 0.000000 6 N 2.561601 5.333213 8.680152 3.081203 4.857700 7 N 5.886786 4.477978 6.308775 2.866071 1.348680 8 N 7.036465 4.487760 5.889903 4.818900 2.187145 9 N 9.348777 12.825745 15.730270 9.491545 11.204327 10 C 3.803991 2.866369 5.660456 1.405705 2.463545 11 C 2.836568 3.125389 6.347741 2.385724 3.818258 12 C 3.567156 2.871535 6.372083 2.404887 1.449876 13 C 4.983442 2.364501 4.128685 2.416042 2.828623 14 C 3.955777 4.168163 6.375919 2.801965 5.006602 15 C 1.746461 4.157797 7.814467 2.987064 4.300988 16 C 5.213314 1.352831 3.584428 3.724947 3.277663 17 C 6.213461 3.612650 3.610177 2.753647 3.643856 18 C 2.536444 6.246634 9.936693 4.327754 5.673072 19 C 6.521871 2.337719 2.341901 4.861440 4.316104 20 C 7.363685 4.107703 2.351667 4.142920 4.603402 21 C 5.810609 3.370216 5.781557 4.225931 1.342662 22 C 1.716609 5.994448 10.117545 5.053945 5.814311 23 C 7.468291 3.589688 1.338742 4.991834 4.858793 24 C 3.983081 7.625317 11.091282 5.126795 6.668697 25 C 7.005911 4.983654 6.182551 4.081630 2.085680 26 C 4.704230 8.717301 12.396085 6.497983 7.814098 27 C 4.970653 8.035838 11.017126 4.839299 6.748344 28 C 6.079002 9.989789 13.496759 7.423117 8.852060 29 C 6.288876 9.399265 12.237359 6.018539 7.924081 30 C 6.759233 10.295710 13.424625 7.217035 8.900681 31 C 8.193562 11.693869 14.689924 8.454198 10.159532 32 H 2.793074 2.401521 6.053997 3.302400 4.046909 33 H 3.272931 3.866190 7.412159 2.532037 2.078993 34 H 3.201638 2.278668 6.433770 3.348202 2.061017 35 H 4.394216 4.992262 6.928148 2.493334 5.182818 36 H 4.824012 3.995821 5.445675 3.096361 5.134614 37 H 3.898152 4.705957 7.069260 3.826659 5.915918 38 H 5.159369 4.537522 6.335083 0.973318 2.545570 39 H 6.413039 4.488342 4.495933 2.344106 3.921073 40 H 6.937596 2.580949 2.606806 5.831338 4.982204 41 H 8.317287 5.190552 2.588444 4.773327 5.437303 42 H 5.662840 2.947601 5.835523 4.871916 2.129286 43 H 2.453557 6.799149 11.075770 6.085966 6.610823 44 H 7.964137 5.983539 6.602115 4.685615 3.126263 45 H 4.431694 8.693672 12.633908 6.992612 8.052003 46 H 4.896134 7.407464 10.088194 3.903968 6.071364 47 H 6.783181 10.854317 14.494504 8.465437 9.768659 48 H 7.114312 9.875784 12.356756 6.181882 8.235040 6 7 8 9 10 6 N 0.000000 7 N 5.212233 0.000000 8 N 7.032685 2.254813 0.000000 9 N 7.611729 10.912134 12.996301 0.000000 10 C 3.206511 2.970213 4.412223 10.354813 0.000000 11 C 2.485785 4.469578 5.834651 10.038837 1.555998 12 C 3.569824 2.425882 3.601388 10.417878 1.547634 13 C 4.644323 3.296960 4.152809 11.783493 1.531773 14 C 2.988629 5.398548 6.898078 10.051390 2.545151 15 C 1.294752 4.942958 6.468697 8.866088 2.533098 16 C 5.509423 4.078585 4.235753 12.894665 2.562444 17 C 5.449839 3.632703 4.539847 12.152285 2.550103 18 C 1.380115 6.082372 7.829585 6.863215 4.398399 19 C 6.835807 4.971625 4.698725 14.187469 3.855056 20 C 6.786963 4.601379 4.976278 13.504990 3.841212 21 C 6.082217 2.198691 1.321004 12.465709 3.526719 22 C 2.314749 6.482528 7.927549 7.765680 4.756198 23 C 7.360147 5.165516 5.030444 14.438576 4.321718 24 C 2.458448 6.848779 8.758900 5.388415 5.515482 25 C 6.518799 1.322223 1.354968 12.060404 4.072484 26 C 3.738011 8.049150 9.870978 4.831515 6.806547 27 C 2.836387 6.658983 8.752520 4.834535 5.568419 28 C 4.875064 8.933573 10.844281 3.508635 7.908401 29 C 4.220656 7.700112 9.833905 3.510790 6.867610 30 C 5.067731 8.777401 10.827231 2.596136 7.934695 31 C 6.472087 9.932907 12.007995 1.157676 9.263690 32 H 3.327949 4.937255 5.916270 10.937754 2.141641 33 H 3.006937 2.718394 4.206251 9.438144 2.157376 34 H 3.968795 3.301615 3.915505 11.020888 2.200233 35 H 2.738768 5.326808 7.091032 9.249751 2.805830 36 H 4.026941 5.484538 6.791551 11.007300 2.764875 37 H 3.217739 6.406383 7.851337 10.085310 3.493749 38 H 3.786573 2.055915 4.156791 9.704392 1.936175 39 H 5.210763 3.594044 4.926306 11.438368 2.719744 40 H 7.578299 5.771904 5.174671 15.036663 4.716189 41 H 7.525425 5.220619 5.626755 13.909377 4.717066 42 H 6.379076 3.225951 2.153009 13.021869 3.915758 43 H 3.357014 7.311780 8.652235 7.729798 5.766735 44 H 7.255185 2.101718 2.149509 12.309694 4.910994 45 H 4.091153 8.448795 10.111989 5.636405 7.096165 46 H 2.459732 5.889010 8.046355 5.656253 4.778665 47 H 5.841207 9.893676 11.741743 3.485142 8.892351 48 H 4.856248 7.842372 10.040248 3.488435 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543806 0.000000 13 C 2.520058 2.530809 0.000000 14 C 1.530695 3.899700 3.067914 0.000000 15 C 1.507000 2.880434 3.858195 2.488035 0.000000 16 C 3.171082 3.063784 1.393136 3.862242 4.489414 17 C 3.541617 3.664630 1.395374 3.579233 4.885222 18 C 3.669504 4.401312 5.874583 4.267415 2.215916 19 C 4.442878 4.372997 2.449218 4.875457 5.823900 20 C 4.716249 4.820107 2.436297 4.643533 6.140024 21 C 4.798651 2.529241 3.432109 6.006211 5.384723 22 C 3.914211 4.489126 6.154669 4.777224 2.434977 23 C 5.055185 5.077927 2.789948 5.175268 6.508507 24 C 4.935914 5.541464 7.011365 5.306205 3.583359 25 C 5.598177 3.471736 4.012638 6.513910 6.175311 26 C 6.157334 6.691252 8.310010 6.563989 4.720320 27 C 5.214338 5.781949 7.010275 5.352255 4.120681 28 C 7.350050 7.825263 9.412508 7.635452 5.970010 29 C 6.577114 7.061051 8.282994 6.617977 5.506421 30 C 7.530206 7.986297 9.400746 7.658843 6.298231 31 C 8.913859 9.322514 10.708527 8.970332 7.718610 32 H 1.095456 2.815533 2.635186 2.162189 2.118059 33 H 2.857999 1.092920 3.454290 4.178210 2.633832 34 H 2.720571 1.090065 2.898717 4.204961 3.016065 35 H 2.157290 4.159186 3.523897 1.090369 2.728187 36 H 2.170184 4.240200 2.699551 1.092437 3.442264 37 H 2.162962 4.697372 4.014543 1.092070 2.724469 38 H 3.225060 2.442245 2.695848 3.756322 3.746058 39 H 3.721760 3.918896 2.131427 3.557494 4.902456 40 H 5.163632 5.044032 3.425812 5.672656 6.474559 41 H 5.595958 5.740951 3.423491 5.334962 6.995130 42 H 4.941338 2.862567 3.749780 6.234455 5.516244 43 H 4.949674 5.347142 7.150586 5.826826 3.494809 44 H 6.458182 4.454669 4.800556 7.240553 7.035157 45 H 6.334866 6.869424 8.579264 6.860030 4.840861 46 H 4.563490 5.166414 6.154511 4.605521 3.714916 47 H 8.289795 8.737452 10.402442 8.605979 6.867343 48 H 7.047271 7.494731 8.532606 6.957126 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372509 0.000000 18 C 6.624553 6.765986 0.000000 19 C 1.383674 2.788889 7.982498 0.000000 20 C 2.755005 1.391782 8.104528 2.427058 0.000000 21 C 3.394890 4.195825 6.844050 4.125463 4.816409 22 C 6.639156 7.242836 1.368138 7.993719 8.514642 23 C 2.362894 2.386763 8.612710 1.386834 1.385517 24 C 7.899040 7.743003 1.474994 9.247868 9.114430 25 C 4.527651 4.169352 7.365699 5.127681 4.803077 26 C 9.115167 9.104196 2.508728 10.477629 10.471162 27 C 8.082072 7.508580 2.482238 9.381058 8.882661 28 C 10.308662 10.096267 3.779183 11.663112 11.475330 29 C 9.404244 8.678810 3.761683 10.685212 10.040798 30 C 10.438514 9.906772 4.267102 11.757798 11.281155 31 C 11.791848 11.131882 5.705545 13.095959 12.495339 32 H 2.764106 3.830424 4.316205 3.979301 4.793502 33 H 4.122006 4.472089 3.631415 5.449179 5.724143 34 H 2.942772 4.213842 4.647496 4.232495 5.214477 35 H 4.574265 3.785011 4.058057 5.594658 4.950547 36 H 3.413030 2.945349 5.332002 4.188536 3.798545 37 H 4.592753 4.580713 4.295257 5.549374 5.534392 38 H 3.968389 2.870911 4.904373 5.021697 4.184474 39 H 3.353082 1.083707 6.545676 3.872537 2.150228 40 H 2.153776 3.871433 8.645687 1.082585 3.412058 41 H 3.837985 2.167712 8.870461 3.398947 1.083164 42 H 3.325073 4.699212 7.065750 3.990001 5.210979 43 H 7.553125 8.277369 2.212195 8.898679 9.537169 44 H 5.402476 4.690219 8.109843 5.874697 5.207925 45 H 9.241070 9.497487 2.735848 10.605915 10.838449 46 H 7.309094 6.540108 2.667710 8.563883 7.903927 47 H 11.246948 11.131120 4.656926 12.609964 12.508615 48 H 9.742285 8.761459 4.632120 10.968192 10.089429 21 22 23 24 25 21 C 0.000000 22 C 6.814883 0.000000 23 C 4.762551 8.816467 0.000000 24 C 7.899906 2.538226 9.763687 0.000000 25 C 2.088682 7.687382 5.226320 8.134039 0.000000 26 C 8.985848 3.027879 11.067663 1.400669 9.300945 27 C 8.054627 3.765387 9.706127 1.400360 7.938816 28 C 10.055189 4.409348 12.168905 2.421341 10.166653 29 C 9.230068 4.947518 10.940294 2.420660 8.933054 30 C 10.165458 5.206669 12.111581 2.792280 9.999440 31 C 11.424201 6.621076 13.388470 4.230741 11.113511 32 H 4.774772 4.233526 4.826083 5.696568 5.926685 33 H 3.249327 3.802989 6.104453 4.653529 3.886837 34 H 2.645646 4.415092 5.193549 5.933268 4.133572 35 H 6.317823 4.859065 5.719902 4.845681 6.504827 36 H 5.992173 5.799845 4.319977 6.366701 6.457949 37 H 6.879275 4.684982 5.937891 5.333908 7.534710 38 H 3.772102 5.613349 5.072778 5.600941 3.255332 39 H 4.693414 7.213669 3.374141 7.351613 4.260243 40 H 4.572882 8.508131 2.162190 9.974936 5.821075 41 H 5.657070 9.384730 2.140184 9.782781 5.324116 42 H 1.081181 6.834306 4.883773 8.236867 3.149614 43 H 7.532238 1.079744 9.785380 2.942389 8.471170 44 H 3.132573 8.540033 5.760743 8.749376 1.080316 45 H 9.138318 2.733549 11.313544 2.160882 9.675898 46 H 7.405479 4.024550 8.792356 2.144880 7.173856 47 H 10.932873 5.075934 13.164995 3.406420 11.106129 48 H 9.554983 5.889488 11.091856 3.405838 9.031056 26 27 28 29 30 26 C 0.000000 27 C 2.415834 0.000000 28 C 1.385766 2.790923 0.000000 29 C 2.788958 1.386844 2.426463 0.000000 30 C 2.407721 2.408949 1.399761 1.398840 0.000000 31 C 3.722258 3.724441 2.455748 2.456700 1.438461 32 H 6.808245 6.144744 8.076379 7.523527 8.388888 33 H 5.760682 4.917438 6.853220 6.159287 7.024279 34 H 6.967882 6.392446 8.195986 7.711639 8.523434 35 H 6.165373 4.640048 7.103043 5.822143 6.956006 36 H 7.644206 6.331767 8.697732 7.564955 8.663169 37 H 6.465231 5.532857 7.557147 6.772870 7.691257 38 H 6.941433 5.232814 7.797758 6.318484 7.526812 39 H 8.742493 6.938254 9.626617 8.016502 9.304239 40 H 11.146454 10.215107 12.380404 11.546090 12.563488 41 H 11.163694 9.421622 12.094657 10.501150 11.793656 42 H 9.253076 8.554357 10.402931 9.785238 10.644453 43 H 2.922178 4.302827 4.253134 5.302067 5.281329 44 H 9.922401 8.409950 10.686657 9.294165 10.399023 45 H 1.084804 3.403070 2.134945 3.873622 3.386908 46 H 3.392891 1.083780 3.874592 2.151063 3.396836 47 H 2.150357 3.875049 1.084172 3.406596 2.154879 48 H 3.873171 2.151000 3.406479 1.084249 2.153569 31 32 33 34 35 31 C 0.000000 32 H 9.797992 0.000000 33 H 8.348154 3.339807 0.000000 34 H 9.900883 2.572292 1.783360 0.000000 35 H 8.204448 3.061779 4.242452 4.689387 0.000000 36 H 9.946331 2.508453 4.738257 4.531362 1.778360 37 H 9.003762 2.491294 4.902263 4.834513 1.775069 38 H 8.704809 4.038028 2.551187 3.500777 3.436611 39 H 10.460644 4.280351 4.511950 4.671607 3.440512 40 H 13.928142 4.518542 6.127582 4.698604 6.484067 41 H 12.944043 5.765752 6.580089 6.222995 5.499810 42 H 11.950403 4.682598 3.642091 2.538428 6.704331 43 H 6.624264 5.171136 4.619671 5.177037 5.921590 44 H 11.424102 6.866430 4.775638 5.185172 7.119619 45 H 4.588547 6.831596 5.976535 6.978734 6.622221 46 H 4.604830 5.577382 4.405974 5.887724 3.797021 47 H 2.671626 8.955048 7.753456 9.040064 8.118614 48 H 2.672687 8.057888 6.640565 8.249578 6.050742 36 37 38 39 40 36 H 0.000000 37 H 1.774864 0.000000 38 H 3.948300 4.792819 0.000000 39 H 3.058360 4.609511 2.411415 0.000000 40 H 5.016330 6.225404 5.995453 4.955054 0.000000 41 H 4.446298 6.218144 4.747084 2.505774 4.295401 42 H 6.217115 6.996825 4.581975 5.353667 4.200136 43 H 6.845627 5.663582 6.590798 8.268605 9.346307 44 H 7.142099 8.295219 3.773992 4.624577 6.596314 45 H 7.947686 6.665510 7.467909 9.247771 11.186825 46 H 5.509457 4.938362 4.305917 5.913524 9.449609 47 H 9.680376 8.464248 8.834433 10.687341 13.290223 48 H 7.817196 7.195448 6.406397 7.993861 11.885780 41 42 43 44 45 41 H 0.000000 42 H 6.137213 0.000000 43 H 10.426317 7.482927 0.000000 44 H 5.530982 4.165470 9.327001 0.000000 45 H 11.601920 9.283094 2.276052 10.376665 0.000000 46 H 8.397831 7.972629 4.767800 7.614217 4.292857 47 H 13.148614 11.233921 4.712786 11.636190 2.464335 48 H 10.445713 10.201511 6.321567 9.276816 4.957798 46 47 48 46 H 0.000000 47 H 4.958739 0.000000 48 H 2.488996 4.298025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891482 0.0619900 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3223711890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000006 -0.000002 -0.000005 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3081 376. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 5 cycles NFock= 5 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 -0.000001615 -0.000004939 -0.000004154 2 9 0.000001916 -0.000002048 -0.000000403 3 9 -0.000000031 0.000000839 -0.000001237 4 8 0.000001064 0.000000656 -0.000002183 5 7 -0.000001405 0.000000066 0.000004091 6 7 -0.000001802 -0.000001393 0.000002385 7 7 0.000001065 -0.000002154 0.000000647 8 7 0.000001771 -0.000000927 0.000004372 9 7 -0.000002160 0.000005324 0.000004982 10 6 0.000001101 0.000000547 0.000000671 11 6 0.000000167 0.000000930 -0.000000750 12 6 0.000000750 -0.000000514 0.000001506 13 6 -0.000001850 -0.000001558 -0.000001666 14 6 -0.000000973 -0.000000718 -0.000003996 15 6 0.000001669 0.000001346 -0.000000486 16 6 0.000000273 -0.000000847 0.000000010 17 6 -0.000000546 0.000001685 -0.000003031 18 6 -0.000001171 -0.000001470 -0.000000794 19 6 -0.000000938 -0.000000731 -0.000002120 20 6 -0.000000365 0.000001855 -0.000000997 21 6 -0.000001348 -0.000003323 -0.000000760 22 6 0.000001436 -0.000001328 -0.000000509 23 6 0.000000632 0.000001730 -0.000000148 24 6 0.000001806 -0.000001641 0.000001218 25 6 -0.000001303 -0.000000067 0.000008874 26 6 0.000003396 -0.000000025 -0.000001498 27 6 0.000000877 0.000003107 -0.000005424 28 6 -0.000004981 -0.000002037 0.000003027 29 6 -0.000000925 0.000001393 0.000001817 30 6 0.000000769 0.000004949 0.000000850 31 6 0.000001358 -0.000003588 -0.000005800 32 1 -0.000000183 -0.000000921 -0.000001251 33 1 0.000000800 -0.000001700 0.000001888 34 1 -0.000001234 -0.000001874 0.000001039 35 1 0.000000487 0.000002220 -0.000002266 36 1 0.000000293 0.000001254 -0.000003159 37 1 -0.000000055 0.000000986 -0.000004188 38 1 0.000000058 0.000002249 0.000001848 39 1 0.000000200 0.000003373 0.000001033 40 1 0.000000494 -0.000001697 -0.000000534 41 1 0.000000064 0.000003405 -0.000000745 42 1 -0.000001009 -0.000001696 0.000002377 43 1 0.000001152 -0.000003396 -0.000001052 44 1 -0.000000725 0.000000871 0.000005451 45 1 0.000000152 -0.000002728 0.000000452 46 1 0.000000994 0.000001934 -0.000000165 47 1 0.000000427 -0.000001171 0.000001100 48 1 -0.000000553 0.000003773 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008874 RMS 0.000002206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007056 RMS 0.000001150 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= -6.76D-10 DEPred=-1.83D-09 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.28D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00222 0.00366 0.00502 0.00723 0.00773 Eigenvalues --- 0.00884 0.01058 0.01285 0.01319 0.01494 Eigenvalues --- 0.01554 0.01749 0.01799 0.02040 0.02090 Eigenvalues --- 0.02100 0.02148 0.02154 0.02179 0.02184 Eigenvalues --- 0.02186 0.02197 0.02206 0.02211 0.02214 Eigenvalues --- 0.02236 0.02246 0.02272 0.02278 0.02288 Eigenvalues --- 0.02399 0.02428 0.02495 0.02565 0.02771 Eigenvalues --- 0.03802 0.04197 0.04878 0.05134 0.05498 Eigenvalues --- 0.05648 0.05740 0.05815 0.06172 0.06659 Eigenvalues --- 0.07176 0.07963 0.08269 0.09263 0.12567 Eigenvalues --- 0.14615 0.15638 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16036 0.16175 0.16315 0.16936 Eigenvalues --- 0.17570 0.19254 0.20379 0.21947 0.22301 Eigenvalues --- 0.22639 0.23001 0.23460 0.24038 0.24094 Eigenvalues --- 0.24141 0.24463 0.24705 0.24925 0.24988 Eigenvalues --- 0.25016 0.25175 0.25908 0.26078 0.26954 Eigenvalues --- 0.28247 0.28980 0.29292 0.30265 0.30779 Eigenvalues --- 0.31633 0.32928 0.33618 0.34062 0.34465 Eigenvalues --- 0.34524 0.34567 0.34589 0.34890 0.35238 Eigenvalues --- 0.35428 0.35479 0.35512 0.35516 0.35607 Eigenvalues --- 0.35688 0.35839 0.35893 0.36124 0.36324 Eigenvalues --- 0.37003 0.39589 0.39988 0.41903 0.42592 Eigenvalues --- 0.42970 0.43883 0.44757 0.45805 0.46381 Eigenvalues --- 0.46650 0.46761 0.47351 0.47447 0.47595 Eigenvalues --- 0.47991 0.49196 0.49688 0.50818 0.52637 Eigenvalues --- 0.53205 0.53758 0.55372 0.56585 0.60944 Eigenvalues --- 0.63109 0.65912 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.23770098D-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: 0.87559 0.12441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24392 0.00000 0.00000 0.00000 0.00000 3.24392 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83930 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44673 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89463 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89259 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05992 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63264 R25 2.63687 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78733 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64630 0.00000 0.00000 0.00000 0.00001 2.64630 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04805 -0.00000 -0.00000 -0.00000 -0.00000 2.04805 R47 2.64516 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64343 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87721 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26543 0.00000 -0.00000 0.00000 0.00000 2.26543 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79210 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A10 1.90137 0.00000 -0.00000 0.00001 0.00001 1.90138 A11 1.93027 0.00000 -0.00000 0.00001 0.00001 1.93028 A12 1.92150 -0.00000 0.00000 -0.00001 -0.00001 1.92149 A13 1.90936 -0.00000 0.00000 -0.00001 -0.00001 1.90935 A14 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A15 1.93879 -0.00000 -0.00000 -0.00000 -0.00000 1.93879 A16 1.94732 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88331 -0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90034 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87852 -0.00000 0.00000 -0.00001 -0.00001 1.87851 A24 1.89095 -0.00000 -0.00000 0.00001 0.00000 1.89095 A25 1.95275 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13409 -0.00001 -0.00000 -0.00001 -0.00001 2.13408 A28 2.11402 0.00000 0.00000 0.00001 0.00001 2.11403 A29 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 A30 1.91359 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 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A55 2.13893 0.00000 0.00000 0.00000 0.00000 2.13893 A56 2.21761 -0.00000 -0.00000 -0.00000 -0.00000 2.21760 A57 1.92179 -0.00000 -0.00000 0.00000 -0.00000 1.92179 A58 2.11125 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15611 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 -0.00000 0.00000 0.00000 2.08777 A76 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A79 2.10371 -0.00000 -0.00000 -0.00000 -0.00000 2.10371 A80 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 -0.00000 -0.00000 2.09361 A84 3.14077 -0.00000 -0.00001 -0.00002 -0.00003 3.14074 A85 3.14141 -0.00001 -0.00003 -0.00009 -0.00013 3.14129 D1 0.00644 0.00000 -0.00000 0.00003 0.00003 0.00647 D2 -3.13337 0.00000 -0.00000 0.00000 0.00000 -3.13337 D3 -0.00671 -0.00000 0.00000 -0.00003 -0.00003 -0.00674 D4 3.12555 -0.00000 -0.00000 -0.00000 -0.00001 3.12555 D5 -2.88212 0.00000 0.00000 0.00003 0.00003 -2.88209 D6 -0.80316 -0.00000 0.00000 0.00002 0.00003 -0.80313 D7 1.32062 0.00000 0.00000 0.00003 0.00003 1.32066 D8 3.02898 0.00000 -0.00001 0.00005 0.00004 3.02902 D9 0.01515 0.00000 0.00000 0.00002 0.00003 0.01518 D10 -1.02205 -0.00000 -0.00000 -0.00002 -0.00003 -1.02208 D11 1.05280 0.00000 -0.00000 -0.00001 -0.00002 1.05279 D12 3.12419 -0.00000 -0.00000 -0.00002 -0.00002 3.12417 D13 1.96263 -0.00000 -0.00002 0.00001 -0.00001 1.96262 D14 -2.24571 0.00000 -0.00002 0.00002 0.00000 -2.24570 D15 -0.17432 -0.00000 -0.00002 0.00002 -0.00000 -0.17432 D16 -0.02114 -0.00000 -0.00000 -0.00002 -0.00003 -0.02116 D17 3.12575 -0.00000 0.00000 -0.00001 -0.00000 3.12575 D18 -3.01881 -0.00000 0.00001 -0.00005 -0.00004 -3.01885 D19 0.12808 0.00000 0.00002 -0.00004 -0.00002 0.12806 D20 -0.00420 -0.00000 0.00000 -0.00002 -0.00002 -0.00422 D21 3.13554 0.00000 0.00000 0.00001 0.00001 3.13555 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D24 -0.00476 -0.00000 -0.00000 -0.00002 -0.00002 -0.00478 D25 3.13130 -0.00000 -0.00000 -0.00000 -0.00000 3.13130 D26 0.01681 0.00000 0.00000 0.00001 0.00001 0.01682 D27 -3.13038 -0.00000 -0.00000 -0.00001 -0.00001 -3.13039 D28 -0.00737 -0.00000 -0.00000 0.00001 0.00000 -0.00736 D29 3.13987 -0.00000 -0.00000 -0.00001 -0.00001 3.13985 D30 -0.90952 -0.00000 0.00000 -0.00003 -0.00002 -0.90954 D31 1.23910 0.00000 0.00000 -0.00002 -0.00002 1.23908 D32 -2.99363 0.00000 0.00000 -0.00002 -0.00002 -2.99365 D33 -2.97547 -0.00000 0.00000 -0.00003 -0.00003 -2.97550 D34 -0.82685 -0.00000 0.00000 -0.00003 -0.00003 -0.82688 D35 1.22361 -0.00000 0.00000 -0.00003 -0.00003 1.22358 D36 1.18433 0.00000 0.00000 -0.00002 -0.00002 1.18431 D37 -2.95024 0.00000 0.00000 -0.00002 -0.00002 -2.95025 D38 -0.89978 0.00000 0.00000 -0.00002 -0.00002 -0.89980 D39 1.29240 0.00000 -0.00000 -0.00001 -0.00002 1.29238 D40 -0.78815 -0.00000 -0.00000 -0.00002 -0.00003 -0.78818 D41 -2.89792 -0.00000 -0.00000 -0.00002 -0.00003 -2.89795 D42 -2.94348 0.00000 -0.00000 -0.00001 -0.00001 -2.94349 D43 1.25915 0.00000 0.00000 -0.00002 -0.00002 1.25913 D44 -0.85062 0.00000 -0.00000 -0.00002 -0.00002 -0.85064 D45 -0.83199 -0.00000 0.00000 -0.00003 -0.00003 -0.83202 D46 -2.91254 -0.00000 0.00000 -0.00004 -0.00004 -2.91258 D47 1.26087 -0.00000 0.00000 -0.00004 -0.00004 1.26084 D48 -3.03550 -0.00000 -0.00000 -0.00003 -0.00004 -3.03554 D49 0.10963 -0.00000 -0.00001 -0.00003 -0.00004 0.10959 D50 1.19044 -0.00000 -0.00000 -0.00003 -0.00004 1.19040 D51 -1.94761 -0.00000 -0.00001 -0.00004 -0.00004 -1.94765 D52 -0.92825 0.00000 -0.00000 -0.00002 -0.00002 -0.92827 D53 2.21689 0.00000 -0.00001 -0.00002 -0.00003 2.21686 D54 1.10987 0.00000 0.00000 0.00000 0.00001 1.10987 D55 -0.99036 0.00000 0.00001 -0.00000 0.00000 -0.99035 D56 -3.08492 0.00000 0.00000 -0.00000 0.00000 -3.08492 D57 -1.05468 -0.00000 0.00000 -0.00000 0.00000 -1.05467 D58 3.12829 -0.00000 0.00000 -0.00000 0.00000 3.12829 D59 1.03372 -0.00000 0.00000 -0.00000 0.00000 1.03372 D60 -3.12373 -0.00000 0.00000 -0.00000 0.00000 -3.12372 D61 1.05924 -0.00000 0.00000 -0.00000 0.00000 1.05924 D62 -1.03533 -0.00000 0.00000 -0.00000 0.00000 -1.03533 D63 1.86264 0.00000 0.00000 0.00003 0.00003 1.86267 D64 -1.27697 0.00000 0.00000 -0.00000 0.00000 -1.27697 D65 -2.26097 0.00000 0.00000 0.00003 0.00003 -2.26094 D66 0.88260 -0.00000 0.00000 0.00000 0.00000 0.88261 D67 -0.17245 0.00000 0.00000 0.00003 0.00004 -0.17242 D68 2.97112 0.00000 0.00000 0.00000 0.00001 2.97112 D69 0.00876 -0.00000 -0.00000 0.00000 -0.00000 0.00876 D70 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D71 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D72 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D73 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D75 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D76 -3.13200 -0.00000 -0.00000 -0.00001 -0.00001 -3.13201 D77 3.13672 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D78 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13641 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13375 0.00000 -0.00000 0.00001 0.00001 3.13376 D84 -0.00810 0.00000 0.00000 0.00001 0.00001 -0.00809 D85 0.00601 0.00000 -0.00000 0.00003 0.00003 0.00603 D86 -3.12530 -0.00000 0.00000 -0.00000 -0.00000 -3.12530 D87 3.13816 0.00000 -0.00000 0.00002 0.00002 3.13818 D88 0.00685 -0.00000 0.00000 -0.00001 -0.00000 0.00685 D89 -2.95255 -0.00000 0.00001 -0.00003 -0.00002 -2.95257 D90 0.18939 -0.00000 0.00001 -0.00003 -0.00002 0.18938 D91 0.19883 -0.00000 0.00001 -0.00003 -0.00002 0.19881 D92 -2.94241 -0.00000 0.00001 -0.00002 -0.00001 -2.94243 D93 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00313 -0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00102 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D101 -3.13239 0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02370 0.00000 0.00000 0.00000 0.00000 0.02371 D103 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D104 -3.11824 -0.00000 0.00000 -0.00001 -0.00000 -3.11824 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D106 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D107 -0.00728 0.00000 -0.00000 0.00000 0.00000 -0.00728 D108 3.13652 0.00000 -0.00000 0.00000 0.00000 3.13652 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12278 0.00000 -0.00000 0.00000 0.00000 3.12278 D112 -0.01180 0.00000 -0.00000 0.00000 0.00000 -0.01180 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13971 0.00000 0.00000 -0.00000 0.00000 -3.13971 D119 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.044509D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744523 -1.571411 2.611261 2 9 0 -3.549567 -0.897086 1.751069 3 9 0 -6.947245 -0.978590 -1.464876 4 8 0 -0.786389 0.288484 -1.238313 5 7 0 -2.180584 2.002272 0.773520 6 7 0 1.563274 -1.046935 0.241376 7 7 0 -1.974332 2.736723 -0.338675 8 7 0 -3.798988 3.473408 0.762285 9 7 0 8.678256 0.816001 -1.719522 10 6 0 -1.504053 -0.188439 -0.127678 11 6 0 -0.870750 -1.550117 0.279618 12 6 0 -1.369866 0.828237 1.031433 13 6 0 -2.977494 -0.400386 -0.488769 14 6 0 -0.778366 -2.495430 -0.920749 15 6 0 0.492183 -1.365213 0.895471 16 6 0 -3.933667 -0.749671 0.462314 17 6 0 -3.426527 -0.254452 -1.801836 18 6 0 2.659930 -0.941181 1.072568 19 6 0 -5.271455 -0.949387 0.170781 20 6 0 -4.760745 -0.446844 -2.148107 21 6 0 -3.278558 2.444651 1.407158 22 6 0 2.403269 -1.186669 2.393803 23 6 0 -5.659382 -0.790825 -1.151217 24 6 0 3.963391 -0.574839 0.487425 25 6 0 -2.968247 3.607862 -0.299659 26 6 0 5.148961 -0.668314 1.227398 27 6 0 4.018640 -0.123001 -0.836889 28 6 0 6.363591 -0.309533 0.665000 29 6 0 5.229491 0.236717 -1.409406 30 6 0 6.405849 0.145792 -0.657962 31 6 0 7.664704 0.517117 -1.246666 32 1 0 -1.528595 -1.982774 1.041243 33 1 0 -0.322183 1.130851 1.103967 34 1 0 -1.694245 0.405405 1.982345 35 1 0 -0.109019 -2.071923 -1.670096 36 1 0 -1.764304 -2.646628 -1.366267 37 1 0 -0.385546 -3.463875 -0.603854 38 1 0 -1.010297 1.229004 -1.350725 39 1 0 -2.700398 0.008053 -2.562263 40 1 0 -5.980434 -1.215606 0.944388 41 1 0 -5.107585 -0.334532 -3.168074 42 1 0 -3.645503 1.993805 2.318773 43 1 0 3.080926 -1.154737 3.233808 44 1 0 -3.090282 4.364729 -1.060806 45 1 0 5.128770 -1.036703 2.247537 46 1 0 3.098623 -0.057312 -1.405950 47 1 0 7.280513 -0.384799 1.238602 48 1 0 5.271312 0.588920 -2.434005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431011 0.000000 3 F 8.725230 4.679013 0.000000 4 O 4.541159 4.239946 6.293883 0.000000 5 N 4.970388 3.352014 6.051200 2.988030 0.000000 6 N 2.561598 5.333177 8.680144 3.081191 4.857707 7 N 5.886792 4.478054 6.308863 2.866083 1.348680 8 N 7.036505 4.487886 5.889997 4.818909 2.187143 9 N 9.348772 12.825729 15.730279 9.491540 11.204326 10 C 3.804011 2.866356 5.660458 1.405706 2.463548 11 C 2.836569 3.125328 6.347731 2.385725 3.818255 12 C 3.567186 2.871535 6.372075 2.404896 1.449876 13 C 4.983463 2.364498 4.128684 2.416050 2.828640 14 C 3.955768 4.168077 6.375887 2.801979 5.006604 15 C 1.746462 4.157756 7.814461 2.987055 4.300989 16 C 5.213319 1.352832 3.584427 3.724951 3.277703 17 C 6.213491 3.612651 3.610177 2.753664 3.643849 18 C 2.536444 6.246612 9.936691 4.327743 5.673087 19 C 6.521875 2.337721 2.341901 4.861450 4.316141 20 C 7.363709 4.107705 2.351667 4.142939 4.603402 21 C 5.810663 3.370301 5.781559 4.225930 1.342663 22 C 1.716610 5.994433 10.117550 5.053935 5.814324 23 C 7.468304 3.589690 1.338742 4.991849 4.858810 24 C 3.983083 7.625299 11.091280 5.126784 6.668717 25 C 7.005926 4.983772 6.182694 4.081648 2.085677 26 C 4.704225 8.717279 12.396080 6.497967 7.814107 27 C 4.970661 8.035826 11.017125 4.839294 6.748377 28 C 6.078996 9.989768 13.496754 7.423101 8.852070 29 C 6.288881 9.399254 12.237359 6.018535 7.924113 30 C 6.759232 10.295695 13.424622 7.217025 8.900702 31 C 8.193562 11.693856 14.689922 8.454189 10.159554 32 H 2.793071 2.401437 6.053989 3.302402 4.046895 33 H 3.272923 3.866171 7.412162 2.532064 2.078996 34 H 3.201707 2.278638 6.433723 3.348210 2.061011 35 H 4.394209 4.992192 6.928118 2.493349 5.182829 36 H 4.824006 3.995728 5.445637 3.096381 5.134613 37 H 3.898133 4.705857 7.069222 3.826671 5.915918 38 H 5.159366 4.537541 6.335129 0.973318 2.545572 39 H 6.413076 4.488340 4.495935 2.344124 3.921042 40 H 6.937587 2.580950 2.606810 5.831345 4.982248 41 H 8.317316 5.190554 2.588444 4.773349 5.437293 42 H 5.662918 2.947667 5.835464 4.871911 2.129287 43 H 2.453561 6.799143 11.075779 6.085958 6.610841 44 H 7.964142 5.983668 6.602310 4.685638 3.126260 45 H 4.431684 8.693647 12.633904 6.992594 8.052003 46 H 4.896149 7.407458 10.088196 3.903972 6.071409 47 H 6.783170 10.854294 14.494498 8.465419 9.768662 48 H 7.114321 9.875777 12.356756 6.181883 8.235080 6 7 8 9 10 6 N 0.000000 7 N 5.212215 0.000000 8 N 7.032688 2.254814 0.000000 9 N 7.611742 10.912082 12.996261 0.000000 10 C 3.206511 2.970228 4.412242 10.354819 0.000000 11 C 2.485785 4.469583 5.834667 10.038854 1.555998 12 C 3.569842 2.425880 3.601388 10.417901 1.547635 13 C 4.644320 3.297016 4.152862 11.783499 1.531775 14 C 2.988637 5.398571 6.898100 10.051434 2.545151 15 C 1.294750 4.942943 6.468704 8.866097 2.533099 16 C 5.509404 4.078666 4.235861 12.894663 2.562439 17 C 5.449849 3.632745 4.539866 12.152301 2.550111 18 C 1.380115 6.082348 7.829590 6.863214 4.398405 19 C 6.835790 4.971718 4.698846 14.187469 3.855054 20 C 6.786970 4.601439 4.976318 13.505007 3.841217 21 C 6.082233 2.198692 1.321003 12.465715 3.526720 22 C 2.314748 6.482502 7.927556 7.765668 4.756206 23 C 7.360141 5.165599 5.030530 14.438585 4.321720 24 C 2.458450 6.848754 8.758903 5.388413 5.515488 25 C 6.518783 1.322223 1.354967 12.060329 4.072510 26 C 3.738013 8.049109 9.870966 4.831506 6.806549 27 C 2.836394 6.658975 8.752532 4.834541 5.568429 28 C 4.875065 8.933532 10.844266 3.508624 7.908402 29 C 4.220662 7.700101 9.833913 3.510801 6.867620 30 C 5.067735 8.777374 10.827226 2.596136 7.934700 31 C 6.472092 9.932880 12.007988 1.157675 9.263695 32 H 3.327948 4.937257 5.916285 10.937768 2.141639 33 H 3.006953 2.718388 4.206244 9.438174 2.157381 34 H 3.968840 3.301610 3.915499 11.020943 2.200232 35 H 2.738776 5.326833 7.091054 9.249798 2.805831 36 H 4.026948 5.484572 6.791577 11.007345 2.764874 37 H 3.217750 6.406401 7.851357 10.085364 3.493749 38 H 3.786549 2.055924 4.156797 9.704362 1.936177 39 H 5.210786 3.594044 4.926277 11.438390 2.719753 40 H 7.578272 5.772002 5.174816 15.036656 4.716183 41 H 7.525439 5.220668 5.626771 13.909401 4.717074 42 H 6.379109 3.225953 2.153007 13.021908 3.915752 43 H 3.357013 7.311753 8.652246 7.729772 5.766746 44 H 7.255161 2.101718 2.149506 12.309584 4.911027 45 H 4.091154 8.448744 10.111969 5.636393 7.096163 46 H 2.459743 5.889022 8.046382 5.656262 4.778682 47 H 5.841207 9.893627 11.741719 3.485126 8.892349 48 H 4.856257 7.842373 10.040262 3.488456 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543798 0.000000 13 C 2.520053 2.530809 0.000000 14 C 1.530697 3.899699 3.067895 0.000000 15 C 1.507001 2.880440 3.858195 2.488040 0.000000 16 C 3.171049 3.063782 1.393135 3.862183 4.489394 17 C 3.541637 3.664625 1.395375 3.579253 4.885237 18 C 3.669506 4.401339 5.874587 4.267421 2.215918 19 C 4.442851 4.372992 2.449218 4.875401 5.823882 20 C 4.716261 4.820100 2.436298 4.643538 6.140034 21 C 4.798652 2.529243 3.432115 6.006206 5.384735 22 C 3.914214 4.489148 6.154678 4.777229 2.434980 23 C 5.055176 5.077919 2.789947 5.175240 6.508503 24 C 4.935917 5.541498 7.011367 5.306212 3.583362 25 C 5.598196 3.471735 4.012717 6.513947 6.175304 26 C 6.157336 6.691276 8.310011 6.564000 4.720320 27 C 5.214344 5.781997 7.010280 5.352264 4.120687 28 C 7.350052 7.825289 9.412507 7.635463 5.970009 29 C 6.577121 7.061098 8.282999 6.617988 5.506426 30 C 7.530210 7.986335 9.400748 7.658855 6.298233 31 C 8.913865 9.322553 10.708529 8.970346 7.718613 32 H 1.095456 2.815506 2.635184 2.162191 2.118059 33 H 2.857983 1.092921 3.454297 4.178217 2.633818 34 H 2.720567 1.090065 2.898694 4.204953 3.016098 35 H 2.157290 4.159198 3.523878 1.090369 2.728190 36 H 2.170187 4.240193 2.699526 1.092437 3.442269 37 H 2.162964 4.697369 4.014524 1.092070 2.724476 38 H 3.225059 2.442249 2.695875 3.756338 3.746038 39 H 3.721799 3.918886 2.131427 3.557555 4.902485 40 H 5.163592 5.044027 3.425810 5.672582 6.474530 41 H 5.595980 5.740943 3.423492 5.334986 6.995148 42 H 4.941334 2.862571 3.749757 6.234437 5.516269 43 H 4.949678 5.347167 7.150600 5.826830 3.494812 44 H 6.458208 4.454668 4.800652 7.240604 7.035148 45 H 6.334867 6.869438 8.579264 6.860042 4.840861 46 H 4.563500 5.166472 6.154520 4.605528 3.714927 47 H 8.289795 8.737473 10.402439 8.605992 6.867341 48 H 7.047280 7.494783 8.532611 6.957137 6.143624 16 17 18 19 20 16 C 0.000000 17 C 2.372510 0.000000 18 C 6.624545 6.765999 0.000000 19 C 1.383675 2.788891 7.982490 0.000000 20 C 2.755006 1.391782 8.104538 2.427059 0.000000 21 C 3.394936 4.195795 6.844081 4.125501 4.816382 22 C 6.639154 7.242854 1.368138 7.993717 8.514657 23 C 2.362894 2.386764 8.612710 1.386834 1.385518 24 C 7.899033 7.743013 1.474995 9.247861 9.114437 25 C 4.527773 4.169415 7.365675 5.127826 4.803171 26 C 9.115157 9.104204 2.508725 10.477619 10.471168 27 C 8.082068 7.508590 2.482244 9.381055 8.882667 28 C 10.308652 10.096272 3.779179 11.663102 11.475333 29 C 9.404241 8.678818 3.761686 10.685209 10.040804 30 C 10.438509 9.906779 4.267102 11.757792 11.281160 31 C 11.791843 11.131888 5.705545 13.095954 12.495343 32 H 2.764068 3.830449 4.316206 3.979270 4.793519 33 H 4.122001 4.472103 3.631432 5.449176 5.724154 34 H 2.942738 4.213815 4.647561 4.232453 5.214440 35 H 4.574216 3.785025 4.058062 5.594610 4.950548 36 H 3.412959 2.945372 5.332008 4.188467 3.798550 37 H 4.592687 4.580734 4.295265 5.549307 5.534397 38 H 3.968420 2.870942 4.904346 5.021737 4.184513 39 H 3.353082 1.083707 6.545697 3.872538 2.150229 40 H 2.153775 3.871434 8.645671 1.082586 3.412061 41 H 3.837986 2.167712 8.870476 3.398949 1.083164 42 H 3.325077 4.699151 7.065808 3.989983 5.210907 43 H 7.553130 8.277389 2.212194 8.898684 9.537187 44 H 5.402617 4.690311 8.109802 5.874875 5.208062 45 H 9.241058 9.497496 2.735845 10.605904 10.838455 46 H 7.309095 6.540120 2.667720 8.563883 7.903936 47 H 11.246936 11.131125 4.656921 12.609952 12.508618 48 H 9.742285 8.761467 4.632125 10.968192 10.089435 21 22 23 24 25 21 C 0.000000 22 C 6.814918 0.000000 23 C 4.762553 8.816473 0.000000 24 C 7.899941 2.538227 9.763686 0.000000 25 C 2.088679 7.687356 5.226452 8.134009 0.000000 26 C 8.985875 3.027873 11.067660 1.400669 9.300895 27 C 8.054669 3.765393 9.706128 1.400363 7.938800 28 C 10.055216 4.409340 12.168902 2.421338 10.166599 29 C 9.230109 4.947521 10.940295 2.420661 8.933032 30 C 10.165492 5.206666 12.111580 2.792279 9.999399 31 C 11.424236 6.621073 13.388469 4.230740 11.113468 32 H 4.774763 4.233528 4.826078 5.696570 5.926705 33 H 3.249330 3.802981 6.104456 4.653564 3.886824 34 H 2.645641 4.415157 5.193504 5.933339 4.133565 35 H 6.317825 4.859068 5.719876 4.845688 6.504863 36 H 5.992160 5.799851 4.319941 6.366708 6.458001 37 H 6.879271 4.684987 5.937858 5.333917 7.534742 38 H 3.772099 5.613323 5.072820 5.600912 3.255346 39 H 4.693355 7.213693 3.374143 7.351629 4.260252 40 H 4.572939 8.508120 2.162192 9.974921 5.821235 41 H 5.657026 9.384750 2.140186 9.782792 5.324194 42 H 1.081181 6.834375 4.883718 8.236931 3.149610 43 H 7.532283 1.079745 9.785391 2.942388 8.471141 44 H 3.132569 8.539990 5.760918 8.749323 1.080316 45 H 9.138338 2.733539 11.313541 2.160884 9.675839 46 H 7.405528 4.024561 8.792360 2.144884 7.173862 47 H 10.932894 5.075923 13.164990 3.406417 11.106064 48 H 9.555027 5.889492 11.091858 3.405840 9.031045 26 27 28 29 30 26 C 0.000000 27 C 2.415837 0.000000 28 C 1.385764 2.790924 0.000000 29 C 2.788961 1.386843 2.426465 0.000000 30 C 2.407721 2.408948 1.399763 1.398840 0.000000 31 C 3.722258 3.724440 2.455751 2.456700 1.438461 32 H 6.808246 6.144750 8.076379 7.523533 8.388891 33 H 5.760699 4.917501 6.853246 6.159351 7.024326 34 H 6.967947 6.392523 8.196051 7.711715 8.523505 35 H 6.165383 4.640055 7.103054 5.822153 6.956018 36 H 7.644217 6.331775 8.697743 7.564965 8.663181 37 H 6.465246 5.532866 7.557163 6.772882 7.691273 38 H 6.941397 5.232796 7.797721 6.318467 7.526785 39 H 8.742507 6.938269 9.626629 8.016514 9.304250 40 H 11.146436 10.215098 12.380387 11.546082 12.563476 41 H 11.163705 9.421632 12.094666 10.501160 11.793665 42 H 9.253138 8.554423 10.402994 9.785305 10.644519 43 H 2.922166 4.302831 4.253120 5.302067 5.281322 44 H 9.922324 8.409913 10.686573 9.294118 10.398953 45 H 1.084805 3.403075 2.134944 3.873626 3.386909 46 H 3.392894 1.083779 3.874592 2.151060 3.396834 47 H 2.150353 3.875050 1.084173 3.406600 2.154883 48 H 3.873175 2.150999 3.406482 1.084250 2.153571 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348205 3.339765 0.000000 34 H 9.900956 2.572258 1.783360 0.000000 35 H 8.204462 3.061781 4.242480 4.689395 0.000000 36 H 9.946345 2.508458 4.738261 4.531337 1.778360 37 H 9.003779 2.491297 4.902262 4.834505 1.775069 38 H 8.704783 4.038027 2.551205 3.500779 3.436629 39 H 10.460654 4.280393 4.511964 4.671583 3.440567 40 H 13.928131 4.518495 6.127571 4.698558 6.484005 41 H 12.944052 5.765780 6.580102 6.222958 5.499829 42 H 11.950471 4.682581 3.642100 2.538426 6.704322 43 H 6.624256 5.171139 4.619664 5.177110 5.921593 44 H 11.424027 6.866460 4.775623 5.185165 7.119666 45 H 4.588548 6.831596 5.976532 6.978791 6.622233 46 H 4.604827 5.577393 4.406057 5.887804 3.797026 47 H 2.671631 8.955046 7.753471 9.040124 8.118627 48 H 2.672687 8.057896 6.640642 8.249655 6.050752 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948328 4.792832 0.000000 39 H 3.058433 4.609575 2.411429 0.000000 40 H 5.016244 6.225314 5.995492 4.955056 0.000000 41 H 4.446327 6.218172 4.747122 2.505777 4.295405 42 H 6.217077 6.996809 4.581970 5.353592 4.200137 43 H 6.845633 5.663586 6.590772 8.268629 9.346304 44 H 7.142174 8.295266 3.774011 4.624609 6.596508 45 H 7.947698 6.665529 7.467868 9.247786 11.186805 46 H 5.509464 4.938367 4.305912 5.913542 9.449604 47 H 9.680388 8.464266 8.834393 10.687352 13.290203 48 H 7.817207 7.195460 6.406388 7.993873 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137127 0.000000 43 H 10.426339 7.483011 0.000000 44 H 5.531107 4.165465 9.326951 0.000000 45 H 11.601932 9.283152 2.276033 10.376580 0.000000 46 H 8.397844 7.972696 4.767810 7.614205 4.292863 47 H 13.148623 11.233982 4.712767 11.636094 2.464331 48 H 10.445722 10.201577 6.321569 9.276780 4.957802 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488993 4.298030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891444 0.0619900 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186699666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000006 -0.000005 -0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2721 1524. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000001783 -0.000002028 -0.000003158 2 9 0.000000300 -0.000002195 -0.000000624 3 9 -0.000000223 0.000000976 -0.000001245 4 8 -0.000000574 0.000001311 -0.000001026 5 7 -0.000001530 -0.000002399 0.000002320 6 7 -0.000000116 0.000000295 0.000000504 7 7 0.000001833 0.000000405 0.000003236 8 7 0.000000782 -0.000000854 0.000003207 9 7 -0.000000842 0.000001469 0.000001744 10 6 0.000000607 -0.000000660 0.000001562 11 6 -0.000000003 -0.000000042 -0.000001244 12 6 -0.000000166 -0.000001021 0.000001094 13 6 -0.000000609 0.000000114 -0.000003004 14 6 -0.000000312 -0.000000058 -0.000003461 15 6 0.000001734 -0.000001936 -0.000000203 16 6 -0.000000127 -0.000000802 0.000000596 17 6 0.000000198 0.000002014 -0.000001050 18 6 -0.000001890 -0.000000510 -0.000001542 19 6 -0.000000476 -0.000000751 -0.000001488 20 6 -0.000000559 0.000001998 -0.000000581 21 6 0.000001343 -0.000002455 0.000002107 22 6 0.000001498 -0.000003917 -0.000000536 23 6 0.000001109 0.000001404 -0.000000668 24 6 0.000000573 -0.000000450 0.000000094 25 6 -0.000002780 -0.000000092 0.000005777 26 6 0.000002126 -0.000000325 -0.000000862 27 6 0.000000029 0.000002138 -0.000002677 28 6 -0.000002577 -0.000001435 0.000001495 29 6 -0.000000051 0.000001348 0.000001555 30 6 0.000000781 0.000001216 -0.000000820 31 6 0.000000045 0.000003825 0.000000203 32 1 0.000000441 -0.000001043 -0.000001954 33 1 0.000000095 -0.000001230 0.000001472 34 1 -0.000000420 -0.000002425 0.000000703 35 1 0.000000417 0.000002180 -0.000002317 36 1 0.000000342 0.000001436 -0.000002936 37 1 0.000000138 0.000000840 -0.000004064 38 1 0.000000133 0.000001886 0.000001884 39 1 0.000000403 0.000002978 0.000000516 40 1 0.000000305 -0.000001663 -0.000000920 41 1 0.000000088 0.000003347 -0.000000546 42 1 -0.000000781 -0.000002051 0.000002463 43 1 0.000000527 -0.000003623 -0.000001184 44 1 -0.000000518 0.000001039 0.000005229 45 1 0.000000094 -0.000002449 -0.000000419 46 1 0.000000508 0.000001898 0.000000083 47 1 0.000000274 -0.000001108 0.000000414 48 1 -0.000000387 0.000003403 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005777 RMS 0.000001702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002186 RMS 0.000000482 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= -1.01D-09 DEPred=-1.04D-09 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.38D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00275 0.00373 0.00494 0.00621 0.00758 Eigenvalues --- 0.00889 0.01042 0.01286 0.01322 0.01493 Eigenvalues --- 0.01584 0.01785 0.01810 0.02088 0.02092 Eigenvalues --- 0.02108 0.02148 0.02155 0.02178 0.02184 Eigenvalues --- 0.02186 0.02197 0.02208 0.02210 0.02214 Eigenvalues --- 0.02237 0.02251 0.02272 0.02279 0.02292 Eigenvalues --- 0.02413 0.02492 0.02517 0.02631 0.02773 Eigenvalues --- 0.03970 0.04857 0.04921 0.05187 0.05538 Eigenvalues --- 0.05650 0.05742 0.05853 0.06640 0.06845 Eigenvalues --- 0.07176 0.08027 0.08332 0.09270 0.12569 Eigenvalues --- 0.14621 0.15707 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16025 0.16060 0.16112 0.16272 0.16933 Eigenvalues --- 0.17562 0.19216 0.20385 0.21957 0.22307 Eigenvalues --- 0.22640 0.23199 0.23484 0.24045 0.24103 Eigenvalues --- 0.24181 0.24451 0.24733 0.24957 0.25009 Eigenvalues --- 0.25110 0.25177 0.25936 0.26021 0.27018 Eigenvalues --- 0.28401 0.29141 0.29309 0.29998 0.31034 Eigenvalues --- 0.31604 0.33053 0.33564 0.34035 0.34472 Eigenvalues --- 0.34522 0.34569 0.34582 0.34890 0.35252 Eigenvalues --- 0.35422 0.35478 0.35499 0.35526 0.35604 Eigenvalues --- 0.35664 0.35732 0.35894 0.36092 0.36255 Eigenvalues --- 0.36866 0.39674 0.39972 0.41896 0.42550 Eigenvalues --- 0.43010 0.43915 0.45073 0.45799 0.46532 Eigenvalues --- 0.46607 0.46871 0.47323 0.47452 0.47599 Eigenvalues --- 0.48000 0.48826 0.49526 0.50207 0.52628 Eigenvalues --- 0.52936 0.53763 0.55040 0.56604 0.61219 Eigenvalues --- 0.63021 0.65397 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.06750799D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75223900D-03 Quartic linear search produced a step of -0.03785. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24392 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63264 0.00000 0.00000 -0.00000 -0.00000 2.63264 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64630 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64343 -0.00000 -0.00000 0.00000 0.00000 2.64343 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26543 0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93028 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93879 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13408 -0.00000 0.00000 -0.00001 -0.00001 2.13408 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17959 -0.00000 -0.00000 0.00000 0.00000 2.17960 A39 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A40 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09582 0.00000 -0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 -0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 -0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 -0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13893 0.00000 -0.00000 0.00000 0.00000 2.13894 A56 2.21760 -0.00000 0.00000 -0.00001 -0.00001 2.21760 A57 1.92179 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 0.00000 2.08031 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12435 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 -0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 -0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 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-0.00000 -3.13971 D119 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.954239D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571448 2.611253 2 9 0 -3.549540 -0.897113 1.751074 3 9 0 -6.947262 -0.978592 -1.464828 4 8 0 -0.786403 0.288467 -1.238336 5 7 0 -2.180574 2.002269 0.773489 6 7 0 1.563267 -1.046923 0.241379 7 7 0 -1.974301 2.736718 -0.338704 8 7 0 -3.798944 3.473442 0.762253 9 7 0 8.678256 0.816026 -1.719492 10 6 0 -1.504055 -0.188449 -0.127690 11 6 0 -0.870753 -1.550126 0.279612 12 6 0 -1.369865 0.828232 1.031414 13 6 0 -2.977500 -0.400396 -0.488770 14 6 0 -0.778373 -2.495445 -0.920753 15 6 0 0.492180 -1.365223 0.895467 16 6 0 -3.933659 -0.749687 0.462324 17 6 0 -3.426550 -0.254444 -1.801829 18 6 0 2.659926 -0.941188 1.072568 19 6 0 -5.271451 -0.949402 0.170808 20 6 0 -4.760773 -0.446833 -2.148083 21 6 0 -3.278540 2.444672 1.407124 22 6 0 2.403273 -1.186724 2.393796 23 6 0 -5.659396 -0.790825 -1.151183 24 6 0 3.963386 -0.574833 0.487428 25 6 0 -2.968203 3.607874 -0.299692 26 6 0 5.148954 -0.668307 1.227405 27 6 0 4.018637 -0.122985 -0.836884 28 6 0 6.363582 -0.309517 0.665014 29 6 0 5.229487 0.236742 -1.409395 30 6 0 6.405843 0.145819 -0.657946 31 6 0 7.664697 0.517154 -1.246644 32 1 0 -1.528596 -1.982779 1.041240 33 1 0 -0.322180 1.130840 1.103953 34 1 0 -1.694253 0.405408 1.982327 35 1 0 -0.109025 -2.071941 -1.670102 36 1 0 -1.764311 -2.646642 -1.366270 37 1 0 -0.385555 -3.463890 -0.603857 38 1 0 -1.010289 1.228994 -1.350733 39 1 0 -2.700430 0.008075 -2.562259 40 1 0 -5.980416 -1.215631 0.944425 41 1 0 -5.107628 -0.334508 -3.168044 42 1 0 -3.645496 1.993839 2.318741 43 1 0 3.080938 -1.154822 3.233797 44 1 0 -3.090224 4.364743 -1.060838 45 1 0 5.128762 -1.036702 2.247543 46 1 0 3.098623 -0.057296 -1.405951 47 1 0 7.280501 -0.384783 1.238621 48 1 0 5.271308 0.588954 -2.433991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430983 0.000000 3 F 8.725219 4.679014 0.000000 4 O 4.541184 4.239941 6.293880 0.000000 5 N 4.970414 3.352038 6.051191 2.988021 0.000000 6 N 2.561596 5.333144 8.680146 3.081197 4.857680 7 N 5.886810 4.478089 6.308885 2.866072 1.348680 8 N 7.036532 4.487952 5.890026 4.818903 2.187143 9 N 9.348771 12.825704 15.730300 9.491554 11.204298 10 C 3.804023 2.866351 5.660456 1.405706 2.463544 11 C 2.836568 3.125305 6.347731 2.385730 3.818253 12 C 3.567209 2.871535 6.372064 2.404899 1.449875 13 C 4.983467 2.364499 4.128682 2.416048 2.828637 14 C 3.955761 4.168056 6.375896 2.801980 5.006601 15 C 1.746461 4.157727 7.814460 2.987069 4.300988 16 C 5.213306 1.352832 3.584427 3.724947 3.277712 17 C 6.213504 3.612654 3.610176 2.753662 3.643827 18 C 2.536445 6.246582 9.936692 4.327761 5.673079 19 C 6.521859 2.337723 2.341901 4.861447 4.316146 20 C 7.363716 4.107707 2.351667 4.142937 4.603381 21 C 5.810694 3.370351 5.781554 4.225923 1.342662 22 C 1.716612 5.994411 10.117550 5.053970 5.814355 23 C 7.468297 3.589691 1.338742 4.991846 4.858800 24 C 3.983084 7.625269 11.091284 5.126797 6.668698 25 C 7.005947 4.983824 6.182728 4.081637 2.085676 26 C 4.704223 8.717246 12.396081 6.497981 7.814089 27 C 4.970666 8.035802 11.017138 4.839304 6.748349 28 C 6.078993 9.989734 13.496757 7.423113 8.852046 29 C 6.288885 9.399229 12.237375 6.018544 7.924081 30 C 6.759233 10.295666 13.424633 7.217036 8.900672 31 C 8.193562 11.693827 14.689936 8.454198 10.159521 32 H 2.793063 2.401405 6.053983 3.302405 4.046897 33 H 3.272945 3.866163 7.412156 2.532077 2.078996 34 H 3.201739 2.278625 6.433695 3.348215 2.061010 35 H 4.394204 4.992175 6.928134 2.493349 5.182821 36 H 4.823999 3.995714 5.445649 3.096375 5.134610 37 H 3.898120 4.705831 7.069228 3.826673 5.915916 38 H 5.159377 4.537548 6.335149 0.973319 2.545553 39 H 6.413097 4.488340 4.495937 2.344119 3.921005 40 H 6.937558 2.580948 2.606814 5.831341 4.982259 41 H 8.317328 5.190556 2.588444 4.773349 5.437266 42 H 5.662958 2.947721 5.835443 4.871910 2.129289 43 H 2.453565 6.799127 11.075782 6.086000 6.610889 44 H 7.964163 5.983723 6.602362 4.685629 3.126260 45 H 4.431681 8.693612 12.633900 6.992610 8.051991 46 H 4.896159 7.407440 10.088214 3.903982 6.071382 47 H 6.783164 10.854257 14.494499 8.465431 9.768639 48 H 7.114325 9.875755 12.356777 6.181888 8.235043 6 7 8 9 10 6 N 0.000000 7 N 5.212180 0.000000 8 N 7.032661 2.254815 0.000000 9 N 7.611744 10.912039 12.996208 0.000000 10 C 3.206502 2.970229 4.412251 10.354818 0.000000 11 C 2.485785 4.469582 5.834679 10.038857 1.555998 12 C 3.569821 2.425878 3.601390 10.417886 1.547634 13 C 4.644317 3.297030 4.152884 11.783505 1.531776 14 C 2.988653 5.398569 6.898113 10.051450 2.545151 15 C 1.294749 4.942937 6.468707 8.866098 2.533102 16 C 5.509389 4.078695 4.235909 12.894657 2.562436 17 C 5.449863 3.632742 4.539860 12.152325 2.550115 18 C 1.380114 6.082330 7.829576 6.863213 4.398406 19 C 6.835779 4.971749 4.698897 14.187470 3.855052 20 C 6.786982 4.601443 4.976317 13.505036 3.841219 21 C 6.082211 2.198692 1.321002 12.465680 3.526723 22 C 2.314747 6.482524 7.927583 7.765665 4.756224 23 C 7.360141 5.165618 5.030556 14.438601 4.321718 24 C 2.458451 6.848722 8.758871 5.388412 5.515486 25 C 6.518751 1.322224 1.354965 12.060275 4.072515 26 C 3.738013 8.049078 9.870933 4.831503 6.806546 27 C 2.836398 6.658933 8.752491 4.834541 5.568426 28 C 4.875064 8.933492 10.844222 3.508622 7.908398 29 C 4.220665 7.700053 9.833862 3.510803 6.867616 30 C 5.067737 8.777328 10.827175 2.596135 7.934696 31 C 6.472094 9.932830 12.007930 1.157674 9.263690 32 H 3.327946 4.937261 5.916304 10.937769 2.141639 33 H 3.006925 2.718383 4.206237 9.438156 2.157383 34 H 3.968830 3.301608 3.915499 11.020936 2.200231 35 H 2.738792 5.326826 7.091059 9.249816 2.805830 36 H 4.026961 5.484574 6.791596 11.007362 2.764873 37 H 3.217772 6.406399 7.851372 10.085385 3.493750 38 H 3.786530 2.055907 4.156784 9.704350 1.936178 39 H 5.210808 3.594016 4.926244 11.438424 2.719754 40 H 7.578252 5.772040 5.174883 15.036647 4.716179 41 H 7.525460 5.220664 5.626755 13.909444 4.717078 42 H 6.379098 3.225954 2.153003 13.021883 3.915760 43 H 3.357013 7.311791 8.652291 7.729766 5.766770 44 H 7.255128 2.101720 2.149503 12.309522 4.911034 45 H 4.091155 8.448720 10.111944 5.636389 7.096163 46 H 2.459750 5.888980 8.046343 5.656262 4.778682 47 H 5.841206 9.893588 11.741675 3.485125 8.892344 48 H 4.856260 7.842319 10.040205 3.488462 7.199231 11 12 13 14 15 11 C 0.000000 12 C 2.543798 0.000000 13 C 2.520054 2.530805 0.000000 14 C 1.530698 3.899698 3.067898 0.000000 15 C 1.507001 2.880440 3.858197 2.488044 0.000000 16 C 3.171038 3.063778 1.393135 3.862176 4.489382 17 C 3.541651 3.664616 1.395376 3.579277 4.885252 18 C 3.669507 4.401336 5.874590 4.267428 2.215918 19 C 4.442843 4.372986 2.449217 4.875398 5.823872 20 C 4.716272 4.820089 2.436297 4.643561 6.140046 21 C 4.798659 2.529244 3.432119 6.006213 5.384739 22 C 3.914216 4.489176 6.154691 4.777223 2.434980 23 C 5.055177 5.077908 2.789945 5.175250 6.508502 24 C 4.935918 5.541487 7.011369 5.306223 3.583362 25 C 5.598201 3.471734 4.012737 6.513952 6.175301 26 C 6.157336 6.691265 8.310011 6.564009 4.720319 27 C 5.214348 5.781981 7.010283 5.352280 4.120691 28 C 7.350051 7.825274 9.412507 7.635474 5.970007 29 C 6.577124 7.061080 8.283003 6.618006 5.506429 30 C 7.530212 7.986317 9.400750 7.658871 6.298234 31 C 8.913866 9.322533 10.708531 8.970362 7.718613 32 H 1.095456 2.815506 2.635183 2.162194 2.118056 33 H 2.857980 1.092922 3.454298 4.178216 2.633815 34 H 2.720571 1.090066 2.898682 4.204957 3.016106 35 H 2.157291 4.159195 3.523884 1.090369 2.728193 36 H 2.170189 4.240192 2.699530 1.092437 3.442273 37 H 2.162967 4.697370 4.014526 1.092069 2.724480 38 H 3.225059 2.442239 2.695888 3.756343 3.746037 39 H 3.721820 3.918871 2.131426 3.557591 4.902508 40 H 5.163577 5.044019 3.425808 5.672572 6.474510 41 H 5.595996 5.740931 3.423492 5.335018 6.995166 42 H 4.941350 2.862578 3.749759 6.234452 5.516283 43 H 4.949681 5.347209 7.150618 5.826821 3.494814 44 H 6.458214 4.454668 4.800679 7.240611 7.035145 45 H 6.334866 6.869432 8.579264 6.860049 4.840860 46 H 4.563508 5.166458 6.154527 4.605549 3.714935 47 H 8.289793 8.737458 10.402438 8.606000 6.867337 48 H 7.047284 7.494762 8.532616 6.957157 6.143628 16 17 18 19 20 16 C 0.000000 17 C 2.372513 0.000000 18 C 6.624533 6.766016 0.000000 19 C 1.383675 2.788893 7.982480 0.000000 20 C 2.755007 1.391782 8.104552 2.427061 0.000000 21 C 3.394960 4.195773 6.844074 4.125519 4.816359 22 C 6.639149 7.242877 1.368138 7.993710 8.514674 23 C 2.362894 2.386764 8.612711 1.386834 1.385519 24 C 7.899021 7.743030 1.474996 9.247852 9.114454 25 C 4.527815 4.169412 7.365657 5.127874 4.803176 26 C 9.115142 9.104219 2.508724 10.477607 10.471182 27 C 8.082061 7.508609 2.482249 9.381052 8.882689 28 C 10.308637 10.096288 3.779176 11.663091 11.475350 29 C 9.404234 8.678839 3.761689 10.685209 10.040829 30 C 10.438498 9.906798 4.267102 11.757787 11.281182 31 C 11.791833 11.131908 5.705545 13.095950 12.495367 32 H 2.764052 3.830459 4.316204 3.979256 4.793525 33 H 4.121996 4.472102 3.631424 5.449170 5.724151 34 H 2.942718 4.213798 4.647565 4.232429 5.214417 35 H 4.574213 3.785052 4.058069 5.594612 4.950576 36 H 3.412956 2.945397 5.332014 4.188468 3.798576 37 H 4.592677 4.580757 4.295274 5.549300 5.534420 38 H 3.968432 2.870958 4.904341 5.021753 4.184531 39 H 3.353083 1.083707 6.545723 3.872541 2.150232 40 H 2.153774 3.871437 8.645650 1.082586 3.412065 41 H 3.837988 2.167712 8.870499 3.398951 1.083164 42 H 3.325095 4.699129 7.065811 3.989989 5.210877 43 H 7.553130 8.277416 2.212194 8.898680 9.537207 44 H 5.402666 4.690317 8.109781 5.874934 5.208080 45 H 9.241042 9.497510 2.735843 10.605889 10.838467 46 H 7.309093 6.540143 2.667728 8.563887 7.903962 47 H 11.246919 11.131140 4.656917 12.609938 12.508633 48 H 9.742280 8.761489 4.632128 10.968194 10.089463 21 22 23 24 25 21 C 0.000000 22 C 6.814951 0.000000 23 C 4.762546 8.816476 0.000000 24 C 7.899920 2.538228 9.763689 0.000000 25 C 2.088676 7.687379 5.226481 8.133973 0.000000 26 C 8.985854 3.027868 11.067660 1.400669 9.300859 27 C 8.054639 3.765400 9.706138 1.400365 7.938754 28 C 10.055187 4.409334 12.168904 2.421336 10.166554 29 C 9.230073 4.947524 10.940308 2.420661 8.932978 30 C 10.165456 5.206665 12.111588 2.792278 9.999345 31 C 11.424196 6.621072 13.388479 4.230738 11.113408 32 H 4.774776 4.233522 4.826072 5.696568 5.926716 33 H 3.249327 3.803011 6.104450 4.653547 3.886818 34 H 2.645641 4.415192 5.193478 5.933337 4.133563 35 H 6.317826 4.859065 5.719891 4.845699 6.504861 36 H 5.992168 5.799846 4.319955 6.366718 6.458011 37 H 6.879280 4.684973 5.937865 5.333933 7.534748 38 H 3.772083 5.613341 5.072838 5.600899 3.255331 39 H 4.693316 7.213724 3.374145 7.351654 4.260218 40 H 4.572969 8.508100 2.162195 9.974902 5.821293 41 H 5.656992 9.384774 2.140187 9.782818 5.324186 42 H 1.081181 6.834415 4.883699 8.236922 3.149607 43 H 7.532334 1.079745 9.785396 2.942388 8.471182 44 H 3.132566 8.540011 5.760963 8.749283 1.080316 45 H 9.138325 2.733529 11.313538 2.160886 9.675812 46 H 7.405500 4.024574 8.792375 2.144887 7.173817 47 H 10.932865 5.075912 13.164990 3.406415 11.106019 48 H 9.554985 5.889498 11.091874 3.405840 9.030983 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385762 2.790924 0.000000 29 C 2.788963 1.386842 2.426466 0.000000 30 C 2.407721 2.408947 1.399764 1.398841 0.000000 31 C 3.722258 3.724438 2.455753 2.456698 1.438461 32 H 6.808243 6.144752 8.076375 7.523535 8.388891 33 H 5.760683 4.917480 6.853226 6.159329 7.024304 34 H 6.967945 6.392517 8.196044 7.711706 8.523496 35 H 6.165393 4.640072 7.103066 5.822173 6.956035 36 H 7.644225 6.331791 8.697753 7.564983 8.663196 37 H 6.465260 5.532888 7.557178 6.772907 7.691294 38 H 6.941384 5.232779 7.797706 6.318450 7.526768 39 H 8.742533 6.938296 9.626654 8.016544 9.304278 40 H 11.146413 10.215087 12.380364 11.546072 12.563461 41 H 11.163730 9.421665 12.094694 10.501197 11.793699 42 H 9.253128 8.554405 10.402976 9.785280 10.644495 43 H 2.922156 4.302838 4.253109 5.302070 5.281319 44 H 9.922283 8.409861 10.686520 9.294056 10.398891 45 H 1.084806 3.403079 2.134942 3.873628 3.386910 46 H 3.392897 1.083779 3.874592 2.151058 3.396832 47 H 2.150350 3.875051 1.084173 3.406602 2.154886 48 H 3.873177 2.150998 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348181 3.339760 0.000000 34 H 9.900945 2.572260 1.783362 0.000000 35 H 8.204480 3.061782 4.242478 4.689397 0.000000 36 H 9.946361 2.508462 4.738261 4.531338 1.778360 37 H 9.003802 2.491300 4.902262 4.834512 1.775069 38 H 8.704765 4.038028 2.551198 3.500770 3.436633 39 H 10.460682 4.280409 4.511961 4.671566 3.440609 40 H 13.928117 4.518472 6.127562 4.698532 6.484000 41 H 12.944088 5.765790 6.580100 6.222935 5.499867 42 H 11.950441 4.682602 3.642102 2.538432 6.704332 43 H 6.624252 5.171134 4.619708 5.177157 5.921587 44 H 11.423957 6.866472 4.775617 5.185163 7.119666 45 H 4.588549 6.831592 5.976521 6.978793 6.622240 46 H 4.604824 5.577400 4.406038 5.887800 3.797048 47 H 2.671637 8.955040 7.753451 9.040117 8.118637 48 H 2.672688 8.057899 6.640617 8.249643 6.050774 36 37 38 39 40 36 H 0.000000 37 H 1.774862 0.000000 38 H 3.948335 4.792836 0.000000 39 H 3.058469 4.609613 2.411435 0.000000 40 H 5.016239 6.225297 5.995508 4.955058 0.000000 41 H 4.446361 6.218204 4.747141 2.505782 4.295409 42 H 6.217092 6.996828 4.581959 5.353557 4.200154 43 H 6.845625 5.663564 6.590800 8.268665 9.346286 44 H 7.142188 8.295273 3.774002 4.624583 6.596580 45 H 7.947704 6.665538 7.467859 9.247811 11.186776 46 H 5.509484 4.938393 4.305897 5.913573 9.449601 47 H 9.680397 8.464280 8.834378 10.687377 13.290176 48 H 7.817227 7.195487 6.406368 7.993903 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137087 0.000000 43 H 10.426366 7.483069 0.000000 44 H 5.531112 4.165460 9.326989 0.000000 45 H 11.601954 9.283149 2.276012 10.376546 0.000000 46 H 8.397879 7.972680 4.767823 7.614155 4.292868 47 H 13.148649 11.233963 4.712750 11.636041 2.464326 48 H 10.445762 10.201547 6.321574 9.276710 4.957806 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488989 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891436 0.0619902 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179845209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 -0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2528 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3365 2957. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000387 -0.000004055 -0.000002774 2 9 -0.000000276 -0.000002222 -0.000001054 3 9 -0.000000220 0.000001142 -0.000001182 4 8 0.000000213 0.000001069 -0.000000053 5 7 -0.000000887 -0.000001260 0.000002783 6 7 0.000001184 0.000000155 -0.000001206 7 7 -0.000000028 0.000000560 0.000002989 8 7 -0.000000471 -0.000001866 0.000002240 9 7 0.000000067 0.000002749 0.000001168 10 6 0.000000050 -0.000001073 0.000000734 11 6 -0.000000331 0.000000133 -0.000001633 12 6 -0.000000206 -0.000001329 0.000001210 13 6 -0.000000136 0.000000476 -0.000002498 14 6 0.000000325 0.000000689 -0.000002954 15 6 -0.000000005 -0.000000715 0.000000021 16 6 -0.000000380 -0.000001158 0.000000121 17 6 0.000000356 0.000001996 0.000000145 18 6 -0.000000940 -0.000001896 -0.000001887 19 6 0.000000030 -0.000000641 -0.000000888 20 6 -0.000000558 0.000001981 -0.000000114 21 6 0.000001633 -0.000002507 0.000003991 22 6 0.000000511 -0.000001797 -0.000000454 23 6 0.000000917 0.000001093 -0.000001367 24 6 -0.000000080 -0.000000224 -0.000000758 25 6 -0.000000960 0.000001539 0.000005050 26 6 0.000000511 -0.000000858 -0.000000538 27 6 -0.000000472 0.000001026 0.000000016 28 6 -0.000000440 -0.000000554 0.000000294 29 6 0.000000423 0.000001913 0.000001030 30 6 0.000000476 0.000001385 -0.000000201 31 6 -0.000000393 0.000001834 0.000001088 32 1 0.000000419 -0.000001149 -0.000002357 33 1 -0.000000143 -0.000001232 0.000001413 34 1 -0.000000051 -0.000002536 0.000000447 35 1 0.000000236 0.000002062 -0.000002246 36 1 0.000000249 0.000001607 -0.000002872 37 1 0.000000218 0.000000674 -0.000003901 38 1 -0.000000027 0.000001700 0.000001623 39 1 0.000000195 0.000002677 0.000000280 40 1 0.000000061 -0.000001602 -0.000001350 41 1 0.000000036 0.000003302 -0.000000337 42 1 -0.000000467 -0.000002618 0.000002477 43 1 -0.000000098 -0.000003400 -0.000001232 44 1 -0.000000241 0.000000975 0.000005015 45 1 0.000000031 -0.000002155 -0.000001088 46 1 0.000000095 0.000001814 0.000000194 47 1 0.000000083 -0.000000905 -0.000000193 48 1 -0.000000120 0.000003197 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005050 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001105 RMS 0.000000263 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= -1.19D-10 DEPred=-1.95D-10 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.46D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00277 0.00366 0.00396 0.00565 0.00754 Eigenvalues --- 0.00885 0.01021 0.01290 0.01355 0.01492 Eigenvalues --- 0.01588 0.01802 0.01872 0.02090 0.02097 Eigenvalues --- 0.02147 0.02153 0.02173 0.02183 0.02185 Eigenvalues --- 0.02195 0.02208 0.02209 0.02214 0.02236 Eigenvalues --- 0.02252 0.02255 0.02273 0.02280 0.02291 Eigenvalues --- 0.02422 0.02492 0.02509 0.02769 0.03548 Eigenvalues --- 0.04098 0.04873 0.05015 0.05222 0.05543 Eigenvalues --- 0.05648 0.05745 0.05877 0.06742 0.06874 Eigenvalues --- 0.07256 0.08095 0.08282 0.09276 0.12588 Eigenvalues --- 0.14640 0.15385 0.15802 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16032 0.16137 0.16224 0.16923 Eigenvalues --- 0.17503 0.19128 0.20412 0.21967 0.22323 Eigenvalues --- 0.22650 0.22963 0.23491 0.24048 0.24116 Eigenvalues --- 0.24190 0.24520 0.24711 0.24947 0.24989 Eigenvalues --- 0.25047 0.25277 0.25872 0.26196 0.27159 Eigenvalues --- 0.28447 0.28880 0.29298 0.30281 0.31565 Eigenvalues --- 0.31721 0.32793 0.33515 0.34018 0.34484 Eigenvalues --- 0.34550 0.34574 0.34586 0.34871 0.35213 Eigenvalues --- 0.35443 0.35477 0.35483 0.35518 0.35581 Eigenvalues --- 0.35620 0.35698 0.35897 0.36098 0.36248 Eigenvalues --- 0.36897 0.39714 0.40391 0.41914 0.42570 Eigenvalues --- 0.43027 0.44157 0.44877 0.45832 0.46030 Eigenvalues --- 0.46602 0.46858 0.47458 0.47473 0.47561 Eigenvalues --- 0.47962 0.48618 0.49760 0.51070 0.52330 Eigenvalues --- 0.52880 0.53838 0.54748 0.56628 0.61235 Eigenvalues --- 0.63989 0.65857 1.29705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.56311861D-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= 2.76566278D-03 Quartic linear search produced a step of -0.23985. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63264 0.00000 0.00000 0.00000 0.00000 2.63264 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64343 -0.00000 -0.00000 -0.00000 -0.00000 2.64343 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 -0.00000 -0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13408 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07465 0.00000 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0.00000 -0.83203 D46 -2.91259 0.00000 0.00000 -0.00000 0.00000 -2.91259 D47 1.26082 0.00000 0.00000 -0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10957 -0.00000 0.00000 -0.00000 0.00000 0.10957 D50 1.19039 0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94767 0.00000 0.00001 -0.00000 0.00000 -1.94767 D52 -0.92828 0.00000 0.00000 -0.00000 0.00000 -0.92828 D53 2.21684 -0.00000 0.00000 -0.00001 -0.00000 2.21684 D54 1.10987 -0.00000 -0.00000 0.00000 0.00000 1.10988 D55 -0.99035 0.00000 -0.00000 0.00000 0.00000 -0.99035 D56 -3.08492 0.00000 -0.00000 0.00000 0.00000 -3.08492 D57 -1.05467 -0.00000 0.00000 0.00000 0.00000 -1.05467 D58 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D59 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D60 -3.12372 0.00000 -0.00000 0.00000 0.00000 -3.12372 D61 1.05924 0.00000 -0.00000 0.00000 0.00000 1.05924 D62 -1.03533 0.00000 -0.00000 0.00000 0.00000 -1.03533 D63 1.86269 0.00000 -0.00001 0.00001 0.00001 1.86270 D64 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-3.13971 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 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=-7.457166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571472 2.611247 2 9 0 -3.549544 -0.897111 1.751073 3 9 0 -6.947264 -0.978579 -1.464830 4 8 0 -0.786403 0.288463 -1.238337 5 7 0 -2.180568 2.002265 0.773494 6 7 0 1.563267 -1.046934 0.241376 7 7 0 -1.974292 2.736719 -0.338697 8 7 0 -3.798935 3.473439 0.762259 9 7 0 8.678249 0.816047 -1.719488 10 6 0 -1.504055 -0.188455 -0.127690 11 6 0 -0.870754 -1.550133 0.279609 12 6 0 -1.369862 0.828225 1.031416 13 6 0 -2.977501 -0.400397 -0.488772 14 6 0 -0.778376 -2.495448 -0.920760 15 6 0 0.492180 -1.365234 0.895464 16 6 0 -3.933661 -0.749685 0.462323 17 6 0 -3.426550 -0.254442 -1.801831 18 6 0 2.659924 -0.941196 1.072566 19 6 0 -5.271454 -0.949396 0.170807 20 6 0 -4.760774 -0.446826 -2.148085 21 6 0 -3.278527 2.444673 1.407133 22 6 0 2.403271 -1.186725 2.393795 23 6 0 -5.659397 -0.790816 -1.151185 24 6 0 3.963384 -0.574836 0.487426 25 6 0 -2.968192 3.607878 -0.299681 26 6 0 5.148948 -0.668279 1.227413 27 6 0 4.018637 -0.123015 -0.836896 28 6 0 6.363574 -0.309485 0.665023 29 6 0 5.229487 0.236716 -1.409405 30 6 0 6.405839 0.145824 -0.657947 31 6 0 7.664691 0.517166 -1.246644 32 1 0 -1.528596 -1.982786 1.041237 33 1 0 -0.322176 1.130831 1.103955 34 1 0 -1.694252 0.405400 1.982328 35 1 0 -0.109025 -2.071942 -1.670105 36 1 0 -1.764313 -2.646640 -1.366278 37 1 0 -0.385561 -3.463896 -0.603866 38 1 0 -1.010286 1.228991 -1.350730 39 1 0 -2.700427 0.008075 -2.562259 40 1 0 -5.980419 -1.215623 0.944424 41 1 0 -5.107629 -0.334498 -3.168045 42 1 0 -3.645487 1.993844 2.318751 43 1 0 3.080934 -1.154816 3.233797 44 1 0 -3.090213 4.364749 -1.060826 45 1 0 5.128754 -1.036652 2.247559 46 1 0 3.098627 -0.057350 -1.405970 47 1 0 7.280490 -0.384727 1.238639 48 1 0 5.271309 0.588907 -2.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430989 0.000000 3 F 8.725222 4.679014 0.000000 4 O 4.541187 4.239941 6.293878 0.000000 5 N 4.970421 3.352035 6.051192 2.988022 0.000000 6 N 2.561595 5.333148 8.680147 3.081199 4.857681 7 N 5.886817 4.478088 6.308888 2.866076 1.348681 8 N 7.036540 4.487946 5.890023 4.818902 2.187143 9 N 9.348771 12.825701 15.730296 9.491549 11.204284 10 C 3.804025 2.866351 5.660456 1.405707 2.463545 11 C 2.836566 3.125309 6.347733 2.385730 3.818254 12 C 3.567216 2.871533 6.372064 2.404900 1.449875 13 C 4.983471 2.364501 4.128681 2.416047 2.828640 14 C 3.955758 4.168062 6.375899 2.801978 5.006602 15 C 1.746459 4.157732 7.814462 2.987071 4.300989 16 C 5.213310 1.352832 3.584427 3.724947 3.277711 17 C 6.213507 3.612655 3.610177 2.753660 3.643830 18 C 2.536445 6.246584 9.936692 4.327760 5.673074 19 C 6.521863 2.337723 2.341901 4.861446 4.316145 20 C 7.363718 4.107708 2.351667 4.142935 4.603383 21 C 5.810700 3.370351 5.781562 4.225925 1.342662 22 C 1.716613 5.994411 10.117550 5.053967 5.814345 23 C 7.468299 3.589690 1.338742 4.991844 4.858800 24 C 3.983085 7.625270 11.091282 5.126794 6.668690 25 C 7.005955 4.983822 6.182732 4.081641 2.085677 26 C 4.704223 8.717243 12.396080 6.497974 7.814067 27 C 4.970668 8.035805 11.017136 4.839306 6.748356 28 C 6.078992 9.989730 13.496754 7.423106 8.852023 29 C 6.288886 9.399232 12.237372 6.018544 7.924085 30 C 6.759234 10.295666 13.424631 7.217032 8.900661 31 C 8.193563 11.693825 14.689932 8.454193 10.159508 32 H 2.793059 2.401413 6.053987 3.302405 4.046898 33 H 3.272952 3.866162 7.412156 2.532079 2.078995 34 H 3.201746 2.278623 6.433695 3.348215 2.061010 35 H 4.394199 4.992179 6.928138 2.493346 5.182821 36 H 4.823997 3.995720 5.445651 3.096369 5.134609 37 H 3.898116 4.705838 7.069229 3.826672 5.915918 38 H 5.159380 4.537545 6.335148 0.973319 2.545552 39 H 6.413097 4.488340 4.495939 2.344115 3.921007 40 H 6.937562 2.580947 2.606815 5.831339 4.982257 41 H 8.317331 5.190557 2.588444 4.773347 5.437268 42 H 5.662968 2.947725 5.835453 4.871915 2.129291 43 H 2.453567 6.799126 11.075780 6.085995 6.610874 44 H 7.964171 5.983722 6.602365 4.685633 3.126261 45 H 4.431680 8.693608 12.633899 6.992602 8.051960 46 H 4.896162 7.407448 10.088214 3.903991 6.071406 47 H 6.783162 10.854251 14.494496 8.465422 9.768608 48 H 7.114326 9.875758 12.356773 6.181891 8.235054 6 7 8 9 10 6 N 0.000000 7 N 5.212181 0.000000 8 N 7.032660 2.254814 0.000000 9 N 7.611744 10.912021 12.996189 0.000000 10 C 3.206503 2.970234 4.412251 10.354814 0.000000 11 C 2.485785 4.469586 5.834679 10.038857 1.555998 12 C 3.569822 2.425880 3.601389 10.417877 1.547634 13 C 4.644319 3.297036 4.152884 11.783501 1.531777 14 C 2.988653 5.398572 6.898112 10.051454 2.545150 15 C 1.294749 4.942939 6.468707 8.866098 2.533102 16 C 5.509391 4.078697 4.235905 12.894654 2.562436 17 C 5.449864 3.632748 4.539861 12.152320 2.550115 18 C 1.380113 6.082325 7.829570 6.863213 4.398404 19 C 6.835781 4.971751 4.698893 14.187467 3.855052 20 C 6.786984 4.601448 4.976315 13.505032 3.841220 21 C 6.082210 2.198691 1.321002 12.465660 3.526726 22 C 2.314747 6.482513 7.927572 7.765665 4.756220 23 C 7.360142 5.165621 5.030553 14.438596 4.321718 24 C 2.458450 6.848713 8.758862 5.388412 5.515482 25 C 6.518752 1.322224 1.354964 12.060255 4.072520 26 C 3.738014 8.049053 9.870907 4.831503 6.806540 27 C 2.836395 6.658940 8.752498 4.834541 5.568427 28 C 4.875065 8.933466 10.844195 3.508623 7.908390 29 C 4.220663 7.700056 9.833866 3.510803 6.867616 30 C 5.067737 8.777314 10.827162 2.596135 7.934692 31 C 6.472093 9.932813 12.007913 1.157674 9.263686 32 H 3.327945 4.937265 5.916305 10.937768 2.141639 33 H 3.006925 2.718383 4.206236 9.438145 2.157383 34 H 3.968830 3.301610 3.915498 11.020928 2.200230 35 H 2.738789 5.326827 7.091057 9.249817 2.805829 36 H 4.026960 5.484575 6.791592 11.007364 2.764870 37 H 3.217774 6.406403 7.851372 10.085394 3.493749 38 H 3.786530 2.055909 4.156782 9.704340 1.936179 39 H 5.210807 3.594023 4.926246 11.438416 2.719753 40 H 7.578254 5.772041 5.174877 15.036644 4.716178 41 H 7.525462 5.220669 5.626754 13.909440 4.717079 42 H 6.379101 3.225954 2.153001 13.021868 3.915767 43 H 3.357013 7.311776 8.652274 7.729765 5.766765 44 H 7.255130 2.101721 2.149502 12.309501 4.911039 45 H 4.091157 8.448686 10.111908 5.636388 7.096154 46 H 2.459747 5.889006 8.046369 5.656262 4.778689 47 H 5.841206 9.893554 11.741638 3.485126 8.892335 48 H 4.856257 7.842331 10.040219 3.488463 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543798 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899698 3.067899 0.000000 15 C 1.507002 2.880441 3.858199 2.488045 0.000000 16 C 3.171041 3.063777 1.393136 3.862180 4.489385 17 C 3.541652 3.664617 1.395376 3.579276 4.885254 18 C 3.669506 4.401332 5.874589 4.267429 2.215917 19 C 4.442846 4.372985 2.449217 4.875402 5.823875 20 C 4.716274 4.820089 2.436296 4.643563 6.140048 21 C 4.798662 2.529244 3.432127 6.006217 5.384740 22 C 3.914216 4.489168 6.154690 4.777227 2.434980 23 C 5.055179 5.077908 2.789943 5.175252 6.508504 24 C 4.935917 5.541481 7.011367 5.306224 3.583361 25 C 5.598205 3.471736 4.012743 6.513956 6.175304 26 C 6.157337 6.691249 8.310007 6.564020 4.720320 27 C 5.214345 5.781986 7.010283 5.352271 4.120689 28 C 7.350051 7.825258 9.412502 7.635482 5.970007 29 C 6.577122 7.061083 8.283002 6.617999 5.506427 30 C 7.530211 7.986310 9.400747 7.658873 6.298233 31 C 8.913865 9.322525 10.708527 8.970364 7.718612 32 H 1.095456 2.815506 2.635186 2.162195 2.118055 33 H 2.857980 1.092922 3.454300 4.178216 2.633815 34 H 2.720571 1.090066 2.898684 4.204957 3.016107 35 H 2.157290 4.159194 3.523885 1.090369 2.728192 36 H 2.170189 4.240190 2.699527 1.092437 3.442273 37 H 2.162968 4.697371 4.014526 1.092069 2.724482 38 H 3.225059 2.442238 2.695888 3.756342 3.746037 39 H 3.721818 3.918871 2.131424 3.557588 4.902506 40 H 5.163580 5.044018 3.425808 5.672576 6.474513 41 H 5.595998 5.740932 3.423492 5.335019 6.995169 42 H 4.941358 2.862581 3.749771 6.234460 5.516288 43 H 4.949681 5.347197 7.150615 5.826826 3.494814 44 H 6.458218 4.454670 4.800684 7.240615 7.035148 45 H 6.334870 6.869409 8.579259 6.860066 4.840862 46 H 4.563503 5.166477 6.154532 4.605529 3.714933 47 H 8.289794 8.737436 10.402431 8.606013 6.867337 48 H 7.047279 7.494771 8.532615 6.957144 6.143625 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624533 6.766015 0.000000 19 C 1.383675 2.788895 7.982480 0.000000 20 C 2.755008 1.391782 8.104551 2.427062 0.000000 21 C 3.394965 4.195782 6.844067 4.125526 4.816367 22 C 6.639148 7.242875 1.368139 7.993710 8.514673 23 C 2.362893 2.386764 8.612710 1.386834 1.385519 24 C 7.899020 7.743027 1.474996 9.247852 9.114452 25 C 4.527818 4.169420 7.365652 5.127877 4.803183 26 C 9.115139 9.104215 2.508724 10.477605 10.471180 27 C 8.082062 7.508607 2.482250 9.381053 8.882687 28 C 10.308633 10.096283 3.779176 11.663087 11.475346 29 C 9.404235 8.678837 3.761689 10.685209 10.040826 30 C 10.438496 9.906793 4.267103 11.757785 11.281179 31 C 11.791830 11.131902 5.705545 13.095947 12.495362 32 H 2.764058 3.830462 4.316202 3.979262 4.793529 33 H 4.121996 4.472104 3.631419 5.449170 5.724152 34 H 2.942718 4.213800 4.647562 4.232429 5.214418 35 H 4.574216 3.785053 4.058067 5.594617 4.950579 36 H 3.412959 2.945394 5.332014 4.188472 3.798576 37 H 4.592680 4.580756 4.295278 5.549304 5.534420 38 H 3.968430 2.870958 4.904337 5.021752 4.184531 39 H 3.353083 1.083707 6.545719 3.872542 2.150234 40 H 2.153773 3.871438 8.645650 1.082586 3.412066 41 H 3.837989 2.167712 8.870499 3.398951 1.083164 42 H 3.325104 4.699141 7.065808 3.989999 5.210888 43 H 7.553128 8.277413 2.212195 8.898679 9.537205 44 H 5.402668 4.690324 8.109777 5.874935 5.208086 45 H 9.241038 9.497507 2.735844 10.605886 10.838466 46 H 7.309098 6.540144 2.667730 8.563890 7.903961 47 H 11.246913 11.131134 4.656916 12.609933 12.508629 48 H 9.742281 8.761485 4.632128 10.968194 10.089459 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762554 8.816475 0.000000 24 C 7.899910 2.538229 9.763687 0.000000 25 C 2.088677 7.687369 5.226486 8.133964 0.000000 26 C 8.985828 3.027867 11.067658 1.400669 9.300833 27 C 8.054645 3.765403 9.706136 1.400366 7.938762 28 C 10.055160 4.409332 12.168900 2.421336 10.166525 29 C 9.230074 4.947526 10.940305 2.420661 8.932981 30 C 10.165442 5.206666 12.111585 2.792278 9.999331 31 C 11.424179 6.621072 13.388475 4.230738 11.113390 32 H 4.774781 4.233521 4.826077 5.696567 5.926721 33 H 3.249325 3.803001 6.104449 4.653540 3.886818 34 H 2.645641 4.415185 5.193477 5.933332 4.133565 35 H 6.317828 4.859066 5.719894 4.845697 6.504864 36 H 5.992172 5.799850 4.319956 6.366718 6.458014 37 H 6.879285 4.684983 5.937866 5.333939 7.534752 38 H 3.772083 5.613334 5.072836 5.600893 3.255334 39 H 4.693324 7.213720 3.374146 7.351649 4.260227 40 H 4.572973 8.508100 2.162196 9.974902 5.821294 41 H 5.657001 9.384773 2.140187 9.782817 5.324193 42 H 1.081181 6.834407 4.883709 8.236916 3.149607 43 H 7.532315 1.079745 9.785394 2.942389 8.471166 44 H 3.132567 8.540001 5.760965 8.749274 1.080316 45 H 9.138289 2.733526 11.313535 2.160886 9.675775 46 H 7.405523 4.024578 8.792375 2.144888 7.173845 47 H 10.932829 5.075910 13.164985 3.406415 11.105981 48 H 9.554996 5.889500 11.091871 3.405840 9.030997 26 27 28 29 30 26 C 0.000000 27 C 2.415841 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788962 1.386841 2.426466 0.000000 30 C 2.407721 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808244 6.144749 8.076375 7.523532 8.388890 33 H 5.760663 4.917488 6.853206 6.159333 7.024296 34 H 6.967931 6.392523 8.196030 7.711709 8.523491 35 H 6.165400 4.640059 7.103071 5.822163 6.956034 36 H 7.644234 6.331780 8.697760 7.564975 8.663197 37 H 6.465280 5.532879 7.557196 6.772900 7.691301 38 H 6.941370 5.232782 7.797691 6.318451 7.526760 39 H 8.742526 6.938291 9.626646 8.016538 9.304271 40 H 11.146411 10.215088 12.380360 11.546072 12.563460 41 H 11.163728 9.421662 12.094691 10.501194 11.793695 42 H 9.253107 8.554414 10.402953 9.785285 10.644485 43 H 2.922153 4.302842 4.253107 5.302072 5.281319 44 H 9.922256 8.409870 10.686491 9.294061 10.398877 45 H 1.084806 3.403080 2.134941 3.873628 3.386910 46 H 3.392898 1.083779 3.874592 2.151058 3.396833 47 H 2.150349 3.875052 1.084174 3.406603 2.154887 48 H 3.873177 2.150997 3.406486 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348171 3.339760 0.000000 34 H 9.900938 2.572261 1.783362 0.000000 35 H 8.204479 3.061782 4.242476 4.689396 0.000000 36 H 9.946362 2.508464 4.738259 4.531337 1.778361 37 H 9.003809 2.491301 4.902263 4.834513 1.775069 38 H 8.704755 4.038027 2.551197 3.500769 3.436631 39 H 10.460674 4.280409 4.511960 4.671566 3.440607 40 H 13.928115 4.518477 6.127561 4.698530 6.484004 41 H 12.944083 5.765794 6.580101 6.222936 5.499871 42 H 11.950429 4.682612 3.642103 2.538435 6.704338 43 H 6.624252 5.171134 4.619694 5.177147 5.921589 44 H 11.423939 6.866477 4.775618 5.185165 7.119669 45 H 4.588549 6.831595 5.976492 6.978772 6.622254 46 H 4.604823 5.577394 4.406063 5.887817 3.797023 47 H 2.671639 8.955042 7.753425 9.040098 8.118647 48 H 2.672688 8.057894 6.640628 8.249651 6.050757 36 37 38 39 40 36 H 0.000000 37 H 1.774862 0.000000 38 H 3.948331 4.792836 0.000000 39 H 3.058463 4.609608 2.411434 0.000000 40 H 5.016244 6.225301 5.995506 4.955059 0.000000 41 H 4.446361 6.218204 4.747142 2.505784 4.295410 42 H 6.217101 6.996837 4.581961 5.353567 4.200162 43 H 6.845630 5.663576 6.590789 8.268659 9.346285 44 H 7.142190 8.295277 3.774005 4.624591 6.596580 45 H 7.947720 6.665569 7.467840 9.247804 11.186774 46 H 5.509463 4.938369 4.305913 5.913570 9.449604 47 H 9.680409 8.464304 8.834358 10.687368 13.290172 48 H 7.817211 7.195471 6.406375 7.993897 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137098 0.000000 43 H 10.426364 7.483055 0.000000 44 H 5.531118 4.165460 9.326973 0.000000 45 H 11.601953 9.283118 2.276004 10.376509 0.000000 46 H 8.397878 7.972704 4.767829 7.614185 4.292869 47 H 13.148646 11.233931 4.712745 11.636002 2.464324 48 H 10.445757 10.201560 6.321577 9.276727 4.957806 46 47 48 46 H 0.000000 47 H 4.958742 0.000000 48 H 2.488987 4.298037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891431 0.0619903 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3177580519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2120 1084. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1686. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 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 -0.000000059 -0.000002375 -0.000001931 2 9 -0.000000163 -0.000002291 -0.000001380 3 9 -0.000000002 0.000001181 -0.000001140 4 8 0.000000297 0.000001265 0.000000352 5 7 0.000000044 -0.000000213 0.000002776 6 7 0.000000836 0.000000650 -0.000001545 7 7 -0.000000067 0.000000220 0.000003004 8 7 0.000000233 -0.000000257 0.000004277 9 7 0.000000306 0.000002673 0.000000904 10 6 -0.000000173 -0.000000327 0.000000075 11 6 -0.000000031 -0.000000349 -0.000001874 12 6 -0.000000032 -0.000001174 0.000001194 13 6 0.000000095 0.000000396 -0.000000835 14 6 0.000000351 0.000000983 -0.000002816 15 6 -0.000000389 -0.000001787 -0.000000715 16 6 -0.000000298 -0.000001120 -0.000000371 17 6 0.000000199 0.000001948 0.000000183 18 6 -0.000000391 -0.000000766 -0.000001199 19 6 0.000000386 -0.000000580 -0.000000750 20 6 -0.000000260 0.000002021 -0.000000195 21 6 -0.000000448 -0.000003284 0.000002731 22 6 0.000000411 -0.000003250 -0.000001126 23 6 0.000000279 0.000000948 -0.000001406 24 6 -0.000000149 -0.000000197 -0.000000795 25 6 -0.000000965 -0.000000180 0.000004160 26 6 -0.000000302 -0.000001103 -0.000000437 27 6 -0.000000314 0.000000802 0.000000788 28 6 0.000000401 -0.000000349 -0.000000023 29 6 0.000000172 0.000002143 0.000000490 30 6 -0.000000007 0.000001175 0.000000162 31 6 -0.000000088 0.000002024 0.000001351 32 1 0.000000084 -0.000001263 -0.000002309 33 1 -0.000000128 -0.000001427 0.000001385 34 1 -0.000000016 -0.000002502 0.000000444 35 1 0.000000139 0.000001942 -0.000002223 36 1 0.000000191 0.000001530 -0.000002971 37 1 0.000000253 0.000000645 -0.000003835 38 1 0.000000040 0.000001545 0.000001577 39 1 0.000000045 0.000002677 0.000000088 40 1 -0.000000004 -0.000001559 -0.000001550 41 1 0.000000024 0.000003289 -0.000000299 42 1 -0.000000265 -0.000002960 0.000002409 43 1 -0.000000176 -0.000003714 -0.000001262 44 1 -0.000000105 0.000000965 0.000005059 45 1 0.000000012 -0.000002161 -0.000001273 46 1 -0.000000045 0.000001896 0.000000234 47 1 0.000000024 -0.000000918 -0.000000413 48 1 0.000000055 0.000003190 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005059 RMS 0.000001509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000847 RMS 0.000000176 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 16 DE= -1.21D-10 DEPred=-7.46D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.86D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00291 0.00375 0.00419 0.00579 0.00758 Eigenvalues --- 0.00888 0.01049 0.01284 0.01365 0.01499 Eigenvalues --- 0.01572 0.01801 0.01866 0.02092 0.02097 Eigenvalues --- 0.02148 0.02153 0.02178 0.02181 0.02187 Eigenvalues --- 0.02201 0.02207 0.02207 0.02218 0.02236 Eigenvalues --- 0.02247 0.02271 0.02278 0.02280 0.02289 Eigenvalues --- 0.02426 0.02483 0.02508 0.02774 0.03836 Eigenvalues --- 0.04095 0.04875 0.05041 0.05225 0.05541 Eigenvalues --- 0.05647 0.05745 0.05891 0.06663 0.06748 Eigenvalues --- 0.07277 0.08131 0.08265 0.09278 0.12604 Eigenvalues --- 0.14634 0.14977 0.15835 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16029 0.16040 0.16179 0.16237 0.16939 Eigenvalues --- 0.17624 0.19013 0.20487 0.21940 0.22301 Eigenvalues --- 0.22554 0.22771 0.23477 0.24015 0.24115 Eigenvalues --- 0.24265 0.24487 0.24807 0.24953 0.24984 Eigenvalues --- 0.25041 0.25373 0.25911 0.26156 0.27327 Eigenvalues --- 0.28242 0.28515 0.29289 0.30100 0.31544 Eigenvalues --- 0.31929 0.32833 0.33510 0.34006 0.34477 Eigenvalues --- 0.34549 0.34574 0.34576 0.34867 0.35201 Eigenvalues --- 0.35434 0.35480 0.35511 0.35569 0.35587 Eigenvalues --- 0.35636 0.35702 0.35896 0.36143 0.36255 Eigenvalues --- 0.36880 0.39759 0.40354 0.41969 0.42621 Eigenvalues --- 0.43012 0.44047 0.44522 0.45828 0.46204 Eigenvalues --- 0.46588 0.46771 0.47345 0.47459 0.47610 Eigenvalues --- 0.47989 0.49127 0.49865 0.50738 0.52250 Eigenvalues --- 0.52889 0.53929 0.54680 0.56654 0.61076 Eigenvalues --- 0.64491 0.67138 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.30844693D-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= 2.91202711D-03 Quartic linear search produced a step of -0.11196. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63264 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64343 0.00000 0.00000 0.00000 0.00000 2.64343 R50 2.04894 -0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90935 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 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1.92178 A58 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08031 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12435 -0.00000 -0.00000 -0.00000 -0.00000 2.12435 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07445 -0.00000 -0.00000 0.00000 0.00000 2.07445 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 0.00000 -0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00647 -0.00000 -0.00000 -0.00001 -0.00001 0.00646 D2 -3.13338 -0.00000 -0.00000 -0.00002 -0.00002 -3.13339 D3 -0.00673 0.00000 0.00000 0.00001 0.00001 -0.00672 D4 3.12555 0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.88205 -0.00000 -0.00000 0.00003 0.00003 -2.88202 D6 -0.80309 0.00000 -0.00000 0.00003 0.00003 -0.80307 D7 1.32069 0.00000 -0.00000 0.00003 0.00003 1.32072 D8 3.02904 -0.00000 -0.00000 0.00001 0.00001 3.02905 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 0.00000 0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00001 -0.00001 1.05276 D12 3.12416 0.00000 0.00000 -0.00001 -0.00001 3.12415 D13 1.96264 -0.00000 -0.00000 -0.00000 -0.00000 1.96264 D14 -2.24568 -0.00000 -0.00000 0.00000 0.00000 -2.24568 D15 -0.17430 -0.00000 -0.00000 0.00000 0.00000 -0.17429 D16 -0.02115 -0.00000 -0.00000 -0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 -0.00000 0.00000 0.00000 3.12577 D18 -3.01887 -0.00000 -0.00000 -0.00001 -0.00001 -3.01889 D19 0.12804 0.00000 0.00000 -0.00001 -0.00001 0.12803 D20 -0.00421 0.00000 0.00000 0.00001 0.00001 -0.00421 D21 3.13555 0.00000 0.00000 0.00002 0.00002 3.13557 D22 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D23 -3.13414 -0.00000 -0.00000 -0.00000 -0.00001 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13131 -0.00000 -0.00000 -0.00000 -0.00000 3.13131 D26 0.01681 0.00000 0.00000 0.00000 0.00001 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00736 -0.00000 -0.00000 -0.00000 -0.00001 -0.00737 D29 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D30 -0.90953 -0.00000 -0.00000 0.00002 0.00002 -0.90952 D31 1.23909 -0.00000 -0.00000 0.00002 0.00001 1.23911 D32 -2.99364 -0.00000 -0.00000 0.00002 0.00002 -2.99363 D33 -2.97550 0.00000 -0.00000 0.00002 0.00001 -2.97548 D34 -0.82687 0.00000 -0.00000 0.00001 0.00001 -0.82686 D35 1.22358 0.00000 0.00000 0.00002 0.00002 1.22359 D36 1.18432 0.00000 0.00000 0.00002 0.00002 1.18433 D37 -2.95024 -0.00000 0.00000 0.00001 0.00001 -2.95023 D38 -0.89979 0.00000 0.00000 0.00002 0.00002 -0.89978 D39 1.29236 0.00000 0.00000 -0.00001 -0.00001 1.29235 D40 -0.78820 0.00000 0.00000 -0.00001 -0.00001 -0.78821 D41 -2.89797 0.00000 0.00000 -0.00001 -0.00001 -2.89798 D42 -2.94350 -0.00000 0.00000 -0.00001 -0.00001 -2.94352 D43 1.25912 -0.00000 0.00000 -0.00001 -0.00001 1.25911 D44 -0.85065 -0.00000 0.00000 -0.00001 -0.00001 -0.85067 D45 -0.83203 -0.00000 -0.00000 -0.00001 -0.00001 -0.83204 D46 -2.91259 -0.00000 -0.00000 -0.00001 -0.00001 -2.91260 D47 1.26082 -0.00000 -0.00000 -0.00001 -0.00001 1.26081 D48 -3.03555 -0.00000 -0.00000 -0.00001 -0.00001 -3.03556 D49 0.10957 -0.00000 -0.00000 -0.00001 -0.00001 0.10956 D50 1.19039 0.00000 -0.00000 -0.00001 -0.00001 1.19038 D51 -1.94767 0.00000 -0.00000 -0.00001 -0.00001 -1.94769 D52 -0.92828 -0.00000 -0.00000 -0.00001 -0.00001 -0.92829 D53 2.21684 -0.00000 0.00000 -0.00001 -0.00001 2.21683 D54 1.10988 0.00000 -0.00000 0.00001 0.00001 1.10989 D55 -0.99035 0.00000 -0.00000 0.00001 0.00001 -0.99033 D56 -3.08492 0.00000 -0.00000 0.00001 0.00001 -3.08490 D57 -1.05467 -0.00000 -0.00000 0.00001 0.00001 -1.05466 D58 3.12829 -0.00000 -0.00000 0.00001 0.00001 3.12830 D59 1.03372 -0.00000 -0.00000 0.00001 0.00001 1.03373 D60 -3.12372 0.00000 -0.00000 0.00001 0.00001 -3.12370 D61 1.05924 0.00000 -0.00000 0.00002 0.00001 1.05926 D62 -1.03533 0.00000 -0.00000 0.00001 0.00001 -1.03531 D63 1.86270 0.00000 -0.00000 0.00005 0.00005 1.86275 D64 -1.27695 0.00000 -0.00000 0.00004 0.00004 -1.27691 D65 -2.26091 0.00000 -0.00000 0.00005 0.00005 -2.26086 D66 0.88263 0.00000 0.00000 0.00004 0.00004 0.88267 D67 -0.17239 0.00000 -0.00000 0.00005 0.00005 -0.17234 D68 2.97115 0.00000 0.00000 0.00004 0.00004 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D71 -3.13621 -0.00000 -0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 -0.00000 -0.00000 0.00000 0.00000 -0.00270 D73 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 -0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00001 0.00602 D86 -3.12531 -0.00000 -0.00000 -0.00000 -0.00000 -3.12531 D87 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95262 0.00000 0.00000 -0.00002 -0.00002 -2.95264 D90 0.18934 0.00000 0.00000 -0.00002 -0.00002 0.18931 D91 0.19876 0.00000 0.00000 -0.00003 -0.00003 0.19873 D92 -2.94248 0.00000 0.00000 -0.00003 -0.00003 -2.94250 D93 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D102 0.02370 -0.00000 0.00000 -0.00000 -0.00000 0.02370 D103 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11825 0.00000 0.00000 -0.00000 -0.00000 -3.11825 D105 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D106 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D107 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13652 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12278 0.00000 -0.00000 0.00000 0.00000 3.12279 D112 -0.01180 0.00000 -0.00000 0.00000 0.00000 -0.01180 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13971 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 -0.00000 -0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.181293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744521 -1.571554 2.611232 2 9 0 -3.549526 -0.897114 1.751086 3 9 0 -6.947289 -0.978578 -1.464771 4 8 0 -0.786413 0.288428 -1.238365 5 7 0 -2.180533 2.002271 0.773456 6 7 0 1.563255 -1.046921 0.241379 7 7 0 -1.974239 2.736717 -0.338737 8 7 0 -3.798866 3.473483 0.762215 9 7 0 8.678226 0.816130 -1.719456 10 6 0 -1.504058 -0.188471 -0.127705 11 6 0 -0.870762 -1.550148 0.279602 12 6 0 -1.369846 0.828220 1.031389 13 6 0 -2.977510 -0.400408 -0.488768 14 6 0 -0.778384 -2.495467 -0.920764 15 6 0 0.492172 -1.365252 0.895459 16 6 0 -3.933659 -0.749690 0.462341 17 6 0 -3.426576 -0.254452 -1.801821 18 6 0 2.659915 -0.941216 1.072567 19 6 0 -5.271456 -0.949398 0.170843 20 6 0 -4.760806 -0.446831 -2.148056 21 6 0 -3.278485 2.444704 1.407091 22 6 0 2.403269 -1.186803 2.393788 23 6 0 -5.659416 -0.790818 -1.151143 24 6 0 3.963372 -0.574834 0.487434 25 6 0 -2.968120 3.607898 -0.299726 26 6 0 5.148937 -0.668283 1.227419 27 6 0 4.018621 -0.122984 -0.836878 28 6 0 6.363561 -0.309471 0.665034 29 6 0 5.229468 0.236768 -1.409379 30 6 0 6.405822 0.145867 -0.657926 31 6 0 7.664671 0.517232 -1.246616 32 1 0 -1.528607 -1.982797 1.041230 33 1 0 -0.322156 1.130810 1.103924 34 1 0 -1.694242 0.405409 1.982305 35 1 0 -0.109020 -2.071971 -1.670103 36 1 0 -1.764319 -2.646645 -1.366292 37 1 0 -0.385586 -3.463919 -0.603865 38 1 0 -1.010269 1.228963 -1.350753 39 1 0 -2.700462 0.008063 -2.562258 40 1 0 -5.980411 -1.215622 0.944471 41 1 0 -5.107676 -0.334502 -3.168011 42 1 0 -3.645457 1.993888 2.318710 43 1 0 3.080937 -1.154931 3.233787 44 1 0 -3.090122 4.364770 -1.060873 45 1 0 5.128747 -1.036675 2.247557 46 1 0 3.098610 -0.057312 -1.405949 47 1 0 7.280479 -0.384720 1.238648 48 1 0 5.271286 0.588982 -2.433976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430977 0.000000 3 F 8.725214 4.679014 0.000000 4 O 4.541221 4.239943 6.293882 0.000000 5 N 4.970472 3.352064 6.051205 2.988018 0.000000 6 N 2.561595 5.333121 8.680148 3.081191 4.857636 7 N 5.886864 4.478126 6.308930 2.866074 1.348681 8 N 7.036592 4.488001 5.890066 4.818897 2.187142 9 N 9.348773 12.825669 15.730307 9.491539 11.204204 10 C 3.804050 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125299 6.347733 2.385728 3.818255 12 C 3.567263 2.871540 6.372064 2.404902 1.449876 13 C 4.983482 2.364501 4.128681 2.416049 2.828648 14 C 3.955736 4.168062 6.375914 2.801964 5.006600 15 C 1.746458 4.157712 7.814460 2.987079 4.300982 16 C 5.213306 1.352832 3.584427 3.724949 3.277733 17 C 6.213522 3.612656 3.610177 2.753663 3.643826 18 C 2.536445 6.246559 9.936692 4.327772 5.673053 19 C 6.521853 2.337723 2.341901 4.861449 4.316167 20 C 7.363725 4.107708 2.351667 4.142939 4.603383 21 C 5.810754 3.370392 5.781572 4.225918 1.342661 22 C 1.716613 5.994394 10.117548 5.054000 5.814371 23 C 7.468295 3.589690 1.338743 4.991847 4.858812 24 C 3.983085 7.625242 11.091286 5.126798 6.668646 25 C 7.006005 4.983874 6.182789 4.081638 2.085678 26 C 4.704224 8.717216 12.396082 6.497982 7.814031 27 C 4.970669 8.035775 11.017144 4.839298 6.748288 28 C 6.078993 9.989701 13.496759 7.423109 8.851975 29 C 6.288886 9.399200 12.237383 6.018534 7.924007 30 C 6.759235 10.295635 13.424640 7.217028 8.900595 31 C 8.193565 11.693794 14.689943 8.454186 10.159433 32 H 2.793051 2.401399 6.053975 3.302403 4.046910 33 H 3.273003 3.866163 7.412159 2.532087 2.078995 34 H 3.201796 2.278620 6.433682 3.348217 2.061010 35 H 4.394175 4.992184 6.928173 2.493339 5.182817 36 H 4.823981 3.995731 5.445670 3.096339 5.134606 37 H 3.898081 4.705826 7.069231 3.826664 5.915918 38 H 5.159410 4.537558 6.335175 0.973319 2.545543 39 H 6.413119 4.488340 4.495940 2.344116 3.920992 40 H 6.937542 2.580946 2.606816 5.831342 4.982284 41 H 8.317341 5.190557 2.588443 4.773351 5.437263 42 H 5.663025 2.947761 5.835442 4.871910 2.129291 43 H 2.453567 6.799111 11.075779 6.086036 6.610917 44 H 7.964219 5.983777 6.602442 4.685631 3.126262 45 H 4.431681 8.693583 12.633899 6.992616 8.051941 46 H 4.896163 7.407419 10.088224 3.903976 6.071329 47 H 6.783163 10.854222 14.494499 8.465428 9.768566 48 H 7.114326 9.875725 12.356786 6.181872 8.234963 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032614 2.254813 0.000000 9 N 7.611744 10.911922 12.996078 0.000000 10 C 3.206488 2.970241 4.412257 10.354796 0.000000 11 C 2.485786 4.469588 5.834687 10.038858 1.555997 12 C 3.569783 2.425880 3.601390 10.417824 1.547634 13 C 4.644312 3.297062 4.152905 11.783494 1.531778 14 C 2.988667 5.398571 6.898122 10.051470 2.545147 15 C 1.294749 4.942931 6.468703 8.866098 2.533103 16 C 5.509376 4.078736 4.235952 12.894637 2.562437 17 C 5.449870 3.632766 4.539865 12.152332 2.550117 18 C 1.380113 6.082299 7.829543 6.863215 4.398403 19 C 6.835771 4.971796 4.698949 14.187458 3.855053 20 C 6.786991 4.601475 4.976330 13.505050 3.841221 21 C 6.082168 2.198692 1.321003 12.465572 3.526726 22 C 2.314747 6.482536 7.927596 7.765668 4.756238 23 C 7.360141 5.165660 5.030591 14.438603 4.321718 24 C 2.458449 6.848660 8.758807 5.388413 5.515474 25 C 6.518703 1.322225 1.354963 12.060140 4.072529 26 C 3.738016 8.049006 9.870857 4.831504 6.806535 27 C 2.836392 6.658859 8.752415 4.834542 5.568411 28 C 4.875065 8.933405 10.844128 3.508624 7.908382 29 C 4.220661 7.699962 9.833766 3.510803 6.867597 30 C 5.067737 8.777232 10.827072 2.596135 7.934679 31 C 6.472093 9.932721 12.007810 1.157674 9.263670 32 H 3.327947 4.937278 5.916326 10.937770 2.141639 33 H 3.006870 2.718379 4.206233 9.438081 2.157384 34 H 3.968800 3.301610 3.915500 11.020881 2.200229 35 H 2.738794 5.326824 7.091064 9.249825 2.805832 36 H 4.026968 5.484571 6.791604 11.007374 2.764860 37 H 3.217809 6.406403 7.851382 10.085438 3.493747 38 H 3.786496 2.055903 4.156775 9.704293 1.936181 39 H 5.210821 3.594023 4.926231 11.438437 2.719754 40 H 7.578238 5.772090 5.174946 15.036628 4.716178 41 H 7.525476 5.220690 5.626759 13.909470 4.717081 42 H 6.379067 3.225955 2.153001 13.021792 3.915766 43 H 3.357013 7.311816 8.652316 7.729769 5.766789 44 H 7.255079 2.101721 2.149502 12.309370 4.911049 45 H 4.091160 8.448658 10.111876 5.636389 7.096155 46 H 2.459742 5.888916 8.046280 5.656262 4.778668 47 H 5.841208 9.893498 11.741575 3.485128 8.892329 48 H 4.856253 7.842220 10.040101 3.488463 7.199209 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067906 0.000000 15 C 1.507002 2.880435 3.858199 2.488044 0.000000 16 C 3.171035 3.063780 1.393136 3.862185 4.489375 17 C 3.541658 3.664614 1.395375 3.579292 4.885262 18 C 3.669506 4.401315 5.874590 4.267431 2.215917 19 C 4.442842 4.372988 2.449217 4.875411 5.823866 20 C 4.716278 4.820086 2.436296 4.643581 6.140054 21 C 4.798667 2.529244 3.432132 6.006222 5.384736 22 C 3.914215 4.489192 6.154700 4.777214 2.434980 23 C 5.055178 5.077907 2.789943 5.175266 6.508501 24 C 4.935917 5.541449 7.011365 5.306232 3.583361 25 C 5.598211 3.471737 4.012773 6.513961 6.175298 26 C 6.157339 6.691224 8.310006 6.564025 4.720321 27 C 5.214344 5.781936 7.010278 5.352286 4.120688 28 C 7.350052 7.825225 9.412499 7.635491 5.970007 29 C 6.577122 7.061028 8.282995 6.618016 5.506426 30 C 7.530213 7.986264 9.400742 7.658887 6.298234 31 C 8.913867 9.322474 10.708521 8.970380 7.718613 32 H 1.095456 2.815514 2.635179 2.162195 2.118055 33 H 2.857974 1.092922 3.454303 4.178204 2.633802 34 H 2.720574 1.090066 2.898676 4.204960 3.016104 35 H 2.157289 4.159188 3.523905 1.090369 2.728185 36 H 2.170188 4.240185 2.699529 1.092437 3.442272 37 H 2.162968 4.697369 4.014526 1.092069 2.724488 38 H 3.225055 2.442231 2.695906 3.756333 3.746031 39 H 3.721826 3.918864 2.131423 3.557604 4.902521 40 H 5.163572 5.044022 3.425808 5.672582 6.474498 41 H 5.596005 5.740928 3.423491 5.335040 6.995179 42 H 4.941365 2.862583 3.749766 6.234469 5.516288 43 H 4.949680 5.347235 7.150630 5.826808 3.494813 44 H 6.458226 4.454671 4.800720 7.240622 7.035141 45 H 6.334872 6.869397 8.579261 6.860068 4.840864 46 H 4.563502 5.166419 6.154524 4.605549 3.714931 47 H 8.289796 8.737408 10.402430 8.606020 6.867338 48 H 7.047278 7.494706 8.532606 6.957165 6.143623 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766028 0.000000 19 C 1.383675 2.788895 7.982470 0.000000 20 C 2.755008 1.391782 8.104563 2.427062 0.000000 21 C 3.394990 4.195770 6.844045 4.125551 4.816359 22 C 6.639143 7.242894 1.368139 7.993701 8.514686 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899006 7.743040 1.474997 9.247842 9.114465 25 C 4.527868 4.169438 7.365624 5.127937 4.803215 26 C 9.115126 9.104229 2.508725 10.477594 10.471193 27 C 8.082047 7.508619 2.482250 9.381045 8.882703 28 C 10.308619 10.096297 3.779177 11.663077 11.475361 29 C 9.404219 8.678849 3.761689 10.685200 10.040843 30 C 10.438481 9.906807 4.267104 11.757776 11.281196 31 C 11.791815 11.131915 5.705547 13.095938 12.495380 32 H 2.764044 3.830458 4.316201 3.979247 4.793522 33 H 4.121998 4.472106 3.631394 5.449173 5.724155 34 H 2.942709 4.213788 4.647549 4.232418 5.214404 35 H 4.574233 3.785090 4.058059 5.594640 4.950620 36 H 3.412971 2.945399 5.332014 4.188489 3.798588 37 H 4.592674 4.580765 4.295292 5.549299 5.534429 38 H 3.968449 2.870979 4.904326 5.021776 4.184556 39 H 3.353083 1.083707 6.545741 3.872542 2.150235 40 H 2.153773 3.871439 8.645632 1.082586 3.412066 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325115 4.699119 7.065793 3.990005 5.210865 43 H 7.553125 8.277436 2.212195 8.898671 9.537221 44 H 5.402725 4.690353 8.109746 5.875008 5.208134 45 H 9.241026 9.497521 2.735844 10.605875 10.838478 46 H 7.309084 6.540156 2.667730 8.563884 7.903978 47 H 11.246899 11.131148 4.656917 12.609922 12.508644 48 H 9.742264 8.761496 4.632127 10.968186 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814965 0.000000 23 C 4.762562 8.816475 0.000000 24 C 7.899864 2.538229 9.763689 0.000000 25 C 2.088677 7.687392 5.226537 8.133907 0.000000 26 C 8.985789 3.027866 11.067659 1.400670 9.300780 27 C 8.054575 3.765404 9.706141 1.400365 7.938675 28 C 10.055107 4.409332 12.168902 2.421336 10.166455 29 C 9.229992 4.947528 10.940312 2.420661 8.932877 30 C 10.165370 5.206668 12.111591 2.792280 9.999238 31 C 11.424096 6.621074 13.388481 4.230740 11.113283 32 H 4.774798 4.233517 4.826065 5.696567 5.926739 33 H 3.249324 3.803028 6.104452 4.653496 3.886814 34 H 2.645641 4.415208 5.193464 5.933305 4.133566 35 H 6.317830 4.859046 5.719927 4.845695 6.504867 36 H 5.992177 5.799839 4.319972 6.366722 6.458019 37 H 6.879290 4.684965 5.937867 5.333965 7.534758 38 H 3.772073 5.613355 5.072862 5.600868 3.255329 39 H 4.693300 7.213749 3.374146 7.351672 4.260224 40 H 4.573009 8.508082 2.162197 9.974884 5.821363 41 H 5.656986 9.384792 2.140186 9.782839 5.324216 42 H 1.081181 6.834436 4.883698 8.236879 3.149607 43 H 7.532359 1.079745 9.785396 2.942390 8.471207 44 H 3.132568 8.540022 5.761034 8.749212 1.080316 45 H 9.138268 2.733524 11.313535 2.160886 9.675741 46 H 7.405445 4.024581 8.792382 2.144888 7.173751 47 H 10.932782 5.075909 13.164988 3.406415 11.105916 48 H 9.554898 5.889502 11.091878 3.405840 9.030874 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438461 32 H 6.808246 6.144748 8.076377 7.523532 8.388892 33 H 5.760629 4.917424 6.853163 6.159264 7.024238 34 H 6.967910 6.392480 8.196002 7.711662 8.523452 35 H 6.165394 4.640068 7.103069 5.822174 6.956039 36 H 7.644238 6.331788 8.697765 7.564984 8.663205 37 H 6.465302 5.532918 7.557224 6.772944 7.691340 38 H 6.941350 5.232740 7.797663 6.318402 7.526720 39 H 8.742549 6.938313 9.626670 8.016560 9.304294 40 H 11.146391 10.215073 12.380342 11.546057 12.563443 41 H 11.163750 9.421689 12.094716 10.501223 11.793724 42 H 9.253077 8.554354 10.402911 9.785214 10.644424 43 H 2.922151 4.302845 4.253106 5.302075 5.281322 44 H 9.922197 8.409776 10.686412 9.293946 10.398772 45 H 1.084806 3.403079 2.134940 3.873627 3.386910 46 H 3.392898 1.083779 3.874593 2.151058 3.396833 47 H 2.150349 3.875052 1.084174 3.406603 2.154887 48 H 3.873176 2.150997 3.406486 1.084252 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348109 3.339762 0.000000 34 H 9.900894 2.572273 1.783362 0.000000 35 H 8.204486 3.061781 4.242459 4.689395 0.000000 36 H 9.946372 2.508469 4.738246 4.531341 1.778361 37 H 9.003851 2.491296 4.902255 4.834518 1.775070 38 H 8.704711 4.038027 2.551191 3.500763 3.436626 39 H 10.460696 4.280408 4.511962 4.671554 3.440647 40 H 13.928098 4.518460 6.127563 4.698520 6.484024 41 H 12.944113 5.765789 6.580105 6.222922 5.499917 42 H 11.950358 4.682631 3.642106 2.538439 6.704343 43 H 6.624256 5.171128 4.619737 5.177181 5.921565 44 H 11.423818 6.866496 4.775613 5.185166 7.119674 45 H 4.588550 6.831598 5.976473 6.978764 6.622243 46 H 4.604824 5.577393 4.405989 5.887768 3.797041 47 H 2.671640 8.955044 7.753388 9.040074 8.118642 48 H 2.672689 8.057893 6.640550 8.249595 6.050774 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792830 0.000000 39 H 3.058459 4.609622 2.411451 0.000000 40 H 5.016262 6.225292 5.995529 4.955060 0.000000 41 H 4.446372 6.218217 4.747167 2.505786 4.295410 42 H 6.217111 6.996847 4.581952 5.353538 4.200179 43 H 6.845616 5.663549 6.590822 8.268692 9.346266 44 H 7.142197 8.295284 3.774003 4.624596 6.596662 45 H 7.947721 6.665582 7.467829 9.247828 11.186754 46 H 5.509474 4.938414 4.305861 5.913591 9.449592 47 H 9.680413 8.464329 8.834335 10.687392 13.290152 48 H 7.817223 7.195520 6.406315 7.993916 11.885755 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426385 7.483101 0.000000 44 H 5.531159 4.165460 9.327013 0.000000 45 H 11.601973 9.283105 2.275996 10.376470 0.000000 46 H 8.397906 7.972637 4.767833 7.614084 4.292869 47 H 13.148671 11.233894 4.712743 11.635927 2.464324 48 H 10.445787 10.201474 6.321582 9.276590 4.957805 46 47 48 46 H 0.000000 47 H 4.958742 0.000000 48 H 2.488987 4.298037 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891411 0.0619907 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3168585549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000280 -0.000002802 -0.000001868 2 9 -0.000000064 -0.000002343 -0.000001189 3 9 0.000000271 0.000001235 -0.000001051 4 8 -0.000000138 0.000001650 0.000000639 5 7 0.000000318 -0.000000624 0.000002428 6 7 0.000000642 -0.000000136 -0.000001591 7 7 -0.000000114 0.000000099 0.000003130 8 7 -0.000000633 -0.000001134 0.000004234 9 7 0.000000211 0.000002732 0.000001026 10 6 -0.000000215 -0.000000040 -0.000000427 11 6 -0.000000015 -0.000000191 -0.000001680 12 6 -0.000000187 -0.000001471 0.000001046 13 6 0.000000458 0.000000817 -0.000000464 14 6 0.000000479 0.000000962 -0.000002822 15 6 -0.000000409 -0.000001702 -0.000000902 16 6 -0.000000349 -0.000001010 -0.000000723 17 6 0.000000256 0.000001798 0.000000346 18 6 -0.000000067 -0.000000846 -0.000001036 19 6 0.000000684 -0.000000566 -0.000000535 20 6 -0.000000003 0.000002084 -0.000000333 21 6 -0.000000486 -0.000001919 0.000002982 22 6 -0.000000088 -0.000002681 -0.000001189 23 6 -0.000000290 0.000000894 -0.000001589 24 6 -0.000000059 -0.000000207 -0.000000643 25 6 -0.000000289 -0.000000051 0.000004415 26 6 -0.000000172 -0.000001316 -0.000000515 27 6 0.000000027 0.000001145 0.000000566 28 6 0.000000462 -0.000000050 -0.000000276 29 6 0.000000223 0.000002053 0.000000374 30 6 -0.000000158 0.000001282 0.000000314 31 6 -0.000000348 0.000001716 0.000001338 32 1 0.000000169 -0.000001295 -0.000002284 33 1 -0.000000230 -0.000001420 0.000001312 34 1 0.000000001 -0.000002523 0.000000496 35 1 0.000000047 0.000001885 -0.000002208 36 1 0.000000183 0.000001433 -0.000003009 37 1 0.000000243 0.000000584 -0.000003832 38 1 -0.000000192 0.000001356 0.000001448 39 1 0.000000029 0.000002732 -0.000000034 40 1 -0.000000090 -0.000001529 -0.000001593 41 1 0.000000039 0.000003291 -0.000000337 42 1 -0.000000059 -0.000003087 0.000002298 43 1 -0.000000117 -0.000003603 -0.000001095 44 1 -0.000000153 0.000000922 0.000005072 45 1 -0.000000006 -0.000002139 -0.000001083 46 1 -0.000000086 0.000001773 0.000000139 47 1 -0.000000087 -0.000000845 -0.000000355 48 1 0.000000079 0.000003084 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005072 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000160 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 17 DE= -2.23D-11 DEPred=-4.18D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.52D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00276 0.00324 0.00412 0.00550 0.00755 Eigenvalues --- 0.00884 0.01031 0.01335 0.01408 0.01500 Eigenvalues --- 0.01602 0.01801 0.01871 0.02092 0.02100 Eigenvalues --- 0.02148 0.02154 0.02179 0.02185 0.02187 Eigenvalues --- 0.02199 0.02208 0.02213 0.02217 0.02236 Eigenvalues --- 0.02248 0.02272 0.02279 0.02281 0.02298 Eigenvalues --- 0.02467 0.02491 0.02515 0.02785 0.03757 Eigenvalues --- 0.04112 0.04874 0.05037 0.05239 0.05546 Eigenvalues --- 0.05648 0.05749 0.05893 0.06650 0.06760 Eigenvalues --- 0.07317 0.08171 0.08260 0.09293 0.12606 Eigenvalues --- 0.14649 0.15167 0.15873 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16027 0.16052 0.16188 0.16352 0.16929 Eigenvalues --- 0.17596 0.19267 0.20601 0.21948 0.22262 Eigenvalues --- 0.22530 0.22816 0.23491 0.24011 0.24117 Eigenvalues --- 0.24211 0.24503 0.24871 0.24986 0.25014 Eigenvalues --- 0.25055 0.25401 0.25969 0.26081 0.27325 Eigenvalues --- 0.28378 0.28463 0.29421 0.30208 0.31563 Eigenvalues --- 0.32085 0.32945 0.33483 0.34049 0.34476 Eigenvalues --- 0.34545 0.34573 0.34579 0.34881 0.35202 Eigenvalues --- 0.35436 0.35479 0.35517 0.35575 0.35604 Eigenvalues --- 0.35656 0.35710 0.35900 0.36132 0.36259 Eigenvalues --- 0.36991 0.39784 0.40383 0.41956 0.42627 Eigenvalues --- 0.43046 0.44005 0.44581 0.45827 0.46272 Eigenvalues --- 0.46602 0.46798 0.47398 0.47462 0.47636 Eigenvalues --- 0.48036 0.49241 0.49838 0.51120 0.52367 Eigenvalues --- 0.52949 0.53783 0.54788 0.56633 0.61086 Eigenvalues --- 0.64449 0.67333 1.30172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.95149346D-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= 2.76471083D-03 Quartic linear search produced a step of -0.35910. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64343 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87122 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 0.00000 2.25010 A60 2.06735 0.00000 0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12435 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.038386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571521 2.611236 2 9 0 -3.549529 -0.897117 1.751080 3 9 0 -6.947283 -0.978561 -1.464788 4 8 0 -0.786407 0.288435 -1.238358 5 7 0 -2.180538 2.002265 0.773470 6 7 0 1.563258 -1.046929 0.241376 7 7 0 -1.974252 2.736714 -0.338722 8 7 0 -3.798888 3.473458 0.762232 9 7 0 8.678231 0.816103 -1.719469 10 6 0 -1.504055 -0.188470 -0.127702 11 6 0 -0.870760 -1.550148 0.279602 12 6 0 -1.369845 0.828216 1.031396 13 6 0 -2.977505 -0.400404 -0.488770 14 6 0 -0.778383 -2.495467 -0.920763 15 6 0 0.492174 -1.365252 0.895459 16 6 0 -3.933658 -0.749688 0.462335 17 6 0 -3.426567 -0.254442 -1.801824 18 6 0 2.659916 -0.941207 1.072566 19 6 0 -5.271455 -0.949391 0.170831 20 6 0 -4.760797 -0.446818 -2.148064 21 6 0 -3.278496 2.444683 1.407105 22 6 0 2.403266 -1.186772 2.393791 23 6 0 -5.659411 -0.790806 -1.151156 24 6 0 3.963374 -0.574831 0.487432 25 6 0 -2.968143 3.607884 -0.299710 26 6 0 5.148938 -0.668272 1.227420 27 6 0 4.018625 -0.122998 -0.836885 28 6 0 6.363563 -0.309465 0.665034 29 6 0 5.229473 0.236747 -1.409389 30 6 0 6.405826 0.145856 -0.657932 31 6 0 7.664676 0.517212 -1.246625 32 1 0 -1.528605 -1.982796 1.041231 33 1 0 -0.322156 1.130810 1.103930 34 1 0 -1.694237 0.405400 1.982311 35 1 0 -0.109021 -2.071971 -1.670103 36 1 0 -1.764319 -2.646647 -1.366289 37 1 0 -0.385583 -3.463919 -0.603863 38 1 0 -1.010272 1.228968 -1.350749 39 1 0 -2.700451 0.008072 -2.562258 40 1 0 -5.980414 -1.215616 0.944455 41 1 0 -5.107662 -0.334485 -3.168020 42 1 0 -3.645463 1.993859 2.318722 43 1 0 3.080931 -1.154884 3.233792 44 1 0 -3.090152 4.364755 -1.060855 45 1 0 5.128746 -1.036652 2.247562 46 1 0 3.098615 -0.057333 -1.405959 47 1 0 7.280480 -0.384706 1.238649 48 1 0 5.271293 0.588947 -2.433990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725215 4.679014 0.000000 4 O 4.541205 4.239943 6.293881 0.000000 5 N 4.970441 3.352055 6.051197 2.988021 0.000000 6 N 2.561595 5.333127 8.680149 3.081191 4.857645 7 N 5.886837 4.478113 6.308908 2.866076 1.348681 8 N 7.036559 4.487976 5.890032 4.818898 2.187143 9 N 9.348773 12.825676 15.730301 9.491537 11.204222 10 C 3.804036 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347735 2.385729 3.818254 12 C 3.567235 2.871540 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416049 2.828644 14 C 3.955745 4.168060 6.375915 2.801971 5.006602 15 C 1.746458 4.157716 7.814462 2.987076 4.300981 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753662 3.643825 18 C 2.536444 6.246562 9.936691 4.327763 5.673049 19 C 6.521852 2.337722 2.341901 4.861449 4.316158 20 C 7.363721 4.107707 2.351667 4.142938 4.603380 21 C 5.810720 3.370371 5.781553 4.225919 1.342661 22 C 1.716613 5.994393 10.117547 5.053984 5.814349 23 C 7.468294 3.589690 1.338743 4.991846 4.858805 24 C 3.983085 7.625246 11.091284 5.126792 6.668650 25 C 7.005975 4.983852 6.182753 4.081639 2.085677 26 C 4.704224 8.717220 12.396081 6.497974 7.814029 27 C 4.970667 8.035781 11.017141 4.839297 6.748304 28 C 6.078993 9.989706 13.496757 7.423103 8.851978 29 C 6.288886 9.399207 12.237378 6.018533 7.924026 30 C 6.759235 10.295641 13.424636 7.217024 8.900607 31 C 8.193564 11.693801 14.689938 8.454183 10.159449 32 H 2.793054 2.401400 6.053981 3.302404 4.046903 33 H 3.272973 3.866165 7.412157 2.532082 2.078995 34 H 3.201763 2.278624 6.433687 3.348216 2.061010 35 H 4.394184 4.992182 6.928169 2.493345 5.182821 36 H 4.823989 3.995726 5.445671 3.096350 5.134608 37 H 3.898098 4.705825 7.069236 3.826670 5.915917 38 H 5.159394 4.537555 6.335163 0.973319 2.545548 39 H 6.413109 4.488339 4.495939 2.344116 3.920995 40 H 6.937546 2.580947 2.606814 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773350 5.437261 42 H 5.662988 2.947739 5.835430 4.871909 2.129291 43 H 2.453566 6.799109 11.075776 6.086017 6.610887 44 H 7.964190 5.983753 6.602397 4.685631 3.126261 45 H 4.431681 8.693585 12.633898 6.992605 8.051931 46 H 4.896161 7.407425 10.088220 3.903977 6.071351 47 H 6.783164 10.854227 14.494497 8.465420 9.768565 48 H 7.114325 9.875733 12.356781 6.181875 8.234990 6 7 8 9 10 6 N 0.000000 7 N 5.212144 0.000000 8 N 7.032624 2.254814 0.000000 9 N 7.611744 10.911948 12.996110 0.000000 10 C 3.206490 2.970238 4.412251 10.354798 0.000000 11 C 2.485786 4.469586 5.834679 10.038857 1.555997 12 C 3.569789 2.425880 3.601389 10.417833 1.547634 13 C 4.644313 3.297050 4.152888 11.783493 1.531778 14 C 2.988664 5.398573 6.898115 10.051466 2.545149 15 C 1.294749 4.942933 6.468700 8.866098 2.533102 16 C 5.509380 4.078721 4.235926 12.894639 2.562437 17 C 5.449868 3.632754 4.539851 12.152325 2.550116 18 C 1.380113 6.082299 7.829542 6.863215 4.398399 19 C 6.835773 4.971776 4.698915 14.187458 3.855052 20 C 6.786990 4.601458 4.976309 13.505041 3.841220 21 C 6.082176 2.198692 1.321003 12.465595 3.526722 22 C 2.314747 6.482518 7.927575 7.765668 4.756227 23 C 7.360142 5.165640 5.030561 14.438598 4.321718 24 C 2.458449 6.848669 8.758817 5.388413 5.515473 25 C 6.518716 1.322225 1.354964 12.060174 4.072523 26 C 3.738016 8.049010 9.870862 4.831504 6.806532 27 C 2.836392 6.658881 8.752438 4.834542 5.568413 28 C 4.875066 8.933415 10.844140 3.508624 7.908380 29 C 4.220661 7.699989 9.833796 3.510802 6.867600 30 C 5.067737 8.777252 10.827095 2.596135 7.934679 31 C 6.472093 9.932745 12.007839 1.157675 9.263671 32 H 3.327947 4.937271 5.916311 10.937770 2.141638 33 H 3.006881 2.718381 4.206237 9.438092 2.157383 34 H 3.968802 3.301610 3.915499 11.020887 2.200229 35 H 2.738793 5.326830 7.091062 9.249822 2.805833 36 H 4.026966 5.484573 6.791595 11.007371 2.764864 37 H 3.217803 6.406404 7.851374 10.085429 3.493748 38 H 3.786505 2.055907 4.156778 9.704303 1.936180 39 H 5.210817 3.594018 4.926226 11.438427 2.719753 40 H 7.578243 5.772069 5.174908 15.036631 4.716179 41 H 7.525473 5.220675 5.626740 13.909458 4.717080 42 H 6.379070 3.225955 2.153001 13.021810 3.915761 43 H 3.357013 7.311790 8.652287 7.729771 5.766775 44 H 7.255092 2.101720 2.149503 12.309409 4.911042 45 H 4.091160 8.448653 10.111872 5.636389 7.096150 46 H 2.459742 5.888945 8.046309 5.656262 4.778672 47 H 5.841208 9.893504 11.741584 3.485128 8.892326 48 H 4.856254 7.842256 10.040141 3.488462 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063780 1.393136 3.862184 4.489377 17 C 3.541658 3.664613 1.395375 3.579294 4.885260 18 C 3.669506 4.401310 5.874586 4.267433 2.215917 19 C 4.442844 4.372987 2.449217 4.875411 5.823868 20 C 4.716279 4.820086 2.436296 4.643582 6.140053 21 C 4.798659 2.529243 3.432121 6.006215 5.384732 22 C 3.914215 4.489172 6.154692 4.777221 2.434980 23 C 5.055180 5.077907 2.789943 5.175267 6.508503 24 C 4.935917 5.541449 7.011362 5.306233 3.583361 25 C 5.598206 3.471736 4.012754 6.513958 6.175298 26 C 6.157339 6.691221 8.310003 6.564028 4.720321 27 C 5.214344 5.781945 7.010277 5.352283 4.120688 28 C 7.350053 7.825225 9.412497 7.635492 5.970008 29 C 6.577121 7.061039 8.282995 6.618012 5.506426 30 C 7.530212 7.986270 9.400741 7.658885 6.298234 31 C 8.913866 9.322483 10.708520 8.970377 7.718613 32 H 1.095456 2.815509 2.635181 2.162194 2.118055 33 H 2.857974 1.092922 3.454301 4.178207 2.633803 34 H 2.720570 1.090066 2.898679 4.204957 3.016098 35 H 2.157289 4.159190 3.523903 1.090369 2.728186 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697368 4.014528 1.092069 2.724487 38 H 3.225056 2.442234 2.695898 3.756338 3.746034 39 H 3.721826 3.918865 2.131423 3.557606 4.902518 40 H 5.163575 5.044022 3.425809 5.672582 6.474503 41 H 5.596005 5.740927 3.423491 5.335042 6.995177 42 H 4.941354 2.862581 3.749757 6.234458 5.516280 43 H 4.949680 5.347209 7.150620 5.826817 3.494813 44 H 6.458220 4.454669 4.800699 7.240618 7.035141 45 H 6.334873 6.869387 8.579256 6.860072 4.840864 46 H 4.563501 5.166433 6.154524 4.605542 3.714931 47 H 8.289797 8.737405 10.402427 8.606023 6.867339 48 H 7.047278 7.494723 8.532607 6.957158 6.143623 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766021 0.000000 19 C 1.383675 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394972 4.195763 6.844042 4.125530 4.816349 22 C 6.639140 7.242885 1.368139 7.993700 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899007 7.743034 1.474997 9.247842 9.114460 25 C 4.527843 4.169420 7.365624 5.127905 4.803189 26 C 9.115127 9.104222 2.508725 10.477595 10.471188 27 C 8.082049 7.508614 2.482249 9.381045 8.882697 28 C 10.308620 10.096290 3.779178 11.663078 11.475355 29 C 9.404222 8.678843 3.761689 10.685201 10.040836 30 C 10.438483 9.906800 4.267104 11.757776 11.281189 31 C 11.791817 11.131909 5.705547 13.095938 12.495372 32 H 2.764047 3.830460 4.316202 3.979252 4.793526 33 H 4.121998 4.472103 3.631390 5.449172 5.724151 34 H 2.942714 4.213791 4.647541 4.232423 5.214409 35 H 4.574230 3.785086 4.058063 5.594636 4.950615 36 H 3.412969 2.945404 5.332016 4.188487 3.798592 37 H 4.592675 4.580768 4.295294 5.549301 5.534433 38 H 3.968443 2.870968 4.904324 5.021766 4.184544 39 H 3.353083 1.083707 6.545733 3.872542 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870510 3.398951 1.083164 42 H 3.325099 4.699114 7.065786 3.989989 5.210859 43 H 7.553120 8.277425 2.212195 8.898669 9.537212 44 H 5.402697 4.690330 8.109748 5.874971 5.208100 45 H 9.241026 9.497514 2.735845 10.605876 10.838472 46 H 7.309086 6.540150 2.667729 8.563884 7.903972 47 H 11.246900 11.131141 4.656918 12.609923 12.508638 48 H 9.742267 8.761491 4.632127 10.968187 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762545 8.816473 0.000000 24 C 7.899870 2.538229 9.763687 0.000000 25 C 2.088677 7.687373 5.226505 8.133918 0.000000 26 C 8.985790 3.027867 11.067657 1.400670 9.300787 27 C 8.054592 3.765403 9.706138 1.400365 7.938700 28 C 10.055113 4.409333 12.168900 2.421337 10.166469 29 C 9.230014 4.947527 10.940308 2.420661 8.932909 30 C 10.165386 5.206668 12.111587 2.792279 9.999263 31 C 11.424117 6.621074 13.388477 4.230740 11.113314 32 H 4.774783 4.233519 4.826070 5.696568 5.926727 33 H 3.249327 3.803005 6.104450 4.653498 3.886817 34 H 2.645640 4.415185 5.193469 5.933302 4.133565 35 H 6.317828 4.859053 5.719923 4.845697 6.504868 36 H 5.992169 5.799845 4.319973 6.366723 6.458014 37 H 6.879281 4.684977 5.937872 5.333964 7.534754 38 H 3.772076 5.613342 5.072851 5.600870 3.255332 39 H 4.693299 7.213737 3.374146 7.351663 4.260215 40 H 4.572985 8.508085 2.162196 9.974888 5.821329 41 H 5.656977 9.384784 2.140186 9.782831 5.324192 42 H 1.081181 6.834411 4.883687 8.236880 3.149607 43 H 7.532329 1.079745 9.785392 2.942390 8.471180 44 H 3.132567 8.540005 5.760994 8.749225 1.080316 45 H 9.138259 2.733525 11.313534 2.160886 9.675739 46 H 7.405468 4.024579 8.792378 2.144887 7.173782 47 H 10.932785 5.075911 13.164985 3.406416 11.105926 48 H 9.554929 5.889501 11.091874 3.405839 9.030916 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456698 1.438461 32 H 6.808247 6.144748 8.076378 7.523532 8.388892 33 H 5.760626 4.917436 6.853164 6.159278 7.024246 34 H 6.967903 6.392485 8.195999 7.711669 8.523454 35 H 6.165399 4.640066 7.103072 5.822171 6.956039 36 H 7.644240 6.331786 8.697767 7.564981 8.663204 37 H 6.465304 5.532911 7.557225 6.772935 7.691335 38 H 6.941349 5.232750 7.797666 6.318414 7.526728 39 H 8.742540 6.938305 9.626660 8.016551 9.304285 40 H 11.146396 10.215076 12.380346 11.546061 12.563447 41 H 11.163743 9.421679 12.094707 10.501212 11.793714 42 H 9.253074 8.554367 10.402913 9.785232 10.644435 43 H 2.922152 4.302844 4.253108 5.302075 5.281323 44 H 9.922206 8.409804 10.686429 9.293982 10.398801 45 H 1.084806 3.403079 2.134941 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875052 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406485 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348119 3.339760 0.000000 34 H 9.900899 2.572265 1.783362 0.000000 35 H 8.204485 3.061781 4.242463 4.689393 0.000000 36 H 9.946370 2.508468 4.738249 4.531338 1.778361 37 H 9.003845 2.491297 4.902256 4.834512 1.775070 38 H 8.704721 4.038027 2.551193 3.500766 3.436632 39 H 10.460687 4.280410 4.511958 4.671557 3.440644 40 H 13.928102 4.518466 6.127564 4.698527 6.484020 41 H 12.944102 5.765793 6.580101 6.222926 5.499912 42 H 11.950374 4.682613 3.642107 2.538436 6.704337 43 H 6.624256 5.171130 4.619708 5.177154 5.921573 44 H 11.423854 6.866484 4.775615 5.185165 7.119675 45 H 4.588549 6.831599 5.976463 6.978751 6.622250 46 H 4.604825 5.577392 4.406007 5.887777 3.797034 47 H 2.671638 8.955045 7.753386 9.040068 8.118647 48 H 2.672688 8.057893 6.640570 8.249607 6.050768 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948319 4.792834 0.000000 39 H 3.058467 4.609625 2.411441 0.000000 40 H 5.016259 6.225295 5.995520 4.955059 0.000000 41 H 4.446378 6.218222 4.747154 2.505785 4.295409 42 H 6.217099 6.996833 4.581955 5.353538 4.200159 43 H 6.845623 5.663564 6.590804 8.268678 9.346268 44 H 7.142191 8.295280 3.774004 4.624583 6.596622 45 H 7.947726 6.665589 7.467825 9.247818 11.186758 46 H 5.509468 4.938402 4.305876 5.913583 9.449594 47 H 9.680416 8.464332 8.834335 10.687382 13.290157 48 H 7.817218 7.195508 6.406333 7.993909 11.885759 41 42 43 44 45 41 H 0.000000 42 H 6.137064 0.000000 43 H 10.426376 7.483069 0.000000 44 H 5.531126 4.165460 9.326987 0.000000 45 H 11.601966 9.283093 2.276000 10.376469 0.000000 46 H 8.397896 7.972655 4.767831 7.614119 4.292868 47 H 13.148662 11.233893 4.712746 11.635940 2.464325 48 H 10.445777 10.201500 6.321581 9.276637 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182981447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000240 -0.000003361 -0.000001773 2 9 -0.000000006 -0.000002323 -0.000001061 3 9 0.000000228 0.000001173 -0.000001077 4 8 -0.000000191 0.000001390 0.000000458 5 7 0.000000120 -0.000001256 0.000002186 6 7 0.000000289 -0.000000076 -0.000001196 7 7 -0.000000338 0.000000206 0.000003440 8 7 -0.000000539 -0.000001159 0.000003813 9 7 0.000000058 0.000002736 0.000001226 10 6 0.000000067 0.000000055 -0.000000180 11 6 0.000000143 -0.000000475 -0.000001750 12 6 -0.000000349 -0.000001233 0.000001080 13 6 0.000000284 0.000000419 -0.000000428 14 6 0.000000275 0.000000996 -0.000002755 15 6 -0.000000114 -0.000000827 -0.000001198 16 6 -0.000000287 -0.000000903 -0.000000645 17 6 0.000000075 0.000001806 -0.000000188 18 6 -0.000000062 -0.000001164 -0.000000982 19 6 0.000000350 -0.000000581 -0.000000927 20 6 -0.000000011 0.000002117 -0.000000420 21 6 -0.000000023 -0.000001822 0.000003160 22 6 0.000000020 -0.000002544 -0.000001248 23 6 -0.000000069 0.000000932 -0.000001182 24 6 0.000000000 -0.000000302 -0.000000505 25 6 -0.000000198 0.000000268 0.000004294 26 6 0.000000009 -0.000001058 -0.000000532 27 6 0.000000050 0.000001133 0.000000125 28 6 0.000000096 -0.000000318 -0.000000184 29 6 0.000000130 0.000002060 0.000000521 30 6 0.000000012 0.000001301 0.000000314 31 6 -0.000000307 0.000001782 0.000001031 32 1 0.000000106 -0.000001375 -0.000002229 33 1 -0.000000175 -0.000001322 0.000001379 34 1 -0.000000044 -0.000002488 0.000000586 35 1 0.000000167 0.000001938 -0.000002305 36 1 0.000000178 0.000001454 -0.000003014 37 1 0.000000236 0.000000659 -0.000003901 38 1 -0.000000078 0.000001425 0.000001549 39 1 0.000000056 0.000002751 0.000000029 40 1 0.000000012 -0.000001548 -0.000001474 41 1 0.000000085 0.000003291 -0.000000353 42 1 -0.000000159 -0.000003026 0.000002459 43 1 -0.000000051 -0.000003626 -0.000001137 44 1 -0.000000270 0.000000985 0.000005134 45 1 0.000000031 -0.000002223 -0.000001018 46 1 0.000000005 0.000001852 0.000000138 47 1 -0.000000051 -0.000000914 -0.000000228 48 1 0.000000000 0.000003194 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000082 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 18 DE= 1.82D-12 DEPred=-3.04D-11 R=-5.99D-02 Trust test=-5.99D-02 RLast= 6.47D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00242 0.00295 0.00374 0.00625 0.00776 Eigenvalues --- 0.00890 0.01044 0.01323 0.01387 0.01496 Eigenvalues --- 0.01579 0.01799 0.01878 0.02092 0.02099 Eigenvalues --- 0.02148 0.02154 0.02179 0.02182 0.02187 Eigenvalues --- 0.02204 0.02208 0.02211 0.02218 0.02236 Eigenvalues --- 0.02247 0.02266 0.02274 0.02281 0.02296 Eigenvalues --- 0.02455 0.02487 0.02516 0.02777 0.03757 Eigenvalues --- 0.04117 0.04873 0.05117 0.05233 0.05545 Eigenvalues --- 0.05648 0.05748 0.05903 0.06761 0.06842 Eigenvalues --- 0.07299 0.08228 0.08295 0.09268 0.12613 Eigenvalues --- 0.14668 0.15273 0.15899 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16031 0.16053 0.16191 0.16412 0.16932 Eigenvalues --- 0.17635 0.19162 0.20629 0.21970 0.22237 Eigenvalues --- 0.22552 0.22849 0.23475 0.24012 0.24105 Eigenvalues --- 0.24284 0.24534 0.24881 0.24986 0.25038 Eigenvalues --- 0.25077 0.25419 0.25958 0.26120 0.27346 Eigenvalues --- 0.28386 0.28484 0.29366 0.30278 0.31571 Eigenvalues --- 0.32268 0.33068 0.33528 0.34036 0.34477 Eigenvalues --- 0.34558 0.34574 0.34580 0.34888 0.35211 Eigenvalues --- 0.35440 0.35479 0.35515 0.35584 0.35607 Eigenvalues --- 0.35677 0.35737 0.35897 0.36143 0.36272 Eigenvalues --- 0.36963 0.39774 0.40397 0.41964 0.42630 Eigenvalues --- 0.43016 0.43937 0.44551 0.45820 0.46289 Eigenvalues --- 0.46602 0.46809 0.47383 0.47464 0.47639 Eigenvalues --- 0.48031 0.49339 0.49793 0.51125 0.52621 Eigenvalues --- 0.53138 0.53697 0.54867 0.56633 0.61105 Eigenvalues --- 0.64242 0.67428 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.25339503D-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= 2.42395992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -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 0.000292 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.926433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571652 2.611207 2 9 0 -3.549503 -0.897089 1.751104 3 9 0 -6.947320 -0.978535 -1.464698 4 8 0 -0.786425 0.288380 -1.238407 5 7 0 -2.180478 2.002266 0.773419 6 7 0 1.563242 -1.046941 0.241371 7 7 0 -1.974186 2.736697 -0.338784 8 7 0 -3.798778 3.473515 0.762192 9 7 0 8.678194 0.816257 -1.719397 10 6 0 -1.504055 -0.188498 -0.127728 11 6 0 -0.870773 -1.550180 0.279581 12 6 0 -1.369810 0.828203 1.031352 13 6 0 -2.977516 -0.400416 -0.488765 14 6 0 -0.778403 -2.495502 -0.920784 15 6 0 0.492161 -1.365299 0.895442 16 6 0 -3.933655 -0.749673 0.462364 17 6 0 -3.426602 -0.254466 -1.801813 18 6 0 2.659902 -0.941251 1.072562 19 6 0 -5.271461 -0.949362 0.170889 20 6 0 -4.760840 -0.446829 -2.148024 21 6 0 -3.278408 2.444731 1.407070 22 6 0 2.403258 -1.186882 2.393775 23 6 0 -5.659439 -0.790791 -1.151093 24 6 0 3.963355 -0.574837 0.487441 25 6 0 -2.968047 3.607901 -0.299764 26 6 0 5.148917 -0.668263 1.227435 27 6 0 4.018605 -0.122977 -0.836867 28 6 0 6.363536 -0.309418 0.665064 29 6 0 5.229448 0.236807 -1.409356 30 6 0 6.405798 0.145930 -0.657893 31 6 0 7.664643 0.517330 -1.246570 32 1 0 -1.528623 -1.982823 1.041209 33 1 0 -0.322113 1.130775 1.103870 34 1 0 -1.694200 0.405407 1.982278 35 1 0 -0.109032 -2.072014 -1.670121 36 1 0 -1.764340 -2.646668 -1.366314 37 1 0 -0.385619 -3.463959 -0.603882 38 1 0 -1.010264 1.228919 -1.350797 39 1 0 -2.700495 0.008029 -2.562264 40 1 0 -5.980407 -1.215567 0.944531 41 1 0 -5.107724 -0.334506 -3.167975 42 1 0 -3.645374 1.993933 2.318700 43 1 0 3.080925 -1.155033 3.233776 44 1 0 -3.090045 4.364767 -1.060917 45 1 0 5.128727 -1.036659 2.247572 46 1 0 3.098597 -0.057321 -1.405946 47 1 0 7.280450 -0.384647 1.238686 48 1 0 5.271266 0.589029 -2.433950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430957 0.000000 3 F 8.725197 4.679014 0.000000 4 O 4.541257 4.239943 6.293878 0.000000 5 N 4.970505 3.352068 6.051208 2.988016 0.000000 6 N 2.561594 5.333096 8.680151 3.081195 4.857590 7 N 5.886904 4.478131 6.308937 2.866070 1.348681 8 N 7.036622 4.488014 5.890085 4.818896 2.187143 9 N 9.348773 12.825620 15.730315 9.491523 11.204085 10 C 3.804069 2.866351 5.660457 1.405708 2.463547 11 C 2.836563 3.125301 6.347733 2.385729 3.818256 12 C 3.567296 2.871540 6.372063 2.404902 1.449875 13 C 4.983485 2.364501 4.128681 2.416047 2.828650 14 C 3.955721 4.168081 6.375936 2.801954 5.006601 15 C 1.746457 4.157695 7.814456 2.987097 4.300975 16 C 5.213293 1.352832 3.584427 3.724948 3.277736 17 C 6.213526 3.612656 3.610177 2.753660 3.643828 18 C 2.536444 6.246525 9.936689 4.327787 5.673011 19 C 6.521834 2.337723 2.341901 4.861447 4.316170 20 C 7.363723 4.107708 2.351667 4.142935 4.603386 21 C 5.810779 3.370403 5.781584 4.225917 1.342661 22 C 1.716613 5.994362 10.117536 5.054031 5.814367 23 C 7.468282 3.589690 1.338743 4.991843 4.858815 24 C 3.983085 7.625203 11.091286 5.126802 6.668578 25 C 7.006041 4.983883 6.182804 4.081635 2.085677 26 C 4.704223 8.717173 12.396079 6.497986 7.813954 27 C 4.970670 8.035739 11.017152 4.839293 6.748208 28 C 6.078992 9.989655 13.496758 7.423106 8.851882 29 C 6.288887 9.399161 12.237393 6.018522 7.923911 30 C 6.759235 10.295590 13.424645 7.217018 8.900493 31 C 8.193564 11.693746 14.689950 8.454172 10.159320 32 H 2.793045 2.401401 6.053960 3.302403 4.046920 33 H 3.273051 3.866161 7.412159 2.532090 2.078994 34 H 3.201817 2.278616 6.433677 3.348218 2.061010 35 H 4.394163 4.992201 6.928208 2.493330 5.182811 36 H 4.823969 3.995764 5.445698 3.096317 5.134610 37 H 3.898054 4.705841 7.069247 3.826658 5.915919 38 H 5.159449 4.537558 6.335176 0.973319 2.545537 39 H 6.413132 4.488340 4.495940 2.344111 3.920992 40 H 6.937517 2.580946 2.606816 5.831340 4.982288 41 H 8.317340 5.190557 2.588443 4.773348 5.437266 42 H 5.663043 2.947773 5.835452 4.871911 2.129292 43 H 2.453567 6.799076 11.075762 6.086071 6.610920 44 H 7.964257 5.983786 6.602460 4.685628 3.126261 45 H 4.431680 8.693540 12.633892 6.992625 8.051874 46 H 4.896165 7.407389 10.088237 3.903969 6.071257 47 H 6.783162 10.854173 14.494496 8.465425 9.768469 48 H 7.114327 9.875687 12.356801 6.181855 8.234861 6 7 8 9 10 6 N 0.000000 7 N 5.212091 0.000000 8 N 7.032570 2.254814 0.000000 9 N 7.611745 10.911800 12.995928 0.000000 10 C 3.206474 2.970241 4.412261 10.354764 0.000000 11 C 2.485787 4.469587 5.834693 10.038860 1.555997 12 C 3.569738 2.425880 3.601390 10.417732 1.547634 13 C 4.644307 3.297066 4.152915 11.783477 1.531778 14 C 2.988684 5.398566 6.898132 10.051506 2.545147 15 C 1.294749 4.942930 6.468697 8.866099 2.533105 16 C 5.509364 4.078741 4.235965 12.894610 2.562437 17 C 5.449877 3.632770 4.539876 12.152338 2.550116 18 C 1.380113 6.082267 7.829498 6.863215 4.398394 19 C 6.835763 4.971802 4.698965 14.187440 3.855052 20 C 6.786999 4.601481 4.976345 13.505064 3.841221 21 C 6.082122 2.198691 1.321003 12.465434 3.526730 22 C 2.314747 6.482544 7.927586 7.765667 4.756243 23 C 7.360142 5.165666 5.030609 14.438604 4.321718 24 C 2.458449 6.848598 8.758730 5.388413 5.515457 25 C 6.518663 1.322225 1.354963 12.059999 4.072531 26 C 3.738018 8.048937 9.870766 4.831503 6.806517 27 C 2.836391 6.658781 8.752326 4.834542 5.568388 28 C 4.875067 8.933316 10.844014 3.508623 7.908359 29 C 4.220661 7.699865 9.833655 3.510803 6.867571 30 C 5.067737 8.777131 10.826949 2.596134 7.934652 31 C 6.472094 9.932607 12.007671 1.157674 9.263640 32 H 3.327949 4.937284 5.916340 10.937774 2.141639 33 H 3.006812 2.718379 4.206231 9.437970 2.157384 34 H 3.968753 3.301610 3.915500 11.020787 2.200228 35 H 2.738810 5.326815 7.091069 9.249859 2.805833 36 H 4.026981 5.484567 6.791621 11.007408 2.764859 37 H 3.217838 6.406399 7.851392 10.085500 3.493747 38 H 3.786485 2.055897 4.156771 9.704245 1.936181 39 H 5.210833 3.594025 4.926239 11.438454 2.719752 40 H 7.578226 5.772096 5.174963 15.036602 4.716178 41 H 7.525490 5.220696 5.626773 13.909500 4.717080 42 H 6.379020 3.225955 2.153001 13.021654 3.915771 43 H 3.357013 7.311833 8.652312 7.729769 5.766797 44 H 7.255041 2.101721 2.149502 12.309223 4.911051 45 H 4.091165 8.448599 10.111794 5.636387 7.096142 46 H 2.459739 5.888845 8.046205 5.656262 4.778646 47 H 5.841210 9.893406 11.741455 3.485127 8.892306 48 H 4.856252 7.842115 10.039984 3.488463 7.199179 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899693 3.067918 0.000000 15 C 1.507002 2.880426 3.858198 2.488045 0.000000 16 C 3.171036 3.063779 1.393136 3.862205 4.489366 17 C 3.541657 3.664613 1.395375 3.579302 4.885267 18 C 3.669506 4.401277 5.874583 4.267442 2.215917 19 C 4.442842 4.372987 2.449217 4.875434 5.823858 20 C 4.716277 4.820086 2.436296 4.643596 6.140057 21 C 4.798672 2.529244 3.432140 6.006232 5.384727 22 C 3.914215 4.489187 6.154698 4.777212 2.434980 23 C 5.055178 5.077906 2.789943 5.175286 6.508498 24 C 4.935918 5.541390 7.011355 5.306253 3.583361 25 C 5.598214 3.471737 4.012781 6.513964 6.175296 26 C 6.157342 6.691162 8.309994 6.564051 4.720323 27 C 5.214343 5.781868 7.010268 5.352308 4.120687 28 C 7.350056 7.825151 9.412485 7.635521 5.970009 29 C 6.577122 7.060950 8.282983 6.618043 5.506426 30 C 7.530214 7.986183 9.400728 7.658918 6.298235 31 C 8.913868 9.322387 10.708505 8.970413 7.718613 32 H 1.095456 2.815525 2.635171 2.162194 2.118054 33 H 2.857971 1.092922 3.454302 4.178194 2.633794 34 H 2.720575 1.090066 2.898673 4.204964 3.016088 35 H 2.157289 4.159179 3.523924 1.090369 2.728185 36 H 2.170189 4.240187 2.699544 1.092437 3.442273 37 H 2.162968 4.697369 4.014534 1.092069 2.724489 38 H 3.225055 2.442229 2.695907 3.756325 3.746043 39 H 3.721825 3.918863 2.131423 3.557606 4.902531 40 H 5.163573 5.044021 3.425808 5.672607 6.474486 41 H 5.596004 5.740927 3.423491 5.335053 6.995185 42 H 4.941372 2.862584 3.749773 6.234484 5.516276 43 H 4.949680 5.347236 7.150628 5.826804 3.494813 44 H 6.458228 4.454670 4.800728 7.240622 7.035140 45 H 6.334879 6.869343 8.579250 6.860094 4.840868 46 H 4.563499 5.166356 6.154518 4.605566 3.714929 47 H 8.289800 8.737333 10.402414 8.606052 6.867340 48 H 7.047276 7.494625 8.532594 6.957190 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624503 6.766035 0.000000 19 C 1.383675 2.788895 7.982455 0.000000 20 C 2.755009 1.391782 8.104569 2.427062 0.000000 21 C 3.395001 4.195778 6.843996 4.125563 4.816369 22 C 6.639125 7.242901 1.368139 7.993681 8.514689 23 C 2.362893 2.386764 8.612706 1.386834 1.385518 24 C 7.898985 7.743047 1.474997 9.247826 9.114474 25 C 4.527879 4.169448 7.365587 5.127950 4.803228 26 C 9.115101 9.104234 2.508725 10.477574 10.471200 27 C 8.082029 7.508629 2.482251 9.381034 8.882717 28 C 10.308592 10.096301 3.779177 11.663057 11.475369 29 C 9.404198 8.678858 3.761690 10.685189 10.040859 30 C 10.438456 9.906813 4.267104 11.757759 11.281208 31 C 11.791788 11.131921 5.705547 13.095921 12.495393 32 H 2.764037 3.830445 4.316201 3.979237 4.793507 33 H 4.121997 4.472106 3.631347 5.449171 5.724155 34 H 2.942704 4.213785 4.647502 4.232413 5.214401 35 H 4.574256 3.785114 4.058070 5.594670 4.950650 36 H 3.413002 2.945404 5.332024 4.188524 3.798602 37 H 4.592689 4.580770 4.295313 5.549317 5.534439 38 H 3.968450 2.870981 4.904327 5.021776 4.184558 39 H 3.353083 1.083707 6.545758 3.872542 2.150235 40 H 2.153772 3.871439 8.645610 1.082586 3.412066 41 H 3.837989 2.167713 8.870530 3.398951 1.083164 42 H 3.325126 4.699125 7.065739 3.990017 5.210873 43 H 7.553104 8.277444 2.212196 8.898648 9.537222 44 H 5.402736 4.690364 8.109713 5.875023 5.208149 45 H 9.241001 9.497525 2.735845 10.605854 10.838482 46 H 7.309070 6.540168 2.667731 8.563878 7.903996 47 H 11.246870 11.131152 4.656917 12.609899 12.508651 48 H 9.742245 8.761506 4.632128 10.968177 10.089495 21 22 23 24 25 21 C 0.000000 22 C 6.814949 0.000000 23 C 4.762574 8.816466 0.000000 24 C 7.899787 2.538230 9.763687 0.000000 25 C 2.088677 7.687394 5.226551 8.133838 0.000000 26 C 8.985699 3.027863 11.067654 1.400670 9.300700 27 C 8.054487 3.765407 9.706145 1.400365 7.938591 28 C 10.054998 4.409330 12.168898 2.421336 10.166353 29 C 9.229886 4.947530 10.940316 2.420661 8.932771 30 C 10.165254 5.206668 12.111591 2.792280 9.999123 31 C 11.423967 6.621074 13.388482 4.230739 11.113153 32 H 4.774812 4.233514 4.826051 5.696569 5.926748 33 H 3.249322 3.803030 6.104451 4.653421 3.886812 34 H 2.645641 4.415187 5.193460 5.933240 4.133566 35 H 6.317834 4.859045 5.719959 4.845715 6.504865 36 H 5.992195 5.799838 4.320000 6.366740 6.458024 37 H 6.879300 4.684961 5.937882 5.334002 7.534761 38 H 3.772069 5.613381 5.072863 5.600852 3.255325 39 H 4.693305 7.213767 3.374147 7.351689 4.260231 40 H 4.573021 8.508054 2.162197 9.974862 5.821377 41 H 5.656995 9.384800 2.140186 9.782858 5.324230 42 H 1.081181 6.834411 4.883708 8.236798 3.149606 43 H 7.532348 1.079745 9.785383 2.942391 8.471217 44 H 3.132567 8.540029 5.761050 8.749146 1.080316 45 H 9.138185 2.733518 11.313527 2.160887 9.675671 46 H 7.405370 4.024585 8.792390 2.144888 7.173678 47 H 10.932667 5.075906 13.164981 3.406415 11.105807 48 H 9.554788 5.889504 11.091886 3.405840 9.030759 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455755 2.456698 1.438460 32 H 6.808251 6.144748 8.076382 7.523533 8.388896 33 H 5.760553 4.917335 6.853073 6.159165 7.024138 34 H 6.967840 6.392410 8.195922 7.711583 8.523368 35 H 6.165418 4.640091 7.103096 5.822201 6.956069 36 H 7.644261 6.331807 8.697793 7.565008 8.663233 37 H 6.465347 5.532958 7.557277 6.772992 7.691394 38 H 6.941331 5.232711 7.797635 6.318364 7.526683 39 H 8.742565 6.938332 9.626686 8.016579 9.304312 40 H 11.146364 10.215056 12.380313 11.546040 12.563420 41 H 11.163767 9.421714 12.094736 10.501251 11.793749 42 H 9.252983 8.554267 10.402799 9.785109 10.644308 43 H 2.922146 4.302850 4.253103 5.302080 5.281323 44 H 9.922118 8.409694 10.686310 9.293839 10.398656 45 H 1.084806 3.403080 2.134940 3.873627 3.386910 46 H 3.392898 1.083779 3.874592 2.151058 3.396833 47 H 2.150349 3.875052 1.084174 3.406602 2.154887 48 H 3.873176 2.150996 3.406486 1.084252 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.798001 0.000000 33 H 8.348002 3.339773 0.000000 34 H 9.900804 2.572289 1.783363 0.000000 35 H 8.204518 3.061781 4.242439 4.689391 0.000000 36 H 9.946403 2.508470 4.738238 4.531352 1.778361 37 H 9.003911 2.491294 4.902247 4.834522 1.775070 38 H 8.704667 4.038028 2.551191 3.500761 3.436618 39 H 10.460713 4.280396 4.511962 4.671552 3.440665 40 H 13.928074 4.518452 6.127561 4.698516 6.484053 41 H 12.944141 5.765773 6.580105 6.222919 5.499947 42 H 11.950229 4.682649 3.642104 2.538439 6.704351 43 H 6.624256 5.171124 4.619750 5.177166 5.921562 44 H 11.423684 6.866503 4.775611 5.185166 7.119671 45 H 4.588549 6.831606 5.976410 6.978701 6.622266 46 H 4.604823 5.577391 4.405905 5.887706 3.797059 47 H 2.671640 8.955051 7.753299 9.039992 8.118671 48 H 2.672689 8.057893 6.640447 8.249515 6.050801 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948296 4.792824 0.000000 39 H 3.058447 4.609621 2.411453 0.000000 40 H 5.016302 6.225312 5.995529 4.955060 0.000000 41 H 4.446380 6.218225 4.747169 2.505787 4.295410 42 H 6.217137 6.996861 4.581949 5.353542 4.200191 43 H 6.845612 5.663540 6.590855 8.268713 9.346232 44 H 7.142198 8.295285 3.773999 4.624604 6.596677 45 H 7.947746 6.665627 7.467818 9.247844 11.186724 46 H 5.509486 4.938445 4.305832 5.913612 9.449581 47 H 9.680443 8.464386 8.834305 10.687407 13.290120 48 H 7.817245 7.195568 6.406270 7.993935 11.885741 41 42 43 44 45 41 H 0.000000 42 H 6.137075 0.000000 43 H 10.426393 7.483078 0.000000 44 H 5.531175 4.165459 9.327028 0.000000 45 H 11.601987 9.283017 2.275984 10.376402 0.000000 46 H 8.397933 7.972564 4.767841 7.614014 4.292869 47 H 13.148690 11.233775 4.712737 11.635819 2.464322 48 H 10.445820 10.201368 6.321587 9.276473 4.957805 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488986 4.298036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891399 0.0619913 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179958702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 -0.000002 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1660 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2293 2155. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000317 -0.000002741 -0.000001608 2 9 -0.000000049 -0.000002361 -0.000001206 3 9 0.000000251 0.000001270 -0.000001058 4 8 0.000000291 0.000001587 0.000000886 5 7 0.000000377 -0.000000597 0.000002670 6 7 0.000000462 0.000000240 -0.000001688 7 7 -0.000000511 0.000000372 0.000003272 8 7 -0.000000356 -0.000001325 0.000004461 9 7 0.000000324 0.000002683 0.000000941 10 6 -0.000000313 0.000000072 -0.000000632 11 6 0.000000079 -0.000000429 -0.000001712 12 6 0.000000038 -0.000001537 0.000001231 13 6 0.000000270 0.000000477 -0.000000279 14 6 0.000000420 0.000001064 -0.000002731 15 6 -0.000000499 -0.000001526 -0.000001216 16 6 -0.000000253 -0.000000908 -0.000001027 17 6 0.000000204 0.000001781 0.000000330 18 6 0.000000296 -0.000001273 -0.000001048 19 6 0.000000625 -0.000000573 -0.000000587 20 6 0.000000073 0.000002151 -0.000000343 21 6 -0.000000895 -0.000002070 0.000003028 22 6 -0.000000307 -0.000002528 -0.000001221 23 6 -0.000000355 0.000000769 -0.000001434 24 6 -0.000000172 -0.000000104 -0.000000691 25 6 -0.000000027 0.000000106 0.000003740 26 6 -0.000000437 -0.000001221 -0.000000367 27 6 -0.000000046 0.000000954 0.000000747 28 6 0.000000722 -0.000000019 -0.000000498 29 6 0.000000116 0.000002124 0.000000311 30 6 -0.000000097 0.000001116 0.000000521 31 6 -0.000000319 0.000001853 0.000001365 32 1 0.000000131 -0.000001198 -0.000002272 33 1 -0.000000118 -0.000001484 0.000001372 34 1 0.000000063 -0.000002531 0.000000445 35 1 0.000000075 0.000001858 -0.000002236 36 1 0.000000203 0.000001483 -0.000003017 37 1 0.000000227 0.000000555 -0.000003826 38 1 -0.000000222 0.000001385 0.000001417 39 1 -0.000000064 0.000002719 -0.000000007 40 1 -0.000000102 -0.000001543 -0.000001599 41 1 0.000000046 0.000003296 -0.000000344 42 1 0.000000007 -0.000003150 0.000002291 43 1 -0.000000157 -0.000003593 -0.000001151 44 1 -0.000000186 0.000000976 0.000005079 45 1 -0.000000008 -0.000002193 -0.000001174 46 1 -0.000000141 0.000001798 0.000000162 47 1 -0.000000072 -0.000000876 -0.000000376 48 1 0.000000088 0.000003091 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005079 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000179 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 DE= 4.18D-11 DEPred=-4.93D-11 R=-8.49D-01 Trust test=-8.49D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00246 0.00282 0.00391 0.00577 0.00730 Eigenvalues --- 0.00874 0.01054 0.01333 0.01411 0.01497 Eigenvalues --- 0.01601 0.01813 0.01877 0.02093 0.02107 Eigenvalues --- 0.02148 0.02154 0.02177 0.02187 0.02195 Eigenvalues --- 0.02199 0.02209 0.02214 0.02218 0.02237 Eigenvalues --- 0.02249 0.02270 0.02276 0.02281 0.02304 Eigenvalues --- 0.02454 0.02491 0.02520 0.02777 0.03883 Eigenvalues --- 0.04278 0.04879 0.05105 0.05252 0.05544 Eigenvalues --- 0.05650 0.05749 0.05920 0.06691 0.06810 Eigenvalues --- 0.07406 0.08234 0.08245 0.09293 0.12604 Eigenvalues --- 0.14675 0.15370 0.15920 0.15987 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16031 0.16068 0.16190 0.16630 0.16933 Eigenvalues --- 0.17655 0.19265 0.20980 0.21995 0.22216 Eigenvalues --- 0.22567 0.22941 0.23455 0.24020 0.24109 Eigenvalues --- 0.24256 0.24512 0.24914 0.24985 0.25034 Eigenvalues --- 0.25194 0.25530 0.25986 0.26115 0.27396 Eigenvalues --- 0.28342 0.28491 0.29384 0.30169 0.31618 Eigenvalues --- 0.32211 0.33240 0.33606 0.34055 0.34481 Eigenvalues --- 0.34540 0.34575 0.34583 0.34911 0.35202 Eigenvalues --- 0.35441 0.35479 0.35517 0.35585 0.35611 Eigenvalues --- 0.35683 0.35769 0.35902 0.36143 0.36305 Eigenvalues --- 0.37072 0.39757 0.40456 0.41966 0.42633 Eigenvalues --- 0.43024 0.43797 0.44539 0.45822 0.46313 Eigenvalues --- 0.46606 0.46765 0.47396 0.47468 0.47662 Eigenvalues --- 0.48096 0.49504 0.49850 0.50811 0.52698 Eigenvalues --- 0.53078 0.53638 0.55311 0.56659 0.61161 Eigenvalues --- 0.64312 0.67133 1.30238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.56940569D-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: 0.49318 0.50682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 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-0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02370 -0.00000 0.00000 -0.00000 -0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11825 0.00000 0.00000 -0.00000 0.00000 -3.11825 D105 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D106 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D107 -0.00728 0.00000 -0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.658229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571585 2.611222 2 9 0 -3.549518 -0.897100 1.751090 3 9 0 -6.947298 -0.978540 -1.464750 4 8 0 -0.786413 0.288410 -1.238380 5 7 0 -2.180508 2.002264 0.773450 6 7 0 1.563251 -1.046935 0.241373 7 7 0 -1.974225 2.736703 -0.338748 8 7 0 -3.798839 3.473478 0.762221 9 7 0 8.678212 0.816174 -1.719439 10 6 0 -1.504053 -0.188483 -0.127715 11 6 0 -0.870766 -1.550163 0.279591 12 6 0 -1.369826 0.828208 1.031377 13 6 0 -2.977509 -0.400407 -0.488769 14 6 0 -0.778393 -2.495484 -0.920774 15 6 0 0.492168 -1.365276 0.895450 16 6 0 -3.933657 -0.749677 0.462347 17 6 0 -3.426580 -0.254452 -1.801820 18 6 0 2.659909 -0.941229 1.072564 19 6 0 -5.271457 -0.949371 0.170856 20 6 0 -4.760814 -0.446819 -2.148048 21 6 0 -3.278453 2.444701 1.407096 22 6 0 2.403261 -1.186824 2.393783 23 6 0 -5.659422 -0.790793 -1.151130 24 6 0 3.963364 -0.574834 0.487437 25 6 0 -2.968104 3.607887 -0.299730 26 6 0 5.148926 -0.668256 1.227430 27 6 0 4.018616 -0.122998 -0.836879 28 6 0 6.363549 -0.309431 0.665050 29 6 0 5.229462 0.236764 -1.409378 30 6 0 6.405812 0.145891 -0.657915 31 6 0 7.664659 0.517267 -1.246601 32 1 0 -1.528614 -1.982808 1.041219 33 1 0 -0.322132 1.130792 1.103901 34 1 0 -1.694215 0.405400 1.982296 35 1 0 -0.109024 -2.071994 -1.670111 36 1 0 -1.764329 -2.646655 -1.366304 37 1 0 -0.385604 -3.463940 -0.603872 38 1 0 -1.010269 1.228945 -1.350772 39 1 0 -2.700467 0.008051 -2.562262 40 1 0 -5.980412 -1.215585 0.944487 41 1 0 -5.107687 -0.334492 -3.168002 42 1 0 -3.645415 1.993889 2.318720 43 1 0 3.080927 -1.154955 3.233785 44 1 0 -3.090112 4.364755 -1.060879 45 1 0 5.128735 -1.036635 2.247573 46 1 0 3.098607 -0.057347 -1.405958 47 1 0 7.280463 -0.384658 1.238671 48 1 0 5.271281 0.588965 -2.433978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541229 4.239943 6.293880 0.000000 5 N 4.970469 3.352056 6.051200 2.988019 0.000000 6 N 2.561595 5.333114 8.680149 3.081191 4.857618 7 N 5.886869 4.478113 6.308912 2.866073 1.348681 8 N 7.036586 4.487981 5.890048 4.818898 2.187143 9 N 9.348773 12.825649 15.730303 9.491526 11.204156 10 C 3.804051 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125303 6.347734 2.385730 3.818254 12 C 3.567261 2.871539 6.372064 2.404901 1.449875 13 C 4.983479 2.364501 4.128681 2.416048 2.828645 14 C 3.955733 4.168072 6.375925 2.801965 5.006601 15 C 1.746457 4.157708 7.814459 2.987085 4.300977 16 C 5.213299 1.352832 3.584427 3.724949 3.277726 17 C 6.213518 3.612655 3.610177 2.753661 3.643827 18 C 2.536444 6.246545 9.936689 4.327772 5.673029 19 C 6.521845 2.337722 2.341901 4.861448 4.316160 20 C 7.363721 4.107708 2.351667 4.142937 4.603383 21 C 5.810743 3.370377 5.781566 4.225919 1.342661 22 C 1.716613 5.994379 10.117541 5.054003 5.814354 23 C 7.468289 3.589690 1.338743 4.991845 4.858808 24 C 3.983085 7.625226 11.091283 5.126794 6.668613 25 C 7.006005 4.983855 6.182764 4.081638 2.085677 26 C 4.704224 8.717197 12.396079 6.497975 7.813987 27 C 4.970668 8.035762 11.017143 4.839293 6.748262 28 C 6.078993 9.989681 13.496755 7.423100 8.851926 29 C 6.288886 9.399186 12.237382 6.018526 7.923975 30 C 6.759235 10.295617 13.424637 7.217018 8.900552 31 C 8.193564 11.693774 14.689940 8.454174 10.159387 32 H 2.793050 2.401402 6.053972 3.302404 4.046908 33 H 3.273010 3.866163 7.412157 2.532083 2.078995 34 H 3.201784 2.278621 6.433686 3.348216 2.061011 35 H 4.394172 4.992193 6.928189 2.493342 5.182819 36 H 4.823979 3.995746 5.445684 3.096335 5.134608 37 H 3.898076 4.705833 7.069240 3.826667 5.915917 38 H 5.159421 4.537554 6.335164 0.973319 2.545545 39 H 6.413119 4.488339 4.495939 2.344114 3.920997 40 H 6.937535 2.580947 2.606814 5.831341 4.982276 41 H 8.317337 5.190557 2.588443 4.773349 5.437264 42 H 5.663007 2.947748 5.835444 4.871911 2.129291 43 H 2.453566 6.799094 11.075769 6.086039 6.610898 44 H 7.964221 5.983756 6.602409 4.685629 3.126261 45 H 4.431681 8.693563 12.633895 6.992610 8.051893 46 H 4.896162 7.407409 10.088225 3.903974 6.071316 47 H 6.783164 10.854201 14.494495 8.465417 9.768511 48 H 7.114326 9.875712 12.356786 6.181864 8.234936 6 7 8 9 10 6 N 0.000000 7 N 5.212120 0.000000 8 N 7.032598 2.254814 0.000000 9 N 7.611743 10.911882 12.996027 0.000000 10 C 3.206481 2.970238 4.412254 10.354779 0.000000 11 C 2.485787 4.469586 5.834683 10.038857 1.555997 12 C 3.569763 2.425880 3.601390 10.417782 1.547634 13 C 4.644309 3.297051 4.152896 11.783482 1.531778 14 C 2.988674 5.398570 6.898121 10.051483 2.545149 15 C 1.294749 4.942932 6.468697 8.866097 2.533103 16 C 5.509372 4.078722 4.235934 12.894623 2.562437 17 C 5.449870 3.632757 4.539862 12.152326 2.550116 18 C 1.380113 6.082285 7.829520 6.863215 4.398395 19 C 6.835768 4.971779 4.698927 14.187446 3.855052 20 C 6.786992 4.601463 4.976323 13.505046 3.841220 21 C 6.082148 2.198692 1.321003 12.465518 3.526725 22 C 2.314747 6.482530 7.927577 7.765668 4.756232 23 C 7.360141 5.165643 5.030575 14.438597 4.321718 24 C 2.458449 6.848637 8.758775 5.388413 5.515463 25 C 6.518691 1.322225 1.354963 12.060096 4.072524 26 C 3.738018 8.048972 9.870810 4.831503 6.806522 27 C 2.836390 6.658842 8.752392 4.834541 5.568400 28 C 4.875067 8.933366 10.844076 3.508624 7.908367 29 C 4.220659 7.699938 9.833737 3.510802 6.867585 30 C 5.067736 8.777198 10.827028 2.596134 7.934663 31 C 6.472092 9.932683 12.007762 1.157675 9.263654 32 H 3.327948 4.937274 5.916319 10.937771 2.141638 33 H 3.006846 2.718382 4.206235 9.438031 2.157383 34 H 3.968774 3.301610 3.915499 11.020835 2.200228 35 H 2.738800 5.326826 7.091068 9.249836 2.805835 36 H 4.026973 5.484567 6.791604 11.007386 2.764861 37 H 3.217823 6.406402 7.851379 10.085465 3.493748 38 H 3.786497 2.055903 4.156776 9.704276 1.936180 39 H 5.210821 3.594021 4.926235 11.438433 2.719753 40 H 7.578236 5.772072 5.174920 15.036616 4.716179 41 H 7.525478 5.220680 5.626755 13.909471 4.717080 42 H 6.379042 3.225955 2.153001 13.021733 3.915765 43 H 3.357013 7.311810 8.652295 7.729772 5.766783 44 H 7.255070 2.101720 2.149503 12.309329 4.911044 45 H 4.091164 8.448621 10.111824 5.636388 7.096142 46 H 2.459737 5.888912 8.046272 5.656262 4.778660 47 H 5.841210 9.893453 11.741515 3.485127 8.892313 48 H 4.856250 7.842202 10.040079 3.488462 7.199197 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862196 4.489373 17 C 3.541656 3.664614 1.395375 3.579297 4.885262 18 C 3.669505 4.401291 5.874583 4.267438 2.215917 19 C 4.442844 4.372987 2.449217 4.875423 5.823864 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798663 2.529243 3.432129 6.006222 5.384727 22 C 3.914215 4.489175 6.154693 4.777217 2.434979 23 C 5.055179 5.077907 2.789943 5.175276 6.508501 24 C 4.935917 5.541418 7.011356 5.306243 3.583361 25 C 5.598207 3.471736 4.012760 6.513959 6.175297 26 C 6.157341 6.691186 8.309996 6.564042 4.720323 27 C 5.214342 5.781909 7.010271 5.352291 4.120686 28 C 7.350054 7.825183 9.412488 7.635509 5.970009 29 C 6.577119 7.060997 8.282987 6.618023 5.506425 30 C 7.530212 7.986226 9.400732 7.658900 6.298234 31 C 8.913866 9.322434 10.708509 8.970393 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118054 33 H 2.857973 1.092922 3.454301 4.178201 2.633798 34 H 2.720570 1.090066 2.898678 4.204958 3.016090 35 H 2.157289 4.159186 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162968 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442233 2.695899 3.756333 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163576 5.044021 3.425809 5.672596 6.474497 41 H 5.596004 5.740929 3.423491 5.335046 6.995179 42 H 4.941359 2.862581 3.749766 6.234469 5.516274 43 H 4.949679 5.347217 7.150622 5.826811 3.494813 44 H 6.458221 4.454670 4.800704 7.240619 7.035141 45 H 6.334877 6.869357 8.579251 6.860089 4.840867 46 H 4.563496 5.166401 6.154520 4.605545 3.714927 47 H 8.289799 8.737363 10.402417 8.606041 6.867340 48 H 7.047274 7.494680 8.532598 6.957167 6.143621 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766025 0.000000 19 C 1.383675 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394980 4.195772 6.844017 4.125540 4.816360 22 C 6.639132 7.242890 1.368139 7.993691 8.514682 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898996 7.743037 1.474997 9.247834 9.114464 25 C 4.527848 4.169428 7.365607 5.127912 4.803200 26 C 9.115114 9.104224 2.508726 10.477584 10.471191 27 C 8.082039 7.508617 2.482249 9.381038 8.882703 28 C 10.308605 10.096291 3.779178 11.663066 11.475358 29 C 9.404210 8.678846 3.761689 10.685193 10.040843 30 C 10.438469 9.906802 4.267104 11.757766 11.281194 31 C 11.791801 11.131910 5.705547 13.095928 12.495377 32 H 2.764044 3.830452 4.316201 3.979246 4.793517 33 H 4.121997 4.472104 3.631366 5.449172 5.724153 34 H 2.942711 4.213791 4.647517 4.232421 5.214408 35 H 4.574245 3.785100 4.058065 5.594654 4.950633 36 H 3.412986 2.945402 5.332019 4.188506 3.798595 37 H 4.592682 4.580767 4.295306 5.549308 5.534434 38 H 3.968443 2.870970 4.904326 5.021766 4.184545 39 H 3.353083 1.083707 6.545741 3.872542 2.150235 40 H 2.153773 3.871438 8.645625 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325110 4.699125 7.065757 3.990002 5.210872 43 H 7.553112 8.277431 2.212196 8.898658 9.537215 44 H 5.402702 4.690339 8.109734 5.874979 5.208112 45 H 9.241013 9.497516 2.735846 10.605865 10.838475 46 H 7.309078 6.540155 2.667729 8.563879 7.903979 47 H 11.246884 11.131142 4.656918 12.609910 12.508640 48 H 9.742256 8.761494 4.632127 10.968180 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762558 8.816469 0.000000 24 C 7.899827 2.538230 9.763686 0.000000 25 C 2.088677 7.687382 5.226515 8.133882 0.000000 26 C 8.985738 3.027865 11.067654 1.400670 9.300742 27 C 8.054546 3.765405 9.706139 1.400365 7.938658 28 C 10.055052 4.409332 12.168897 2.421337 10.166412 29 C 9.229957 4.947529 10.940309 2.420661 8.932854 30 C 10.165322 5.206669 12.111586 2.792280 9.999201 31 C 11.424045 6.621075 13.388476 4.230739 11.113242 32 H 4.774792 4.233517 4.826062 5.696568 5.926732 33 H 3.249325 3.803014 6.104451 4.653458 3.886817 34 H 2.645640 4.415179 5.193468 5.933267 4.133565 35 H 6.317833 4.859048 5.719942 4.845704 6.504870 36 H 5.992180 5.799842 4.319986 6.366731 6.458014 37 H 6.879287 4.684972 5.937876 5.333986 7.534755 38 H 3.772075 5.613361 5.072852 5.600862 3.255329 39 H 4.693307 7.213748 3.374146 7.351671 4.260223 40 H 4.572995 8.508071 2.162196 9.974876 5.821336 41 H 5.656989 9.384789 2.140186 9.782840 5.324204 42 H 1.081181 6.834403 4.883701 8.236835 3.149606 43 H 7.532331 1.079745 9.785387 2.942391 8.471196 44 H 3.132567 8.540016 5.761005 8.749191 1.080316 45 H 9.138211 2.733521 11.313530 2.160886 9.675699 46 H 7.405431 4.024582 8.792381 2.144887 7.173749 47 H 10.932719 5.075909 13.164981 3.406415 11.105865 48 H 9.554870 5.889503 11.091876 3.405839 9.030857 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808250 6.144746 8.076381 7.523531 8.388893 33 H 5.760583 4.917389 6.853114 6.159225 7.024191 34 H 6.967865 6.392448 8.195954 7.711627 8.523408 35 H 6.165409 4.640072 7.103084 5.822180 6.956051 36 H 7.644253 6.331791 8.697781 7.564989 8.663216 37 H 6.465333 5.532931 7.557258 6.772961 7.691366 38 H 6.941339 5.232736 7.797649 6.318394 7.526707 39 H 8.742548 6.938314 9.626668 8.016560 9.304292 40 H 11.146381 10.215066 12.380330 11.546050 12.563433 41 H 11.163751 9.421691 12.094716 10.501225 11.793725 42 H 9.253020 8.554320 10.402849 9.785174 10.644370 43 H 2.922150 4.302849 4.253107 5.302079 5.281325 44 H 9.922163 8.409763 10.686372 9.293926 10.398739 45 H 1.084806 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348061 3.339766 0.000000 34 H 9.900849 2.572273 1.783362 0.000000 35 H 8.204498 3.061781 4.242452 4.689392 0.000000 36 H 9.946383 2.508470 4.738243 4.531344 1.778361 37 H 9.003879 2.491294 4.902252 4.834513 1.775070 38 H 8.704695 4.038027 2.551193 3.500764 3.436629 39 H 10.460694 4.280402 4.511960 4.671557 3.440654 40 H 13.928087 4.518462 6.127563 4.698525 6.484039 41 H 12.944114 5.765783 6.580102 6.222926 5.499929 42 H 11.950302 4.682625 3.642105 2.538437 6.704345 43 H 6.624257 5.171127 4.619724 5.177152 5.921566 44 H 11.423781 6.866488 4.775615 5.185165 7.119676 45 H 4.588548 6.831605 5.976427 6.978716 6.622261 46 H 4.604824 5.577388 4.405965 5.887745 3.797036 47 H 2.671638 8.955049 7.753336 9.040023 8.118660 48 H 2.672688 8.057890 6.640515 8.249564 6.050776 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058453 4.609621 2.411444 0.000000 40 H 5.016281 6.225303 5.995520 4.955059 0.000000 41 H 4.446376 6.218221 4.747156 2.505786 4.295409 42 H 6.217116 6.996842 4.581954 5.353547 4.200173 43 H 6.845618 5.663555 6.590829 8.268692 9.346252 44 H 7.142188 8.295280 3.774001 4.624591 6.596629 45 H 7.947741 6.665619 7.467819 9.247827 11.186743 46 H 5.509468 4.938415 4.305864 5.913593 9.449588 47 H 9.680433 8.464368 8.834318 10.687389 13.290139 48 H 7.817223 7.195531 6.406308 7.993916 11.885749 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426381 7.483063 0.000000 44 H 5.531139 4.165460 9.327007 0.000000 45 H 11.601974 9.283041 2.275990 10.376431 0.000000 46 H 8.397909 7.972618 4.767837 7.614087 4.292868 47 H 13.148671 11.233824 4.712743 11.635879 2.464324 48 H 10.445791 10.201442 6.321586 9.276577 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891415 0.0619909 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186711879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2336 1759. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000202 -0.000002998 -0.000001708 2 9 -0.000000004 -0.000002319 -0.000001091 3 9 0.000000164 0.000001205 -0.000001105 4 8 -0.000000013 0.000001362 0.000000565 5 7 0.000000257 -0.000000935 0.000002487 6 7 0.000000056 -0.000000145 -0.000001187 7 7 -0.000000411 0.000000215 0.000003304 8 7 -0.000000258 -0.000001147 0.000004102 9 7 0.000000042 0.000002684 0.000001219 10 6 -0.000000038 0.000000067 -0.000000367 11 6 0.000000185 -0.000000501 -0.000001730 12 6 -0.000000243 -0.000001278 0.000001078 13 6 0.000000136 0.000000345 -0.000000243 14 6 0.000000267 0.000001024 -0.000002703 15 6 -0.000000112 -0.000001104 -0.000001446 16 6 -0.000000101 -0.000000926 -0.000000846 17 6 0.000000083 0.000001811 -0.000000125 18 6 0.000000157 -0.000000983 -0.000000853 19 6 0.000000320 -0.000000569 -0.000000898 20 6 0.000000056 0.000002133 -0.000000473 21 6 -0.000000513 -0.000001924 0.000002954 22 6 -0.000000031 -0.000002692 -0.000001256 23 6 -0.000000112 0.000000888 -0.000001123 24 6 0.000000003 -0.000000315 -0.000000503 25 6 -0.000000183 0.000000137 0.000004143 26 6 -0.000000096 -0.000001083 -0.000000491 27 6 0.000000048 0.000001141 0.000000160 28 6 0.000000169 -0.000000285 -0.000000163 29 6 0.000000005 0.000002049 0.000000414 30 6 -0.000000079 0.000001192 0.000000448 31 6 -0.000000040 0.000001938 0.000000920 32 1 0.000000080 -0.000001325 -0.000002243 33 1 -0.000000116 -0.000001353 0.000001396 34 1 -0.000000040 -0.000002470 0.000000595 35 1 0.000000155 0.000001921 -0.000002303 36 1 0.000000190 0.000001451 -0.000003020 37 1 0.000000239 0.000000659 -0.000003908 38 1 -0.000000100 0.000001439 0.000001501 39 1 0.000000018 0.000002749 0.000000032 40 1 -0.000000004 -0.000001546 -0.000001473 41 1 0.000000081 0.000003294 -0.000000351 42 1 -0.000000126 -0.000003076 0.000002450 43 1 -0.000000036 -0.000003612 -0.000001143 44 1 -0.000000265 0.000000961 0.000005154 45 1 0.000000022 -0.000002208 -0.000001041 46 1 -0.000000014 0.000001845 0.000000142 47 1 -0.000000027 -0.000000900 -0.000000231 48 1 0.000000030 0.000003179 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001478 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 0.000000053 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 20 DE= -3.55D-11 DEPred=-5.66D-11 R= 6.27D-01 Trust test= 6.27D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00227 0.00289 0.00385 0.00621 0.00724 Eigenvalues --- 0.00885 0.01044 0.01325 0.01368 0.01490 Eigenvalues --- 0.01590 0.01806 0.01882 0.02092 0.02104 Eigenvalues --- 0.02149 0.02154 0.02180 0.02186 0.02189 Eigenvalues --- 0.02199 0.02210 0.02212 0.02217 0.02237 Eigenvalues --- 0.02250 0.02269 0.02274 0.02281 0.02301 Eigenvalues --- 0.02470 0.02495 0.02519 0.02787 0.03878 Eigenvalues --- 0.04260 0.04875 0.05141 0.05271 0.05546 Eigenvalues --- 0.05648 0.05747 0.05911 0.06741 0.06952 Eigenvalues --- 0.07415 0.08215 0.08373 0.09265 0.12618 Eigenvalues --- 0.14681 0.15414 0.15920 0.15987 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16031 0.16057 0.16185 0.16379 0.16944 Eigenvalues --- 0.17572 0.19364 0.20870 0.21997 0.22229 Eigenvalues --- 0.22590 0.22926 0.23452 0.24024 0.24087 Eigenvalues --- 0.24260 0.24558 0.24897 0.24988 0.25036 Eigenvalues --- 0.25193 0.25474 0.25956 0.26129 0.27470 Eigenvalues --- 0.28477 0.28494 0.29375 0.30388 0.31612 Eigenvalues --- 0.32287 0.33120 0.33554 0.34060 0.34482 Eigenvalues --- 0.34554 0.34574 0.34593 0.34885 0.35205 Eigenvalues --- 0.35447 0.35480 0.35518 0.35585 0.35600 Eigenvalues --- 0.35651 0.35715 0.35902 0.36113 0.36265 Eigenvalues --- 0.37023 0.39764 0.40469 0.41963 0.42592 Eigenvalues --- 0.43025 0.43877 0.44556 0.45831 0.46317 Eigenvalues --- 0.46615 0.46745 0.47385 0.47475 0.47653 Eigenvalues --- 0.48058 0.49470 0.49676 0.50314 0.52564 Eigenvalues --- 0.52957 0.53637 0.55006 0.56653 0.61228 Eigenvalues --- 0.63984 0.65806 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.76992076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26963514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02904 -0.00000 0.00000 0.00001 0.00001 3.02905 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 0.00000 0.00000 0.00001 0.00001 -1.02209 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-0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-1.018886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744509 -1.571627 2.611210 2 9 0 -3.549512 -0.897088 1.751094 3 9 0 -6.947311 -0.978514 -1.464725 4 8 0 -0.786415 0.288389 -1.238397 5 7 0 -2.180484 2.002259 0.773439 6 7 0 1.563245 -1.046947 0.241368 7 7 0 -1.974207 2.736691 -0.338765 8 7 0 -3.798794 3.473496 0.762229 9 7 0 8.678196 0.816233 -1.719414 10 6 0 -1.504052 -0.188496 -0.127725 11 6 0 -0.870771 -1.550180 0.279580 12 6 0 -1.369809 0.828197 1.031363 13 6 0 -2.977511 -0.400411 -0.488770 14 6 0 -0.778402 -2.495500 -0.920785 15 6 0 0.492163 -1.365299 0.895441 16 6 0 -3.933657 -0.749668 0.462353 17 6 0 -3.426589 -0.254459 -1.801819 18 6 0 2.659902 -0.941245 1.072561 19 6 0 -5.271460 -0.949352 0.170870 20 6 0 -4.760826 -0.446817 -2.148038 21 6 0 -3.278412 2.444713 1.407099 22 6 0 2.403255 -1.186858 2.393777 23 6 0 -5.659432 -0.790777 -1.151114 24 6 0 3.963356 -0.574836 0.487439 25 6 0 -2.968074 3.607888 -0.299735 26 6 0 5.148914 -0.668229 1.227442 27 6 0 4.018610 -0.123015 -0.836882 28 6 0 6.363534 -0.309389 0.665068 29 6 0 5.229454 0.236761 -1.409375 30 6 0 6.405800 0.145918 -0.657903 31 6 0 7.664645 0.517311 -1.246582 32 1 0 -1.528622 -1.982822 1.041208 33 1 0 -0.322113 1.130772 1.103879 34 1 0 -1.694195 0.405393 1.982285 35 1 0 -0.109028 -2.072015 -1.670120 36 1 0 -1.764338 -2.646663 -1.366318 37 1 0 -0.385621 -3.463959 -0.603883 38 1 0 -1.010267 1.228924 -1.350791 39 1 0 -2.700478 0.008034 -2.562267 40 1 0 -5.980414 -1.215555 0.944507 41 1 0 -5.107704 -0.334492 -3.167991 42 1 0 -3.645368 1.993910 2.318731 43 1 0 3.080919 -1.154998 3.233780 44 1 0 -3.090082 4.364755 -1.060886 45 1 0 5.128721 -1.036594 2.247591 46 1 0 3.098605 -0.057386 -1.405968 47 1 0 7.280445 -0.384592 1.238697 48 1 0 5.271275 0.588952 -2.433980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725201 4.679013 0.000000 4 O 4.541240 4.239943 6.293879 0.000000 5 N 4.970477 3.352053 6.051201 2.988020 0.000000 6 N 2.561594 5.333105 8.680150 3.081189 4.857598 7 N 5.886881 4.478107 6.308907 2.866073 1.348681 8 N 7.036590 4.487984 5.890067 4.818905 2.187143 9 N 9.348774 12.825628 15.730304 9.491515 11.204102 10 C 3.804056 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125305 6.347735 2.385729 3.818254 12 C 3.567269 2.871538 6.372064 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828647 14 C 3.955729 4.168082 6.375936 2.801960 5.006602 15 C 1.746457 4.157703 7.814459 2.987091 4.300973 16 C 5.213294 1.352832 3.584427 3.724949 3.277726 17 C 6.213519 3.612655 3.610177 2.753661 3.643832 18 C 2.536444 6.246533 9.936688 4.327774 5.673008 19 C 6.521838 2.337722 2.341901 4.861447 4.316159 20 C 7.363719 4.107708 2.351667 4.142936 4.603387 21 C 5.810746 3.370380 5.781582 4.225925 1.342661 22 C 1.716613 5.994367 10.117536 5.054012 5.814346 23 C 7.468284 3.589690 1.338743 4.991844 4.858810 24 C 3.983085 7.625211 11.091283 5.126791 6.668581 25 C 7.006015 4.983853 6.182769 4.081642 2.085677 26 C 4.704224 8.717178 12.396077 6.497970 7.813942 27 C 4.970669 8.035750 11.017146 4.839290 6.748236 28 C 6.078993 9.989661 13.496754 7.423092 8.851876 29 C 6.288887 9.399171 12.237384 6.018520 7.923941 30 C 6.759236 10.295599 13.424638 7.217009 8.900506 31 C 8.193565 11.693755 14.689941 8.454164 10.159336 32 H 2.793048 2.401406 6.053968 3.302403 4.046911 33 H 3.273024 3.866162 7.412158 2.532083 2.078995 34 H 3.201785 2.278620 6.433686 3.348216 2.061011 35 H 4.394167 4.992203 6.928207 2.493339 5.182819 36 H 4.823976 3.995762 5.445697 3.096324 5.134609 37 H 3.898069 4.705842 7.069247 3.826664 5.915918 38 H 5.159436 4.537553 6.335161 0.973319 2.545547 39 H 6.413122 4.488339 4.495939 2.344114 3.921003 40 H 6.937526 2.580947 2.606814 5.831341 4.982274 41 H 8.317335 5.190557 2.588443 4.773348 5.437269 42 H 5.663004 2.947757 5.835468 4.871917 2.129291 43 H 2.453565 6.799080 11.075762 6.086050 6.610893 44 H 7.964233 5.983753 6.602411 4.685633 3.126261 45 H 4.431681 8.693543 12.633892 6.992605 8.051846 46 H 4.896163 7.407401 10.088229 3.903974 6.071304 47 H 6.783163 10.854178 14.494492 8.465408 9.768454 48 H 7.114327 9.875700 12.356790 6.181858 8.234906 6 7 8 9 10 6 N 0.000000 7 N 5.212105 0.000000 8 N 7.032579 2.254814 0.000000 9 N 7.611744 10.911831 12.995956 0.000000 10 C 3.206474 2.970236 4.412261 10.354764 0.000000 11 C 2.485787 4.469584 5.834688 10.038858 1.555997 12 C 3.569742 2.425881 3.601390 10.417741 1.547634 13 C 4.644306 3.297048 4.152910 11.783472 1.531778 14 C 2.988681 5.398567 6.898132 10.051499 2.545149 15 C 1.294750 4.942931 6.468694 8.866098 2.533103 16 C 5.509368 4.078716 4.235944 12.894611 2.562437 17 C 5.449871 3.632756 4.539882 12.152324 2.550116 18 C 1.380113 6.082271 7.829495 6.863215 4.398390 19 C 6.835765 4.971772 4.698940 14.187438 3.855052 20 C 6.786995 4.601460 4.976346 13.505048 3.841220 21 C 6.082127 2.198691 1.321003 12.465453 3.526731 22 C 2.314747 6.482531 7.927563 7.765669 4.756233 23 C 7.360142 5.165638 5.030594 14.438595 4.321718 24 C 2.458449 6.848612 8.758737 5.388413 5.515454 25 C 6.518676 1.322225 1.354963 12.060034 4.072528 26 C 3.738020 8.048934 9.870754 4.831503 6.806510 27 C 2.836387 6.658821 8.752363 4.834542 5.568392 28 C 4.875068 8.933321 10.844011 3.508624 7.908353 29 C 4.220658 7.699909 9.833696 3.510802 6.867574 30 C 5.067737 8.777157 10.826970 2.596134 7.934650 31 C 6.472093 9.932636 12.007697 1.157675 9.263639 32 H 3.327949 4.937274 5.916326 10.937773 2.141638 33 H 3.006819 2.718385 4.206233 9.437981 2.157383 34 H 3.968753 3.301610 3.915499 11.020792 2.200228 35 H 2.738804 5.326824 7.091078 9.249850 2.805836 36 H 4.026978 5.484561 6.791618 11.007399 2.764859 37 H 3.217837 6.406400 7.851388 10.085497 3.493748 38 H 3.786492 2.055903 4.156782 9.704252 1.936180 39 H 5.210824 3.594023 4.926256 11.438436 2.719752 40 H 7.578233 5.772064 5.174929 15.036605 4.716179 41 H 7.525482 5.220679 5.626779 13.909478 4.717080 42 H 6.379020 3.225955 2.153001 13.021665 3.915773 43 H 3.357013 7.311814 8.652281 7.729773 5.766784 44 H 7.255056 2.101720 2.149503 12.309267 4.911046 45 H 4.091168 8.448580 10.111762 5.636388 7.096131 46 H 2.459732 5.888906 8.046261 5.656262 4.778655 47 H 5.841212 9.893402 11.741440 3.485127 8.892298 48 H 4.856248 7.842176 10.040045 3.488462 7.199187 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899693 3.067918 0.000000 15 C 1.507002 2.880423 3.858197 2.488045 0.000000 16 C 3.171040 3.063779 1.393136 3.862206 4.489370 17 C 3.541655 3.664616 1.395375 3.579299 4.885263 18 C 3.669506 4.401271 5.874579 4.267443 2.215917 19 C 4.442846 4.372987 2.449217 4.875434 5.823862 20 C 4.716277 4.820088 2.436296 4.643593 6.140055 21 C 4.798667 2.529243 3.432141 6.006231 5.384721 22 C 3.914215 4.489168 6.154691 4.777217 2.434979 23 C 5.055180 5.077908 2.789943 5.175286 6.508500 24 C 4.935918 5.541389 7.011351 5.306252 3.583361 25 C 5.598210 3.471737 4.012765 6.513964 6.175296 26 C 6.157344 6.691150 8.309988 6.564060 4.720325 27 C 5.214340 5.781886 7.010267 5.352294 4.120685 28 C 7.350057 7.825143 9.412479 7.635527 5.970010 29 C 6.577118 7.060968 8.282981 6.618029 5.506424 30 C 7.530213 7.986189 9.400724 7.658913 6.298235 31 C 8.913867 9.322394 10.708501 8.970408 7.718613 32 H 1.095456 2.815519 2.635173 2.162194 2.118054 33 H 2.857971 1.092922 3.454301 4.178196 2.633793 34 H 2.720569 1.090066 2.898678 4.204959 3.016080 35 H 2.157289 4.159183 3.523924 1.090369 2.728183 36 H 2.170188 4.240186 2.699542 1.092437 3.442273 37 H 2.162967 4.697367 4.014533 1.092069 2.724491 38 H 3.225056 2.442234 2.695897 3.756329 3.746045 39 H 3.721821 3.918868 2.131423 3.557601 4.902524 40 H 5.163579 5.044021 3.425809 5.672609 6.474494 41 H 5.596003 5.740930 3.423491 5.335049 6.995181 42 H 4.941366 2.862582 3.749782 6.234482 5.516267 43 H 4.949679 5.347212 7.150619 5.826810 3.494812 44 H 6.458223 4.454670 4.800708 7.240622 7.035142 45 H 6.334883 6.869319 8.579243 6.860111 4.840871 46 H 4.563491 5.166387 6.154519 4.605539 3.714925 47 H 8.289803 8.737319 10.402407 8.606063 6.867343 48 H 7.047271 7.494654 8.532594 6.957169 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624505 6.766026 0.000000 19 C 1.383674 2.788894 7.982457 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394990 4.195789 6.843990 4.125552 4.816379 22 C 6.639125 7.242891 1.368139 7.993683 8.514682 23 C 2.362893 2.386764 8.612705 1.386834 1.385518 24 C 7.898987 7.743037 1.474997 9.247827 9.114465 25 C 4.527850 4.169439 7.365590 5.127914 4.803209 26 C 9.115102 9.104223 2.508726 10.477575 10.471191 27 C 8.082032 7.508619 2.482250 9.381034 8.882707 28 C 10.308592 10.096290 3.779178 11.663056 11.475358 29 C 9.404201 8.678847 3.761689 10.685188 10.040847 30 C 10.438458 9.906801 4.267104 11.757759 11.281196 31 C 11.791789 11.131909 5.705547 13.095919 12.495379 32 H 2.764043 3.830446 4.316202 3.979244 4.793511 33 H 4.121997 4.472105 3.631342 5.449171 5.724154 34 H 2.942711 4.213792 4.647493 4.232421 5.214410 35 H 4.574257 3.785110 4.058068 5.594669 4.950646 36 H 3.413000 2.945400 5.332024 4.188522 3.798599 37 H 4.592689 4.580767 4.295319 5.549316 5.534436 38 H 3.968441 2.870969 4.904326 5.021764 4.184544 39 H 3.353083 1.083707 6.545745 3.872542 2.150235 40 H 2.153773 3.871438 8.645617 1.082586 3.412065 41 H 3.837989 2.167713 8.870521 3.398951 1.083164 42 H 3.325127 4.699145 7.065727 3.990022 5.210895 43 H 7.553103 8.277432 2.212196 8.898648 9.537214 44 H 5.402702 4.690347 8.109720 5.874978 5.208120 45 H 9.241001 9.497515 2.735846 10.605855 10.838475 46 H 7.309075 6.540160 2.667729 8.563878 7.903985 47 H 11.246870 11.131139 4.656918 12.609899 12.508640 48 H 9.742249 8.761496 4.632127 10.968177 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814924 0.000000 23 C 4.762573 8.816464 0.000000 24 C 7.899788 2.538230 9.763684 0.000000 25 C 2.088677 7.687378 5.226520 8.133852 0.000000 26 C 8.985684 3.027864 11.067650 1.400670 9.300696 27 C 8.054515 3.765408 9.706139 1.400365 7.938634 28 C 10.054990 4.409331 12.168893 2.421337 10.166357 29 C 9.229917 4.947531 10.940309 2.420661 8.932819 30 C 10.165267 5.206670 12.111584 2.792280 9.999151 31 C 11.423984 6.621075 13.388474 4.230740 11.113186 32 H 4.774799 4.233516 4.826057 5.696570 5.926735 33 H 3.249322 3.803009 6.104451 4.653422 3.886817 34 H 2.645640 4.415165 5.193469 5.933236 4.133565 35 H 6.317840 4.859046 5.719958 4.845711 6.504875 36 H 5.992193 5.799842 4.319998 6.366738 6.458018 37 H 6.879295 4.684974 5.937882 5.334006 7.534759 38 H 3.772080 5.613370 5.072849 5.600854 3.255333 39 H 4.693324 7.213753 3.374146 7.351675 4.260236 40 H 4.573004 8.508061 2.162196 9.974867 5.821335 41 H 5.657008 9.384791 2.140186 9.782845 5.324216 42 H 1.081181 6.834380 4.883724 8.236793 3.149606 43 H 7.532315 1.079745 9.785381 2.942392 8.471194 44 H 3.132568 8.540015 5.761008 8.749163 1.080316 45 H 9.138152 2.733517 11.313526 2.160887 9.675648 46 H 7.405417 4.024585 8.792384 2.144887 7.173742 47 H 10.932648 5.075907 13.164976 3.406415 11.105801 48 H 9.554836 5.889506 11.091878 3.405839 9.030828 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144745 8.076385 7.523530 8.388895 33 H 5.760539 4.917358 6.853065 6.159188 7.024146 34 H 6.967825 6.392422 8.195912 7.711596 8.523370 35 H 6.165423 4.640074 7.103099 5.822184 6.956062 36 H 7.644269 6.331792 8.697798 7.564993 8.663227 37 H 6.465365 5.532942 7.557291 6.772977 7.691393 38 H 6.941325 5.232728 7.797631 6.318381 7.526689 39 H 8.742550 6.938319 9.626670 8.016564 9.304295 40 H 11.146369 10.215061 12.380318 11.546043 12.563423 41 H 11.163755 9.421698 12.094721 10.501233 11.793732 42 H 9.252961 8.554287 10.402784 9.785132 10.644313 43 H 2.922146 4.302853 4.253105 5.302083 5.281326 44 H 9.922118 8.409742 10.686319 9.293894 10.398690 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.798000 0.000000 33 H 8.348012 3.339770 0.000000 34 H 9.900808 2.572278 1.783362 0.000000 35 H 8.204510 3.061781 4.242443 4.689389 0.000000 36 H 9.946396 2.508471 4.738239 4.531348 1.778361 37 H 9.003908 2.491293 4.902249 4.834513 1.775070 38 H 8.704674 4.038027 2.551195 3.500765 3.436626 39 H 10.460696 4.280395 4.511961 4.671559 3.440660 40 H 13.928077 4.518461 6.127563 4.698524 6.484055 41 H 12.944122 5.765776 6.580104 6.222928 5.499942 42 H 11.950238 4.682635 3.642100 2.538436 6.704355 43 H 6.624259 5.171125 4.619724 5.177139 5.921564 44 H 11.423724 6.866490 4.775616 5.185165 7.119681 45 H 4.588548 6.831613 5.976382 6.978674 6.622279 46 H 4.604824 5.577383 4.405946 5.887729 3.797027 47 H 2.671638 8.955055 7.753283 9.039976 8.118678 48 H 2.672689 8.057888 6.640482 8.249537 6.050776 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948296 4.792829 0.000000 39 H 3.058442 4.609616 2.411444 0.000000 40 H 5.016301 6.225314 5.995517 4.955059 0.000000 41 H 4.446376 6.218222 4.747155 2.505786 4.295409 42 H 6.217136 6.996853 4.581959 5.353566 4.200190 43 H 6.845617 5.663555 6.590840 8.268697 9.346239 44 H 7.142190 8.295283 3.774005 4.624604 6.596626 45 H 7.947762 6.665657 7.467804 9.247829 11.186730 46 H 5.509459 4.938412 4.305864 5.913600 9.449585 47 H 9.680453 8.464407 8.834297 10.687391 13.290125 48 H 7.817222 7.195542 6.406297 7.993921 11.885744 41 42 43 44 45 41 H 0.000000 42 H 6.137101 0.000000 43 H 10.426382 7.483039 0.000000 44 H 5.531149 4.165460 9.327008 0.000000 45 H 11.601977 9.282976 2.275980 10.376383 0.000000 46 H 8.397917 7.972601 4.767843 7.614083 4.292868 47 H 13.148675 11.233750 4.712738 11.635816 2.464323 48 H 10.445800 10.201406 6.321591 9.276550 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891407 0.0619911 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191393029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3445 3141. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000003043 -0.000001560 2 9 0.000000021 -0.000002364 -0.000000976 3 9 0.000000165 0.000001172 -0.000001132 4 8 -0.000000039 0.000001468 0.000000639 5 7 -0.000000123 -0.000000998 0.000002584 6 7 0.000000191 -0.000000229 -0.000001233 7 7 -0.000000073 0.000000389 0.000003395 8 7 -0.000000592 -0.000001686 0.000004250 9 7 0.000000037 0.000002563 0.000001178 10 6 -0.000000115 0.000000137 -0.000000388 11 6 0.000000126 -0.000000556 -0.000001732 12 6 -0.000000168 -0.000001384 0.000001032 13 6 0.000000097 0.000000353 -0.000000237 14 6 0.000000225 0.000001063 -0.000002730 15 6 -0.000000171 -0.000000904 -0.000001446 16 6 0.000000029 -0.000000789 -0.000001133 17 6 0.000000145 0.000001833 0.000000006 18 6 0.000000289 -0.000001119 -0.000000875 19 6 0.000000239 -0.000000626 -0.000000925 20 6 0.000000138 0.000002159 -0.000000503 21 6 -0.000000423 -0.000001698 0.000002987 22 6 -0.000000187 -0.000002480 -0.000001312 23 6 -0.000000150 0.000000846 -0.000000970 24 6 -0.000000012 -0.000000291 -0.000000515 25 6 0.000000029 0.000000173 0.000004015 26 6 -0.000000298 -0.000001092 -0.000000557 27 6 0.000000017 0.000001137 0.000000345 28 6 0.000000205 -0.000000384 -0.000000030 29 6 -0.000000256 0.000002087 0.000000317 30 6 -0.000000214 0.000001132 0.000000564 31 6 0.000000300 0.000002119 0.000000785 32 1 0.000000126 -0.000001343 -0.000002224 33 1 -0.000000122 -0.000001359 0.000001399 34 1 -0.000000007 -0.000002423 0.000000519 35 1 0.000000143 0.000001894 -0.000002300 36 1 0.000000232 0.000001440 -0.000003017 37 1 0.000000254 0.000000610 -0.000003906 38 1 -0.000000089 0.000001409 0.000001514 39 1 -0.000000036 0.000002781 0.000000045 40 1 0.000000012 -0.000001573 -0.000001475 41 1 0.000000064 0.000003300 -0.000000385 42 1 -0.000000079 -0.000003027 0.000002267 43 1 -0.000000051 -0.000003609 -0.000001163 44 1 -0.000000300 0.000001023 0.000005109 45 1 0.000000059 -0.000002258 -0.000001032 46 1 0.000000005 0.000001892 0.000000138 47 1 0.000000038 -0.000000961 -0.000000240 48 1 0.000000069 0.000003214 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000119 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 21 DE= -1.18D-11 DEPred=-1.02D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00277 0.00362 0.00381 0.00579 0.00719 Eigenvalues --- 0.00874 0.01047 0.01303 0.01387 0.01493 Eigenvalues --- 0.01589 0.01814 0.01891 0.02093 0.02114 Eigenvalues --- 0.02149 0.02155 0.02178 0.02187 0.02195 Eigenvalues --- 0.02201 0.02211 0.02213 0.02218 0.02237 Eigenvalues --- 0.02251 0.02270 0.02275 0.02281 0.02301 Eigenvalues --- 0.02487 0.02511 0.02519 0.02785 0.03895 Eigenvalues --- 0.04280 0.04880 0.05147 0.05282 0.05547 Eigenvalues --- 0.05648 0.05747 0.05916 0.06656 0.06794 Eigenvalues --- 0.07412 0.08241 0.08300 0.09259 0.12618 Eigenvalues --- 0.14687 0.15392 0.15912 0.15988 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16034 0.16063 0.16174 0.16302 0.16940 Eigenvalues --- 0.17667 0.19264 0.20865 0.21991 0.22233 Eigenvalues --- 0.22593 0.22900 0.23451 0.24029 0.24100 Eigenvalues --- 0.24319 0.24572 0.24899 0.24980 0.25010 Eigenvalues --- 0.25189 0.25476 0.25939 0.26141 0.27384 Eigenvalues --- 0.28403 0.28458 0.29369 0.30263 0.31594 Eigenvalues --- 0.32340 0.33080 0.33627 0.34051 0.34483 Eigenvalues --- 0.34557 0.34574 0.34594 0.34880 0.35203 Eigenvalues --- 0.35449 0.35480 0.35518 0.35563 0.35597 Eigenvalues --- 0.35623 0.35705 0.35911 0.36101 0.36267 Eigenvalues --- 0.37021 0.39786 0.40467 0.41987 0.42587 Eigenvalues --- 0.43026 0.43851 0.44490 0.45844 0.46166 Eigenvalues --- 0.46606 0.46718 0.47372 0.47482 0.47665 Eigenvalues --- 0.48049 0.49175 0.49557 0.50164 0.52452 Eigenvalues --- 0.52906 0.53664 0.54994 0.56667 0.61217 Eigenvalues --- 0.63949 0.65672 1.29756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.02975897D-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= 2.77465397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.853408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744526 -1.571544 2.611235 2 9 0 -3.549528 -0.897118 1.751082 3 9 0 -6.947280 -0.978566 -1.464787 4 8 0 -0.786408 0.288441 -1.238356 5 7 0 -2.180540 2.002270 0.773469 6 7 0 1.563258 -1.046916 0.241381 7 7 0 -1.974248 2.736722 -0.338720 8 7 0 -3.798905 3.473448 0.762211 9 7 0 8.678232 0.816098 -1.719474 10 6 0 -1.504054 -0.188464 -0.127699 11 6 0 -0.870758 -1.550141 0.279606 12 6 0 -1.369847 0.828223 1.031398 13 6 0 -2.977505 -0.400400 -0.488767 14 6 0 -0.778382 -2.495463 -0.920757 15 6 0 0.492175 -1.365246 0.895463 16 6 0 -3.933657 -0.749688 0.462337 17 6 0 -3.426567 -0.254438 -1.801821 18 6 0 2.659919 -0.941209 1.072569 19 6 0 -5.271453 -0.949394 0.170833 20 6 0 -4.760796 -0.446816 -2.148061 21 6 0 -3.278510 2.444678 1.407092 22 6 0 2.403273 -1.186792 2.393790 23 6 0 -5.659409 -0.790808 -1.151154 24 6 0 3.963376 -0.574831 0.487434 25 6 0 -2.968147 3.607883 -0.299718 26 6 0 5.148941 -0.668272 1.227419 27 6 0 4.018626 -0.122995 -0.836882 28 6 0 6.363566 -0.309467 0.665031 29 6 0 5.229473 0.236749 -1.409389 30 6 0 6.405827 0.145856 -0.657934 31 6 0 7.664677 0.517210 -1.246629 32 1 0 -1.528604 -1.982789 1.041236 33 1 0 -0.322158 1.130818 1.103933 34 1 0 -1.694240 0.405407 1.982313 35 1 0 -0.109018 -2.071970 -1.670097 36 1 0 -1.764318 -2.646640 -1.366285 37 1 0 -0.385586 -3.463915 -0.603855 38 1 0 -1.010272 1.228974 -1.350745 39 1 0 -2.700451 0.008080 -2.562255 40 1 0 -5.980412 -1.215621 0.944455 41 1 0 -5.107661 -0.334482 -3.168018 42 1 0 -3.645483 1.993851 2.318704 43 1 0 3.080941 -1.154921 3.233790 44 1 0 -3.090153 4.364754 -1.060865 45 1 0 5.128751 -1.036653 2.247562 46 1 0 3.098614 -0.057329 -1.405954 47 1 0 7.280483 -0.384710 1.238645 48 1 0 5.271291 0.588950 -2.433989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430983 0.000000 3 F 8.725220 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970467 3.352060 6.051197 2.988019 0.000000 6 N 2.561595 5.333125 8.680147 3.081190 4.857642 7 N 5.886860 4.478122 6.308918 2.866076 1.348681 8 N 7.036590 4.487973 5.890010 4.818888 2.187143 9 N 9.348774 12.825677 15.730300 9.491539 11.204227 10 C 3.804049 2.866352 5.660457 1.405707 2.463545 11 C 2.836564 3.125298 6.347734 2.385730 3.818253 12 C 3.567259 2.871543 6.372063 2.404901 1.449875 13 C 4.983483 2.364501 4.128681 2.416048 2.828642 14 C 3.955736 4.168055 6.375912 2.801973 5.006601 15 C 1.746457 4.157715 7.814461 2.987079 4.300984 16 C 5.213311 1.352832 3.584427 3.724949 3.277727 17 C 6.213521 3.612655 3.610177 2.753661 3.643820 18 C 2.536444 6.246564 9.936692 4.327769 5.673057 19 C 6.521858 2.337722 2.341901 4.861448 4.316159 20 C 7.363727 4.107707 2.351667 4.142936 4.603377 21 C 5.810750 3.370369 5.781537 4.225911 1.342661 22 C 1.716613 5.994400 10.117550 5.053995 5.814371 23 C 7.468300 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625248 11.091284 5.126796 6.668656 25 C 7.006001 4.983856 6.182750 4.081632 2.085677 26 C 4.704224 8.717222 12.396082 6.497978 7.814037 27 C 4.970668 8.035781 11.017139 4.839298 6.748307 28 C 6.078993 9.989708 13.496757 7.423106 8.851985 29 C 6.288886 9.399207 12.237376 6.018534 7.924029 30 C 6.759235 10.295642 13.424634 7.217026 8.900612 31 C 8.193565 11.693801 14.689937 8.454185 10.159454 32 H 2.793052 2.401395 6.053980 3.302404 4.046902 33 H 3.273000 3.866167 7.412157 2.532084 2.078995 34 H 3.201790 2.278625 6.433685 3.348216 2.061011 35 H 4.394175 4.992179 6.928169 2.493350 5.182823 36 H 4.823982 3.995721 5.445666 3.096348 5.134604 37 H 3.898080 4.705816 7.069229 3.826673 5.915916 38 H 5.159409 4.537557 6.335164 0.973319 2.545545 39 H 6.413117 4.488339 4.495939 2.344114 3.920989 40 H 6.937552 2.580947 2.606813 5.831342 4.982277 41 H 8.317342 5.190557 2.588443 4.773348 5.437257 42 H 5.663020 2.947728 5.835403 4.871900 2.129291 43 H 2.453566 6.799118 11.075782 6.086031 6.610917 44 H 7.964215 5.983759 6.602397 4.685625 3.126261 45 H 4.431681 8.693589 12.633901 6.992611 8.051941 46 H 4.896161 7.407423 10.088218 3.903978 6.071351 47 H 6.783165 10.854230 14.494498 8.465424 9.768574 48 H 7.114326 9.875732 12.356778 6.181874 8.234990 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611743 10.911948 12.996123 0.000000 10 C 3.206488 2.970240 4.412242 10.354798 0.000000 11 C 2.485786 4.469588 5.834672 10.038856 1.555997 12 C 3.569787 2.425880 3.601388 10.417837 1.547634 13 C 4.644311 3.297055 4.152872 11.783493 1.531778 14 C 2.988667 5.398576 6.898104 10.051464 2.545149 15 C 1.294750 4.942934 6.468701 8.866097 2.533103 16 C 5.509378 4.078729 4.235913 12.894640 2.562437 17 C 5.449867 3.632758 4.539826 12.152324 2.550115 18 C 1.380113 6.082303 7.829554 6.863215 4.398402 19 C 6.835771 4.971786 4.698899 14.187457 3.855052 20 C 6.786989 4.601465 4.976282 13.505040 3.841220 21 C 6.082173 2.198692 1.321003 12.465607 3.526714 22 C 2.314747 6.482535 7.927604 7.765669 4.756236 23 C 7.360141 5.165649 5.030538 14.438597 4.321718 24 C 2.458449 6.848670 8.758828 5.388413 5.515475 25 C 6.518710 1.322225 1.354964 12.060179 4.072519 26 C 3.738016 8.049013 9.870877 4.831504 6.806535 27 C 2.836390 6.658880 8.752444 4.834542 5.568413 28 C 4.875065 8.933416 10.844155 3.508624 7.908382 29 C 4.220659 7.699986 9.833802 3.510803 6.867600 30 C 5.067735 8.777251 10.827106 2.596135 7.934680 31 C 6.472092 9.932744 12.007851 1.157675 9.263672 32 H 3.327948 4.937272 5.916303 10.937768 2.141638 33 H 3.006878 2.718378 4.206241 9.438098 2.157383 34 H 3.968801 3.301610 3.915500 11.020893 2.200228 35 H 2.738794 5.326835 7.091054 9.249818 2.805835 36 H 4.026968 5.484574 6.791577 11.007368 2.764862 37 H 3.217811 6.406407 7.851362 10.085431 3.493748 38 H 3.786502 2.055906 4.156768 9.704305 1.936180 39 H 5.210816 3.594018 4.926201 11.438426 2.719753 40 H 7.578241 5.772080 5.174897 15.036631 4.716179 41 H 7.525472 5.220680 5.626711 13.909456 4.717079 42 H 6.379069 3.225955 2.153001 13.021826 3.915751 43 H 3.357013 7.311815 8.652328 7.729774 5.766787 44 H 7.255085 2.101720 2.149503 12.309412 4.911039 45 H 4.091162 8.448657 10.111890 5.636388 7.096154 46 H 2.459738 5.888942 8.046309 5.656263 4.778670 47 H 5.841208 9.893506 11.741602 3.485127 8.892329 48 H 4.856251 7.842252 10.040144 3.488463 7.199212 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530806 0.000000 14 C 1.530699 3.899696 3.067906 0.000000 15 C 1.507002 2.880436 3.858199 2.488044 0.000000 16 C 3.171035 3.063781 1.393136 3.862181 4.489377 17 C 3.541658 3.664612 1.395375 3.579295 4.885261 18 C 3.669506 4.401318 5.874589 4.267431 2.215917 19 C 4.442842 4.372988 2.449217 4.875406 5.823868 20 C 4.716279 4.820085 2.436296 4.643582 6.140054 21 C 4.798653 2.529242 3.432107 6.006206 5.384734 22 C 3.914215 4.489191 6.154699 4.777214 2.434980 23 C 5.055179 5.077907 2.789944 5.175264 6.508503 24 C 4.935917 5.541455 7.011363 5.306232 3.583361 25 C 5.598203 3.471735 4.012750 6.513954 6.175298 26 C 6.157339 6.691227 8.310005 6.564027 4.720322 27 C 5.214343 5.781948 7.010276 5.352282 4.120687 28 C 7.350052 7.825231 9.412498 7.635491 5.970008 29 C 6.577120 7.061041 8.282994 6.618010 5.506425 30 C 7.530211 7.986274 9.400741 7.658884 6.298234 31 C 8.913865 9.322487 10.708520 8.970375 7.718613 32 H 1.095456 2.815508 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178208 2.633806 34 H 2.720570 1.090066 2.898677 4.204956 3.016102 35 H 2.157289 4.159193 3.523905 1.090369 2.728184 36 H 2.170189 4.240185 2.699529 1.092437 3.442272 37 H 2.162967 4.697369 4.014525 1.092069 2.724488 38 H 3.225057 2.442233 2.695899 3.756340 3.746035 39 H 3.721828 3.918863 2.131423 3.557610 4.902520 40 H 5.163574 5.044023 3.425809 5.672577 6.474502 41 H 5.596006 5.740926 3.423492 5.335042 6.995178 42 H 4.941346 2.862580 3.749737 6.234446 5.516282 43 H 4.949679 5.347233 7.150629 5.826808 3.494813 44 H 6.458217 4.454669 4.800696 7.240614 7.035141 45 H 6.334874 6.869396 8.579260 6.860072 4.840866 46 H 4.563499 5.166433 6.154523 4.605541 3.714928 47 H 8.289797 8.737412 10.402428 8.606022 6.867340 48 H 7.047275 7.494724 8.532605 6.957156 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766024 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394960 4.195744 6.844054 4.125516 4.816329 22 C 6.639146 7.242891 1.368139 7.993705 8.514685 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899008 7.743035 1.474997 9.247843 9.114461 25 C 4.527843 4.169410 7.365632 5.127905 4.803181 26 C 9.115129 9.104224 2.508726 10.477596 10.471189 27 C 8.082049 7.508613 2.482249 9.381044 8.882696 28 C 10.308622 10.096291 3.779178 11.663079 11.475355 29 C 9.404221 8.678842 3.761689 10.685199 10.040835 30 C 10.438483 9.906800 4.267104 11.757776 11.281188 31 C 11.791817 11.131908 5.705547 13.095938 12.495371 32 H 2.764045 3.830461 4.316201 3.979250 4.793526 33 H 4.121999 4.472102 3.631399 5.449172 5.724151 34 H 2.942713 4.213789 4.647549 4.232422 5.214407 35 H 4.574229 3.785090 4.058059 5.594635 4.950618 36 H 3.412964 2.945403 5.332014 4.188482 3.798590 37 H 4.592669 4.580768 4.295294 5.549293 5.534431 38 H 3.968444 2.870969 4.904329 5.021768 4.184545 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645637 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325078 4.699090 7.065800 3.989964 5.210832 43 H 7.553129 8.277433 2.212196 8.898676 9.537220 44 H 5.402699 4.690322 8.109754 5.874974 5.208094 45 H 9.241029 9.497517 2.735845 10.605879 10.838475 46 H 7.309084 6.540149 2.667728 8.563881 7.903970 47 H 11.246902 11.131142 4.656918 12.609925 12.508639 48 H 9.742266 8.761488 4.632127 10.968184 10.089467 21 22 23 24 25 21 C 0.000000 22 C 6.814969 0.000000 23 C 4.762528 8.816478 0.000000 24 C 7.899880 2.538230 9.763688 0.000000 25 C 2.088677 7.687396 5.226501 8.133923 0.000000 26 C 8.985804 3.027867 11.067659 1.400670 9.300794 27 C 8.054598 3.765405 9.706137 1.400365 7.938702 28 C 10.055127 4.409334 12.168901 2.421337 10.166476 29 C 9.230021 4.947529 10.940306 2.420661 8.932910 30 C 10.165397 5.206669 12.111586 2.792279 9.999267 31 C 11.424128 6.621076 13.388476 4.230740 11.113318 32 H 4.774776 4.233517 4.826070 5.696567 5.926724 33 H 3.249331 3.803028 6.104450 4.653505 3.886817 34 H 2.645641 4.415204 5.193468 5.933308 4.133565 35 H 6.317823 4.859046 5.719923 4.845695 6.504866 36 H 5.992155 5.799840 4.319969 6.366722 6.458006 37 H 6.879273 4.684966 5.937866 5.333966 7.534750 38 H 3.772069 5.613355 5.072852 5.600873 3.255325 39 H 4.693280 7.213744 3.374146 7.351665 4.260202 40 H 4.572975 8.508090 2.162196 9.974889 5.821332 41 H 5.656956 9.384789 2.140186 9.782832 5.324182 42 H 1.081181 6.834441 4.883660 8.236893 3.149607 43 H 7.532367 1.079745 9.785399 2.942391 8.471213 44 H 3.132567 8.540026 5.760993 8.749229 1.080316 45 H 9.138276 2.733524 11.313537 2.160886 9.675749 46 H 7.405469 4.024580 8.792376 2.144887 7.173780 47 H 10.932801 5.075911 13.164986 3.406415 11.105934 48 H 9.554932 5.889503 11.091871 3.405840 9.030914 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808247 6.144747 8.076377 7.523530 8.388891 33 H 5.760634 4.917440 6.853171 6.159282 7.024251 34 H 6.967911 6.392488 8.196006 7.711672 8.523459 35 H 6.165396 4.640063 7.103068 5.822167 6.956035 36 H 7.644239 6.331784 8.697765 7.564978 8.663201 37 H 6.465306 5.532914 7.557227 6.772938 7.691337 38 H 6.941353 5.232751 7.797668 6.318415 7.526729 39 H 8.742542 6.938305 9.626661 8.016550 9.304285 40 H 11.146397 10.215075 12.380347 11.546060 12.563447 41 H 11.163744 9.421679 12.094707 10.501210 11.793712 42 H 9.253092 8.554375 10.402931 9.785240 10.644449 43 H 2.922153 4.302847 4.253109 5.302079 5.281326 44 H 9.922212 8.409804 10.686434 9.293981 10.398803 45 H 1.084805 3.403079 2.134941 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875052 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406486 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348125 3.339759 0.000000 34 H 9.900904 2.572264 1.783362 0.000000 35 H 8.204481 3.061781 4.242467 4.689395 0.000000 36 H 9.946366 2.508469 4.738248 4.531337 1.778360 37 H 9.003847 2.491295 4.902259 4.834511 1.775070 38 H 8.704722 4.038027 2.551192 3.500764 3.436637 39 H 10.460686 4.280412 4.511957 4.671555 3.440651 40 H 13.928102 4.518464 6.127565 4.698527 6.484018 41 H 12.944100 5.765794 6.580100 6.222924 5.499915 42 H 11.950389 4.682603 3.642113 2.538437 6.704329 43 H 6.624259 5.171127 4.619737 5.177178 5.921564 44 H 11.423856 6.866481 4.775615 5.185165 7.119673 45 H 4.588549 6.831600 5.976473 6.978761 6.622247 46 H 4.604825 5.577390 4.406008 5.887778 3.797032 47 H 2.671638 8.955045 7.753394 9.040077 8.118642 48 H 2.672689 8.057891 6.640572 8.249609 6.050765 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948318 4.792837 0.000000 39 H 3.058468 4.609629 2.411440 0.000000 40 H 5.016253 6.225285 5.995522 4.955059 0.000000 41 H 4.446376 6.218221 4.747155 2.505785 4.295408 42 H 6.217080 6.996820 4.581946 5.353516 4.200138 43 H 6.845615 5.663549 6.590822 8.268688 9.346275 44 H 7.142183 8.295276 3.773997 4.624570 6.596628 45 H 7.947726 6.665591 7.467830 9.247822 11.186761 46 H 5.509466 4.938405 4.305876 5.913583 9.449592 47 H 9.680414 8.464333 8.834338 10.687384 13.290159 48 H 7.817214 7.195511 6.406332 7.993906 11.885756 41 42 43 44 45 41 H 0.000000 42 H 6.137036 0.000000 43 H 10.426383 7.483109 0.000000 44 H 5.531117 4.165460 9.327019 0.000000 45 H 11.601969 9.283114 2.275996 10.376477 0.000000 46 H 8.397895 7.972657 4.767835 7.614115 4.292868 47 H 13.148662 11.233914 4.712747 11.635947 2.464325 48 H 10.445773 10.201505 6.321585 9.276633 4.957805 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179646605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000057 -0.000002910 -0.000001670 2 9 0.000000004 -0.000002297 -0.000000948 3 9 0.000000127 0.000001206 -0.000001127 4 8 0.000000028 0.000001298 0.000000538 5 7 0.000000272 -0.000000884 0.000002487 6 7 0.000000022 -0.000000110 -0.000001080 7 7 -0.000000429 0.000000248 0.000003221 8 7 0.000000054 -0.000000732 0.000004193 9 7 -0.000000008 0.000002711 0.000001207 10 6 0.000000036 -0.000000197 -0.000000164 11 6 0.000000008 -0.000000194 -0.000001753 12 6 -0.000000112 -0.000001412 0.000001109 13 6 0.000000112 0.000000413 -0.000000446 14 6 0.000000237 0.000001058 -0.000002798 15 6 0.000000212 -0.000001296 -0.000001539 16 6 -0.000000058 -0.000000953 -0.000000708 17 6 -0.000000027 0.000001823 -0.000000291 18 6 -0.000000038 -0.000001079 -0.000000968 19 6 0.000000035 -0.000000591 -0.000001087 20 6 0.000000023 0.000002133 -0.000000412 21 6 -0.000000527 -0.000002181 0.000002797 22 6 0.000000101 -0.000002779 -0.000001228 23 6 0.000000105 0.000000919 -0.000001069 24 6 -0.000000018 -0.000000262 -0.000000501 25 6 -0.000000473 -0.000000046 0.000004104 26 6 -0.000000002 -0.000001118 -0.000000545 27 6 -0.000000022 0.000001197 0.000000124 28 6 0.000000077 -0.000000236 -0.000000185 29 6 0.000000134 0.000001974 0.000000490 30 6 0.000000020 0.000001231 0.000000391 31 6 -0.000000132 0.000001870 0.000001013 32 1 0.000000088 -0.000001369 -0.000002256 33 1 -0.000000163 -0.000001310 0.000001402 34 1 -0.000000064 -0.000002505 0.000000627 35 1 0.000000182 0.000001923 -0.000002289 36 1 0.000000197 0.000001447 -0.000002971 37 1 0.000000290 0.000000679 -0.000003926 38 1 -0.000000055 0.000001492 0.000001506 39 1 0.000000052 0.000002721 0.000000064 40 1 0.000000048 -0.000001549 -0.000001412 41 1 0.000000098 0.000003297 -0.000000315 42 1 -0.000000192 -0.000003027 0.000002501 43 1 -0.000000023 -0.000003516 -0.000001131 44 1 -0.000000275 0.000000974 0.000005190 45 1 0.000000013 -0.000002177 -0.000001008 46 1 0.000000014 0.000001807 0.000000120 47 1 -0.000000025 -0.000000871 -0.000000204 48 1 -0.000000002 0.000003179 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005190 RMS 0.000001477 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 0.000000103 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 22 DE= -1.36D-12 DEPred=-6.85D-11 R= 1.99D-02 Trust test= 1.99D-02 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00202 0.00297 0.00391 0.00615 0.00732 Eigenvalues --- 0.00893 0.01036 0.01332 0.01421 0.01495 Eigenvalues --- 0.01609 0.01811 0.01912 0.02093 0.02112 Eigenvalues --- 0.02149 0.02154 0.02183 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02213 0.02218 0.02237 Eigenvalues --- 0.02252 0.02272 0.02278 0.02282 0.02316 Eigenvalues --- 0.02492 0.02516 0.02635 0.02787 0.03903 Eigenvalues --- 0.04274 0.04877 0.05167 0.05323 0.05546 Eigenvalues --- 0.05648 0.05747 0.05915 0.06786 0.06974 Eigenvalues --- 0.07456 0.08244 0.08333 0.09266 0.12637 Eigenvalues --- 0.14681 0.15458 0.15906 0.15989 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16035 0.16052 0.16181 0.16343 0.16981 Eigenvalues --- 0.17584 0.19422 0.20872 0.21988 0.22258 Eigenvalues --- 0.22603 0.22943 0.23462 0.24030 0.24096 Eigenvalues --- 0.24257 0.24554 0.24896 0.24998 0.25063 Eigenvalues --- 0.25198 0.25472 0.25970 0.26152 0.27473 Eigenvalues --- 0.28407 0.28537 0.29376 0.30350 0.31591 Eigenvalues --- 0.32277 0.33105 0.33656 0.34095 0.34483 Eigenvalues --- 0.34552 0.34574 0.34597 0.34870 0.35207 Eigenvalues --- 0.35449 0.35480 0.35519 0.35577 0.35596 Eigenvalues --- 0.35643 0.35707 0.35910 0.36104 0.36255 Eigenvalues --- 0.37100 0.39830 0.40550 0.41980 0.42583 Eigenvalues --- 0.43028 0.43958 0.44610 0.45829 0.46139 Eigenvalues --- 0.46622 0.46803 0.47383 0.47483 0.47676 Eigenvalues --- 0.48025 0.49383 0.49622 0.50421 0.52539 Eigenvalues --- 0.52914 0.53674 0.55040 0.56654 0.61221 Eigenvalues --- 0.63854 0.65739 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.30712105D-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: 0.57980 0.42020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 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-0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 0.00000 -3.13239 D102 0.02370 0.00000 -0.00000 -0.00000 -0.00000 0.02370 D103 0.00884 0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11825 -0.00000 -0.00000 -0.00000 -0.00000 -3.11825 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13971 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.114503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571563 2.611227 2 9 0 -3.549525 -0.897110 1.751083 3 9 0 -6.947289 -0.978547 -1.464774 4 8 0 -0.786409 0.288426 -1.238367 5 7 0 -2.180523 2.002264 0.773466 6 7 0 1.563254 -1.046930 0.241375 7 7 0 -1.974239 2.736711 -0.338728 8 7 0 -3.798867 3.473464 0.762233 9 7 0 8.678221 0.816135 -1.719458 10 6 0 -1.504054 -0.188474 -0.127707 11 6 0 -0.870763 -1.550155 0.279596 12 6 0 -1.369835 0.828212 1.031390 13 6 0 -2.977506 -0.400403 -0.488770 14 6 0 -0.778388 -2.495474 -0.920770 15 6 0 0.492171 -1.365265 0.895454 16 6 0 -3.933658 -0.749682 0.462339 17 6 0 -3.426572 -0.254443 -1.801822 18 6 0 2.659913 -0.941219 1.072565 19 6 0 -5.271456 -0.949380 0.170840 20 6 0 -4.760803 -0.446813 -2.148058 21 6 0 -3.278476 2.444688 1.407106 22 6 0 2.403265 -1.186806 2.393786 23 6 0 -5.659415 -0.790796 -1.151147 24 6 0 3.963369 -0.574832 0.487435 25 6 0 -2.968127 3.607885 -0.299713 26 6 0 5.148930 -0.668243 1.227431 27 6 0 4.018623 -0.123019 -0.836889 28 6 0 6.363553 -0.309427 0.665047 29 6 0 5.229469 0.236733 -1.409392 30 6 0 6.405818 0.145872 -0.657926 31 6 0 7.664667 0.517237 -1.246616 32 1 0 -1.528610 -1.982802 1.041224 33 1 0 -0.322144 1.130800 1.103920 34 1 0 -1.694226 0.405397 1.982306 35 1 0 -0.109022 -2.071981 -1.670108 36 1 0 -1.764324 -2.646647 -1.366299 37 1 0 -0.385596 -3.463928 -0.603870 38 1 0 -1.010271 1.228960 -1.350757 39 1 0 -2.700456 0.008067 -2.562260 40 1 0 -5.980415 -1.215600 0.944465 41 1 0 -5.107671 -0.334482 -3.168013 42 1 0 -3.645440 1.993868 2.318726 43 1 0 3.080930 -1.154932 3.233787 44 1 0 -3.090136 4.364755 -1.060859 45 1 0 5.128737 -1.036604 2.247581 46 1 0 3.098615 -0.057377 -1.405970 47 1 0 7.280467 -0.384644 1.238670 48 1 0 5.271291 0.588917 -2.433998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541219 4.239943 6.293880 0.000000 5 N 4.970460 3.352055 6.051199 2.988020 0.000000 6 N 2.561595 5.333121 8.680148 3.081189 4.857631 7 N 5.886858 4.478112 6.308909 2.866075 1.348681 8 N 7.036578 4.487975 5.890036 4.818897 2.187143 9 N 9.348774 12.825664 15.730299 9.491530 11.204191 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347734 2.385729 3.818253 12 C 3.567253 2.871540 6.372064 2.404901 1.449875 13 C 4.983479 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168065 6.375919 2.801969 5.006602 15 C 1.746457 4.157713 7.814461 2.987081 4.300980 16 C 5.213304 1.352832 3.584427 3.724949 3.277726 17 C 6.213517 3.612655 3.610177 2.753661 3.643827 18 C 2.536444 6.246556 9.936690 4.327767 5.673039 19 C 6.521851 2.337722 2.341901 4.861448 4.316159 20 C 7.363723 4.107707 2.351667 4.142937 4.603382 21 C 5.810737 3.370372 5.781559 4.225919 1.342661 22 C 1.716613 5.994389 10.117545 5.053994 5.814354 23 C 7.468294 3.589690 1.338742 4.991845 4.858807 24 C 3.983085 7.625238 11.091283 5.126792 6.668632 25 C 7.005996 4.983851 6.182754 4.081638 2.085677 26 C 4.704224 8.717208 12.396079 6.497970 7.813998 27 C 4.970668 8.035775 11.017140 4.839297 6.748295 28 C 6.078993 9.989694 13.496754 7.423097 8.851944 29 C 6.288887 9.399200 12.237378 6.018531 7.924011 30 C 6.759236 10.295631 13.424634 7.217019 8.900581 31 C 8.193565 11.693789 14.689936 8.454177 10.159420 32 H 2.793052 2.401401 6.053977 3.302404 4.046904 33 H 3.272997 3.866165 7.412157 2.532082 2.078995 34 H 3.201778 2.278624 6.433688 3.348216 2.061011 35 H 4.394175 4.992188 6.928179 2.493346 5.182822 36 H 4.823982 3.995735 5.445675 3.096343 5.134607 37 H 3.898083 4.705827 7.069236 3.826669 5.915917 38 H 5.159412 4.537554 6.335161 0.973319 2.545548 39 H 6.413115 4.488340 4.495939 2.344114 3.920997 40 H 6.937544 2.580947 2.606813 5.831342 4.982275 41 H 8.317337 5.190557 2.588443 4.773349 5.437264 42 H 5.663002 2.947740 5.835437 4.871909 2.129291 43 H 2.453565 6.799105 11.075774 6.086029 6.610897 44 H 7.964211 5.983752 6.602397 4.685630 3.126261 45 H 4.431681 8.693573 12.633897 6.992602 8.051895 46 H 4.896162 7.407422 10.088220 3.903982 6.071356 47 H 6.783164 10.854212 14.494494 8.465413 9.768525 48 H 7.114327 9.875727 12.356781 6.181873 8.234981 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611743 10.911917 12.996073 0.000000 10 C 3.206485 2.970238 4.412251 10.354788 0.000000 11 C 2.485787 4.469586 5.834679 10.038856 1.555997 12 C 3.569775 2.425880 3.601389 10.417809 1.547634 13 C 4.644310 3.297050 4.152889 11.783486 1.531778 14 C 2.988670 5.398572 6.898116 10.051473 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533103 16 C 5.509376 4.078720 4.235926 12.894631 2.562437 17 C 5.449867 3.632755 4.539854 12.152322 2.550115 18 C 1.380113 6.082293 7.829532 6.863215 4.398397 19 C 6.835770 4.971776 4.698916 14.187451 3.855052 20 C 6.786990 4.601460 4.976313 13.505040 3.841220 21 C 6.082161 2.198692 1.321003 12.465560 3.526722 22 C 2.314747 6.482527 7.927580 7.765669 4.756231 23 C 7.360141 5.165641 5.030564 14.438595 4.321718 24 C 2.458449 6.848653 8.758797 5.388413 5.515467 25 C 6.518703 1.322225 1.354964 12.060139 4.072522 26 C 3.738018 8.048981 9.870826 4.831504 6.806524 27 C 2.836388 6.658875 8.752430 4.834542 5.568409 28 C 4.875067 8.933382 10.844100 3.508624 7.908371 29 C 4.220658 7.699976 9.833780 3.510803 6.867594 30 C 5.067736 8.777226 10.827065 2.596135 7.934670 31 C 6.472092 9.932716 12.007805 1.157675 9.263662 32 H 3.327948 4.937271 5.916312 10.937770 2.141638 33 H 3.006862 2.718382 4.206237 9.438064 2.157383 34 H 3.968787 3.301610 3.915499 11.020863 2.200229 35 H 2.738796 5.326830 7.091065 9.249826 2.805835 36 H 4.026970 5.484570 6.791596 11.007376 2.764862 37 H 3.217815 6.406404 7.851374 10.085448 3.493748 38 H 3.786501 2.055906 4.156777 9.704290 1.936180 39 H 5.210817 3.594020 4.926229 11.438426 2.719753 40 H 7.578240 5.772069 5.174909 15.036623 4.716180 41 H 7.525474 5.220677 5.626745 13.909459 4.717079 42 H 6.379055 3.225955 2.153002 13.021775 3.915762 43 H 3.357013 7.311805 8.652297 7.729775 5.766781 44 H 7.255080 2.101720 2.149503 12.309374 4.911042 45 H 4.091165 8.448619 10.111829 5.636388 7.096142 46 H 2.459734 5.888954 8.046316 5.656262 4.778671 47 H 5.841211 9.893464 11.741535 3.485127 8.892315 48 H 4.856249 7.842250 10.040133 3.488462 7.199209 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541656 3.664614 1.395375 3.579294 4.885261 18 C 3.669506 4.401301 5.874584 4.267435 2.215917 19 C 4.442844 4.372988 2.449217 4.875415 5.823867 20 C 4.716278 4.820087 2.436296 4.643584 6.140053 21 C 4.798659 2.529243 3.432123 6.006217 5.384729 22 C 3.914215 4.489176 6.154694 4.777218 2.434979 23 C 5.055180 5.077908 2.789943 5.175270 6.508502 24 C 4.935917 5.541434 7.011359 5.306238 3.583361 25 C 5.598205 3.471736 4.012754 6.513958 6.175298 26 C 6.157342 6.691196 8.309997 6.564042 4.720323 27 C 5.214340 5.781936 7.010275 5.352279 4.120686 28 C 7.350055 7.825198 9.412490 7.635505 5.970009 29 C 6.577118 7.061026 8.282991 6.618010 5.506424 30 C 7.530212 7.986249 9.400735 7.658891 6.298234 31 C 8.913866 9.322460 10.708513 8.970384 7.718613 32 H 1.095456 2.815511 2.635179 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178204 2.633801 34 H 2.720569 1.090066 2.898679 4.204957 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697368 4.014528 1.092069 2.724488 38 H 3.225057 2.442235 2.695897 3.756336 3.746038 39 H 3.721824 3.918866 2.131423 3.557605 4.902519 40 H 5.163576 5.044023 3.425809 5.672588 6.474501 41 H 5.596004 5.740928 3.423491 5.335042 6.995178 42 H 4.941354 2.862580 3.749760 6.234461 5.516276 43 H 4.949679 5.347217 7.150622 5.826812 3.494812 44 H 6.458219 4.454669 4.800698 7.240617 7.035142 45 H 6.334879 6.869359 8.579251 6.860093 4.840868 46 H 4.563494 5.166434 6.154525 4.605528 3.714926 47 H 8.289800 8.737375 10.402419 8.606040 6.867341 48 H 7.047272 7.494714 8.532604 6.957151 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766022 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394974 4.195767 6.844030 4.125533 4.816354 22 C 6.639138 7.242888 1.368139 7.993697 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899002 7.743034 1.474997 9.247838 9.114460 25 C 4.527842 4.169421 7.365617 5.127905 4.803191 26 C 9.115119 9.104221 2.508726 10.477589 10.471187 27 C 8.082046 7.508614 2.482249 9.381042 8.882698 28 C 10.308612 10.096287 3.779178 11.663071 11.475353 29 C 9.404217 8.678842 3.761689 10.685197 10.040837 30 C 10.438476 9.906798 4.267104 11.757771 11.281188 31 C 11.791809 11.131906 5.705547 13.095932 12.495371 32 H 2.764046 3.830456 4.316202 3.979249 4.793521 33 H 4.121998 4.472103 3.631378 5.449172 5.724152 34 H 2.942714 4.213792 4.647529 4.232424 5.214410 35 H 4.574237 3.785093 4.058063 5.594645 4.950624 36 H 3.412976 2.945401 5.332018 4.188495 3.798592 37 H 4.592677 4.580766 4.295302 5.549302 5.534432 38 H 3.968442 2.870967 4.904327 5.021764 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837989 2.167713 8.870512 3.398951 1.083164 42 H 3.325102 4.699119 7.065772 3.989994 5.210865 43 H 7.553118 8.277429 2.212196 8.898666 9.537215 44 H 5.402696 4.690331 8.109742 5.874970 5.208102 45 H 9.241018 9.497513 2.735846 10.605870 10.838473 46 H 7.309085 6.540152 2.667728 8.563883 7.903974 47 H 11.246890 11.131138 4.656918 12.609915 12.508636 48 H 9.742264 8.761491 4.632127 10.968184 10.089470 21 22 23 24 25 21 C 0.000000 22 C 6.814944 0.000000 23 C 4.762550 8.816472 0.000000 24 C 7.899849 2.538230 9.763686 0.000000 25 C 2.088677 7.687381 5.226506 8.133901 0.000000 26 C 8.985755 3.027865 11.067654 1.400670 9.300755 27 C 8.054581 3.765406 9.706137 1.400365 7.938694 28 C 10.055075 4.409333 12.168897 2.421337 10.166432 29 C 9.229998 4.947530 10.940307 2.420661 8.932896 30 C 10.165356 5.206670 12.111584 2.792280 9.999235 31 C 11.424084 6.621076 13.388474 4.230740 11.113282 32 H 4.774784 4.233518 4.826066 5.696568 5.926727 33 H 3.249326 3.803012 6.104451 4.653478 3.886818 34 H 2.645640 4.415184 5.193470 5.933285 4.133565 35 H 6.317831 4.859048 5.719932 4.845700 6.504870 36 H 5.992172 5.799842 4.319978 6.366727 6.458011 37 H 6.879282 4.684973 5.937871 5.333977 7.534753 38 H 3.772076 5.613355 5.072849 5.600867 3.255330 39 H 4.693303 7.213742 3.374146 7.351665 4.260217 40 H 4.572988 8.508081 2.162196 9.974883 5.821328 41 H 5.656983 9.384787 2.140186 9.782833 5.324195 42 H 1.081181 6.834409 4.883693 8.236858 3.149607 43 H 7.532335 1.079745 9.785391 2.942392 8.471194 44 H 3.132568 8.540014 5.760994 8.749209 1.080316 45 H 9.138217 2.733521 11.313531 2.160886 9.675700 46 H 7.405472 4.024582 8.792379 2.144887 7.173792 47 H 10.932738 5.075909 13.164981 3.406416 11.105881 48 H 9.554919 5.889505 11.091873 3.405840 9.030910 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808251 6.144745 8.076381 7.523529 8.388892 33 H 5.760595 4.917424 6.853132 6.159261 7.024220 34 H 6.967877 6.392474 8.195971 7.711655 8.523432 35 H 6.165409 4.640060 7.103082 5.822166 6.956042 36 H 7.644253 6.331780 8.697778 7.564977 8.663208 37 H 6.465330 5.532912 7.557251 6.772940 7.691351 38 H 6.941339 5.232751 7.797653 6.318411 7.526718 39 H 8.742541 6.938307 9.626660 8.016552 9.304285 40 H 11.146389 10.215072 12.380338 11.546056 12.563440 41 H 11.163744 9.421682 12.094708 10.501214 11.793715 42 H 9.253038 8.554354 10.402874 9.785214 10.644405 43 H 2.922149 4.302850 4.253107 5.302082 5.281327 44 H 9.922174 8.409799 10.686392 9.293969 10.398773 45 H 1.084805 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406486 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348092 3.339762 0.000000 34 H 9.900875 2.572267 1.783362 0.000000 35 H 8.204489 3.061781 4.242459 4.689393 0.000000 36 H 9.946374 2.508469 4.738245 4.531340 1.778361 37 H 9.003862 2.491295 4.902255 4.834511 1.775070 38 H 8.704709 4.038027 2.551195 3.500766 3.436633 39 H 10.460686 4.280406 4.511959 4.671558 3.440649 40 H 13.928095 4.518465 6.127565 4.698528 6.484029 41 H 12.944103 5.765788 6.580101 6.222927 5.499920 42 H 11.950341 4.682615 3.642106 2.538436 6.704340 43 H 6.624260 5.171128 4.619721 5.177156 5.921567 44 H 11.423821 6.866483 4.775616 5.185165 7.119676 45 H 4.588549 6.831607 5.976429 6.978721 6.622266 46 H 4.604825 5.577385 4.406007 5.887775 3.797016 47 H 2.671638 8.955051 7.753349 9.040037 8.118660 48 H 2.672689 8.057888 6.640558 8.249597 6.050758 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792834 0.000000 39 H 3.058459 4.609622 2.411440 0.000000 40 H 5.016268 6.225297 5.995519 4.955059 0.000000 41 H 4.446375 6.218220 4.747152 2.505785 4.295408 42 H 6.217104 6.996834 4.581954 5.353543 4.200165 43 H 6.845619 5.663557 6.590821 8.268685 9.346263 44 H 7.142186 8.295279 3.774002 4.624585 6.596621 45 H 7.947745 6.665624 7.467813 9.247820 11.186751 46 H 5.509452 4.938388 4.305886 5.913587 9.449593 47 H 9.680432 8.464364 8.834319 10.687382 13.290148 48 H 7.817207 7.195505 6.406332 7.993910 11.885755 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426379 7.483070 0.000000 44 H 5.531128 4.165461 9.327003 0.000000 45 H 11.601969 9.283049 2.275988 10.376431 0.000000 46 H 8.397899 7.972656 4.767839 7.614131 4.292868 47 H 13.148663 11.233846 4.712743 11.635894 2.464324 48 H 10.445779 10.201488 6.321589 9.276633 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184281592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000002979 -0.000001684 2 9 -0.000000016 -0.000002313 -0.000001063 3 9 0.000000049 0.000001168 -0.000001172 4 8 -0.000000063 0.000001402 0.000000482 5 7 -0.000000196 -0.000000927 0.000002550 6 7 0.000000110 -0.000000207 -0.000001186 7 7 -0.000000127 0.000000116 0.000003392 8 7 -0.000000609 -0.000001472 0.000004045 9 7 0.000000024 0.000002622 0.000001205 10 6 -0.000000102 0.000000005 -0.000000110 11 6 0.000000067 -0.000000438 -0.000001733 12 6 -0.000000198 -0.000001268 0.000001050 13 6 -0.000000054 0.000000314 -0.000000352 14 6 0.000000184 0.000001026 -0.000002794 15 6 -0.000000077 -0.000001015 -0.000001380 16 6 0.000000095 -0.000000829 -0.000000963 17 6 0.000000199 0.000001843 -0.000000022 18 6 0.000000113 -0.000001024 -0.000000793 19 6 0.000000196 -0.000000610 -0.000000994 20 6 0.000000068 0.000002146 -0.000000549 21 6 -0.000000041 -0.000001956 0.000002884 22 6 -0.000000022 -0.000002694 -0.000001233 23 6 0.000000020 0.000000872 -0.000000841 24 6 -0.000000017 -0.000000301 -0.000000535 25 6 -0.000000075 0.000000303 0.000004276 26 6 0.000000042 -0.000001080 -0.000000539 27 6 0.000000089 0.000001246 0.000000053 28 6 0.000000116 -0.000000274 -0.000000372 29 6 0.000000193 0.000002040 0.000000603 30 6 0.000000070 0.000001248 0.000000373 31 6 -0.000000377 0.000001881 0.000001068 32 1 0.000000152 -0.000001373 -0.000002256 33 1 -0.000000137 -0.000001333 0.000001412 34 1 -0.000000021 -0.000002414 0.000000504 35 1 0.000000175 0.000001909 -0.000002301 36 1 0.000000232 0.000001441 -0.000002990 37 1 0.000000273 0.000000646 -0.000003927 38 1 -0.000000030 0.000001456 0.000001523 39 1 0.000000019 0.000002774 0.000000046 40 1 0.000000050 -0.000001568 -0.000001444 41 1 0.000000056 0.000003308 -0.000000403 42 1 -0.000000178 -0.000002970 0.000002312 43 1 -0.000000019 -0.000003595 -0.000001177 44 1 -0.000000318 0.000001017 0.000005116 45 1 0.000000027 -0.000002272 -0.000000991 46 1 -0.000000008 0.000001889 0.000000140 47 1 -0.000000063 -0.000000968 -0.000000218 48 1 -0.000000023 0.000003206 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005116 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000093 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 23 DE= -1.05D-11 DEPred=-4.11D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00267 0.00367 0.00404 0.00564 0.00733 Eigenvalues --- 0.00878 0.01031 0.01312 0.01419 0.01490 Eigenvalues --- 0.01591 0.01813 0.01901 0.02093 0.02114 Eigenvalues --- 0.02149 0.02155 0.02180 0.02187 0.02193 Eigenvalues --- 0.02200 0.02212 0.02212 0.02218 0.02237 Eigenvalues --- 0.02250 0.02272 0.02280 0.02287 0.02321 Eigenvalues --- 0.02487 0.02513 0.02603 0.02787 0.03887 Eigenvalues --- 0.04309 0.04879 0.05172 0.05297 0.05549 Eigenvalues --- 0.05648 0.05747 0.05923 0.06671 0.06770 Eigenvalues --- 0.07428 0.08250 0.08278 0.09262 0.12629 Eigenvalues --- 0.14687 0.15378 0.15912 0.15991 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16042 0.16060 0.16154 0.16316 0.16942 Eigenvalues --- 0.17731 0.19275 0.20907 0.21993 0.22242 Eigenvalues --- 0.22595 0.22869 0.23455 0.24031 0.24099 Eigenvalues --- 0.24382 0.24610 0.24895 0.25002 0.25011 Eigenvalues --- 0.25187 0.25554 0.25947 0.26152 0.27438 Eigenvalues --- 0.28393 0.28444 0.29360 0.30259 0.31581 Eigenvalues --- 0.32515 0.33184 0.33607 0.34038 0.34487 Eigenvalues --- 0.34564 0.34576 0.34616 0.34884 0.35191 Eigenvalues --- 0.35446 0.35479 0.35519 0.35582 0.35597 Eigenvalues --- 0.35628 0.35706 0.35923 0.36106 0.36276 Eigenvalues --- 0.36996 0.39838 0.40590 0.41977 0.42586 Eigenvalues --- 0.43019 0.43905 0.44457 0.45835 0.46317 Eigenvalues --- 0.46606 0.46711 0.47375 0.47496 0.47681 Eigenvalues --- 0.48045 0.49318 0.49554 0.50167 0.52439 Eigenvalues --- 0.52916 0.53681 0.54957 0.56687 0.61223 Eigenvalues --- 0.64356 0.65771 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.50356046D-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= 2.67164237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00001 -0.00001 -3.13339 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12556 0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00001 0.00001 -2.88202 D6 -0.80308 0.00000 0.00000 0.00002 0.00002 -0.80306 D7 1.32071 0.00000 0.00000 0.00001 0.00001 1.32072 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D86 -3.12531 -0.00000 0.00000 0.00000 0.00000 -3.12531 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95266 0.00000 0.00000 0.00003 0.00003 -2.95264 D90 0.18929 0.00000 0.00000 0.00003 0.00003 0.18931 D91 0.19870 0.00000 0.00000 0.00002 0.00002 0.19873 D92 -2.94254 0.00000 0.00000 0.00002 0.00002 -2.94251 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D102 0.02370 -0.00000 0.00000 0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11825 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.148488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744528 -1.571553 2.611236 2 9 0 -3.549526 -0.897123 1.751085 3 9 0 -6.947283 -0.978563 -1.464779 4 8 0 -0.786409 0.288436 -1.238355 5 7 0 -2.180537 2.002272 0.773465 6 7 0 1.563257 -1.046914 0.241383 7 7 0 -1.974232 2.736727 -0.338720 8 7 0 -3.798907 3.473443 0.762187 9 7 0 8.678228 0.816108 -1.719473 10 6 0 -1.504055 -0.188466 -0.127697 11 6 0 -0.870759 -1.550142 0.279610 12 6 0 -1.369847 0.828224 1.031399 13 6 0 -2.977505 -0.400401 -0.488764 14 6 0 -0.778384 -2.495465 -0.920753 15 6 0 0.492175 -1.365248 0.895466 16 6 0 -3.933656 -0.749691 0.462341 17 6 0 -3.426569 -0.254435 -1.801816 18 6 0 2.659919 -0.941211 1.072570 19 6 0 -5.271453 -0.949396 0.170838 20 6 0 -4.760799 -0.446811 -2.148056 21 6 0 -3.278517 2.444674 1.407072 22 6 0 2.403276 -1.186802 2.393790 23 6 0 -5.659410 -0.790806 -1.151148 24 6 0 3.963375 -0.574830 0.487435 25 6 0 -2.968134 3.607885 -0.299731 26 6 0 5.148943 -0.668280 1.227416 27 6 0 4.018623 -0.122984 -0.836878 28 6 0 6.363566 -0.309473 0.665028 29 6 0 5.229469 0.236762 -1.409385 30 6 0 6.405825 0.145860 -0.657934 31 6 0 7.664674 0.517217 -1.246629 32 1 0 -1.528604 -1.982789 1.041240 33 1 0 -0.322157 1.130817 1.103936 34 1 0 -1.694243 0.405410 1.982314 35 1 0 -0.109020 -2.071972 -1.670094 36 1 0 -1.764320 -2.646642 -1.366280 37 1 0 -0.385588 -3.463917 -0.603851 38 1 0 -1.010264 1.228972 -1.350742 39 1 0 -2.700454 0.008085 -2.562251 40 1 0 -5.980411 -1.215625 0.944461 41 1 0 -5.107666 -0.334475 -3.168011 42 1 0 -3.645502 1.993844 2.318679 43 1 0 3.080945 -1.154935 3.233789 44 1 0 -3.090133 4.364757 -1.060877 45 1 0 5.128754 -1.036669 2.247556 46 1 0 3.098610 -0.057311 -1.405948 47 1 0 7.280485 -0.384722 1.238639 48 1 0 5.271286 0.588972 -2.433982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430984 0.000000 3 F 8.725222 4.679013 0.000000 4 O 4.541221 4.239943 6.293880 0.000000 5 N 4.970476 3.352069 6.051197 2.988017 0.000000 6 N 2.561594 5.333122 8.680147 3.081188 4.857638 7 N 5.886865 4.478136 6.308932 2.866076 1.348681 8 N 7.036603 4.487980 5.889992 4.818878 2.187143 9 N 9.348773 12.825674 15.730299 9.491537 11.204218 10 C 3.804052 2.866351 5.660457 1.405707 2.463545 11 C 2.836564 3.125294 6.347735 2.385729 3.818253 12 C 3.567267 2.871545 6.372062 2.404902 1.449875 13 C 4.983486 2.364501 4.128681 2.416048 2.828643 14 C 3.955733 4.168050 6.375913 2.801971 5.006600 15 C 1.746457 4.157713 7.814462 2.987079 4.300985 16 C 5.213312 1.352832 3.584427 3.724949 3.277732 17 C 6.213525 3.612655 3.610177 2.753660 3.643816 18 C 2.536444 6.246562 9.936693 4.327769 5.673057 19 C 6.521860 2.337722 2.341901 4.861448 4.316163 20 C 7.363731 4.107707 2.351667 4.142936 4.603373 21 C 5.810765 3.370371 5.781516 4.225903 1.342661 22 C 1.716613 5.994401 10.117553 5.053999 5.814378 23 C 7.468302 3.589690 1.338743 4.991845 4.858805 24 C 3.983085 7.625246 11.091285 5.126795 6.668653 25 C 7.006009 4.983869 6.182755 4.081627 2.085677 26 C 4.704224 8.717222 12.396082 6.497979 7.814038 27 C 4.970668 8.035777 11.017139 4.839295 6.748296 28 C 6.078993 9.989707 13.496757 7.423106 8.851984 29 C 6.288886 9.399203 12.237376 6.018531 7.924017 30 C 6.759235 10.295640 13.424634 7.217024 8.900605 31 C 8.193564 11.693798 14.689936 8.454182 10.159446 32 H 2.793051 2.401391 6.053981 3.302404 4.046904 33 H 3.273007 3.866167 7.412156 2.532086 2.078995 34 H 3.201802 2.278625 6.433681 3.348217 2.061011 35 H 4.394172 4.992176 6.928170 2.493348 5.182821 36 H 4.823979 3.995716 5.445668 3.096347 5.134604 37 H 3.898075 4.705811 7.069231 3.826671 5.915916 38 H 5.159410 4.537561 6.335172 0.973319 2.545542 39 H 6.413122 4.488339 4.495939 2.344113 3.920982 40 H 6.937552 2.580947 2.606814 5.831342 4.982283 41 H 8.317346 5.190557 2.588443 4.773348 5.437252 42 H 5.663039 2.947722 5.835367 4.871891 2.129291 43 H 2.453566 6.799120 11.075785 6.086035 6.610926 44 H 7.964221 5.983774 6.602409 4.685620 3.126261 45 H 4.431681 8.693590 12.633902 6.992613 8.051947 46 H 4.896161 7.407418 10.088217 3.903972 6.071335 47 H 6.783164 10.854229 14.494498 8.465425 9.768575 48 H 7.114326 9.875727 12.356777 6.181869 8.234974 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911928 12.996114 0.000000 10 C 3.206487 2.970244 4.412235 10.354796 0.000000 11 C 2.485787 4.469590 5.834667 10.038856 1.555997 12 C 3.569785 2.425879 3.601388 10.417834 1.547634 13 C 4.644310 3.297066 4.152861 11.783491 1.531778 14 C 2.988669 5.398578 6.898095 10.051466 2.545149 15 C 1.294750 4.942932 6.468701 8.866097 2.533104 16 C 5.509376 4.078744 4.235909 12.894637 2.562437 17 C 5.449868 3.632765 4.539804 12.152324 2.550116 18 C 1.380113 6.082296 7.829556 6.863215 4.398403 19 C 6.835770 4.971802 4.698893 14.187455 3.855052 20 C 6.786990 4.601474 4.976258 13.505040 3.841220 21 C 6.082171 2.198692 1.321003 12.465604 3.526707 22 C 2.314747 6.482536 7.927616 7.765668 4.756239 23 C 7.360140 5.165662 5.030521 14.438596 4.321718 24 C 2.458449 6.848659 8.758826 5.388412 5.515474 25 C 6.518701 1.322225 1.354964 12.060160 4.072518 26 C 3.738016 8.049005 9.870883 4.831503 6.806536 27 C 2.836391 6.658860 8.752432 4.834542 5.568410 28 C 4.875065 8.933405 10.844158 3.508623 7.908382 29 C 4.220660 7.699965 9.833789 3.510803 6.867597 30 C 5.067736 8.777234 10.827100 2.596134 7.934678 31 C 6.472092 9.932725 12.007843 1.157675 9.263670 32 H 3.327948 4.937277 5.916301 10.937768 2.141638 33 H 3.006875 2.718373 4.206243 9.438094 2.157384 34 H 3.968803 3.301610 3.915501 11.020892 2.200228 35 H 2.738795 5.326834 7.091043 9.249820 2.805834 36 H 4.026969 5.484579 6.791566 11.007370 2.764862 37 H 3.217813 6.406409 7.851355 10.085434 3.493748 38 H 3.786494 2.055905 4.156759 9.704293 1.936181 39 H 5.210818 3.594019 4.926175 11.438426 2.719753 40 H 7.578239 5.772097 5.174896 15.036628 4.716179 41 H 7.525474 5.220687 5.626682 13.909457 4.717080 42 H 6.379070 3.225955 2.153001 13.021830 3.915741 43 H 3.357013 7.311817 8.652345 7.729773 5.766791 44 H 7.255075 2.101720 2.149503 12.309387 4.911039 45 H 4.091161 8.448654 10.111903 5.636388 7.096156 46 H 2.459740 5.888917 8.046290 5.656262 4.778666 47 H 5.841208 9.893497 11.741609 3.485126 8.892330 48 H 4.856252 7.842225 10.040123 3.488463 7.199208 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530806 0.000000 14 C 1.530699 3.899696 3.067905 0.000000 15 C 1.507002 2.880438 3.858200 2.488044 0.000000 16 C 3.171034 3.063782 1.393136 3.862178 4.489376 17 C 3.541661 3.664610 1.395375 3.579298 4.885263 18 C 3.669506 4.401319 5.874589 4.267431 2.215917 19 C 4.442841 4.372988 2.449217 4.875405 5.823867 20 C 4.716281 4.820083 2.436296 4.643585 6.140056 21 C 4.798649 2.529242 3.432093 6.006198 5.384735 22 C 3.914215 4.489198 6.154702 4.777212 2.434980 23 C 5.055180 5.077905 2.789943 5.175265 6.508504 24 C 4.935917 5.541454 7.011363 5.306233 3.583361 25 C 5.598201 3.471735 4.012752 6.513951 6.175297 26 C 6.157339 6.691231 8.310005 6.564026 4.720322 27 C 5.214344 5.781943 7.010275 5.352286 4.120688 28 C 7.350052 7.825232 9.412498 7.635490 5.970008 29 C 6.577121 7.061036 8.282992 6.618015 5.506426 30 C 7.530211 7.986272 9.400740 7.658885 6.298234 31 C 8.913865 9.322483 10.708518 8.970377 7.718612 32 H 1.095456 2.815509 2.635181 2.162194 2.118054 33 H 2.857974 1.092922 3.454301 4.178208 2.633807 34 H 2.720572 1.090066 2.898675 4.204958 3.016106 35 H 2.157289 4.159192 3.523904 1.090369 2.728184 36 H 2.170189 4.240185 2.699528 1.092437 3.442272 37 H 2.162968 4.697369 4.014525 1.092069 2.724487 38 H 3.225056 2.442231 2.695904 3.756340 3.746032 39 H 3.721831 3.918860 2.131423 3.557616 4.902523 40 H 5.163572 5.044024 3.425809 5.672575 6.474501 41 H 5.596009 5.740923 3.423491 5.335047 6.995181 42 H 4.941340 2.862580 3.749715 6.234435 5.516286 43 H 4.949680 5.347242 7.150633 5.826805 3.494813 44 H 6.458216 4.454668 4.800701 7.240612 7.035138 45 H 6.334874 6.869402 8.579262 6.860069 4.840865 46 H 4.563501 5.166424 6.154520 4.605549 3.714930 47 H 8.289796 8.737415 10.402429 8.606020 6.867339 48 H 7.047277 7.494715 8.532601 6.957163 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766026 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394952 4.195721 6.844059 4.125504 4.816304 22 C 6.639148 7.242895 1.368139 7.993707 8.514689 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899007 7.743036 1.474997 9.247842 9.114462 25 C 4.527853 4.169405 7.365628 5.127915 4.803177 26 C 9.115129 9.104226 2.508726 10.477596 10.471191 27 C 8.082046 7.508613 2.482249 9.381042 8.882696 28 C 10.308621 10.096292 3.779178 11.663078 11.475356 29 C 9.404218 8.678841 3.761689 10.685197 10.040835 30 C 10.438482 9.906800 4.267104 11.757774 11.281188 31 C 11.791815 11.131907 5.705546 13.095936 12.495371 32 H 2.764043 3.830464 4.316201 3.979249 4.793529 33 H 4.121999 4.472101 3.631400 5.449172 5.724150 34 H 2.942711 4.213785 4.647554 4.232419 5.214403 35 H 4.574227 3.785093 4.058059 5.594633 4.950621 36 H 3.412961 2.945407 5.332014 4.188480 3.798594 37 H 4.592666 4.580771 4.295293 5.549292 5.534435 38 H 3.968450 2.870974 4.904323 5.021774 4.184551 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325058 4.699060 7.065810 3.989937 5.210797 43 H 7.553131 8.277437 2.212196 8.898678 9.537224 44 H 5.402712 4.690321 8.109747 5.874989 5.208096 45 H 9.241030 9.497519 2.735845 10.605879 10.838477 46 H 7.309081 6.540148 2.667729 8.563879 7.903970 47 H 11.246902 11.131143 4.656918 12.609924 12.508640 48 H 9.742262 8.761487 4.632127 10.968181 10.089466 21 22 23 24 25 21 C 0.000000 22 C 6.814984 0.000000 23 C 4.762508 8.816480 0.000000 24 C 7.899883 2.538230 9.763688 0.000000 25 C 2.088677 7.687401 5.226505 8.133914 0.000000 26 C 8.985813 3.027867 11.067659 1.400670 9.300791 27 C 8.054591 3.765405 9.706136 1.400365 7.938683 28 C 10.055134 4.409334 12.168901 2.421336 10.166469 29 C 9.230013 4.947529 10.940306 2.420661 8.932889 30 C 10.165396 5.206669 12.111586 2.792279 9.999252 31 C 11.424125 6.621075 13.388475 4.230739 11.113301 32 H 4.774774 4.233517 4.826070 5.696568 5.926726 33 H 3.249335 3.803034 6.104450 4.653504 3.886816 34 H 2.645642 4.415215 5.193464 5.933311 4.133566 35 H 6.317813 4.859044 5.719924 4.845695 6.504860 36 H 5.992144 5.799838 4.319970 6.366722 6.458003 37 H 6.879266 4.684962 5.937867 5.333967 7.534747 38 H 3.772061 5.613354 5.072859 5.600865 3.255320 39 H 4.693256 7.213748 3.374146 7.351666 4.260189 40 H 4.572968 8.508090 2.162196 9.974887 5.821346 41 H 5.656929 9.384793 2.140186 9.782834 5.324174 42 H 1.081181 6.834462 4.883626 8.236902 3.149607 43 H 7.532386 1.079745 9.785402 2.942391 8.471221 44 H 3.132568 8.540028 5.761003 8.749216 1.080316 45 H 9.138292 2.733524 11.313538 2.160886 9.675751 46 H 7.405455 4.024580 8.792375 2.144887 7.173755 47 H 10.932812 5.075911 13.164987 3.406415 11.105930 48 H 9.554918 5.889503 11.091870 3.405840 9.030886 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808246 6.144748 8.076377 7.523531 8.388891 33 H 5.760637 4.917433 6.853173 6.159275 7.024249 34 H 6.967918 6.392486 8.196011 7.711670 8.523460 35 H 6.165394 4.640068 7.103067 5.822172 6.956037 36 H 7.644238 6.331788 8.697764 7.564983 8.663203 37 H 6.465304 5.532920 7.557225 6.772945 7.691340 38 H 6.941347 5.232738 7.797661 6.318401 7.526718 39 H 8.742544 6.938305 9.626663 8.016550 9.304285 40 H 11.146397 10.215073 12.380346 11.546057 12.563445 41 H 11.163746 9.421680 12.094709 10.501211 11.793713 42 H 9.253109 8.554374 10.402946 9.785239 10.644456 43 H 2.922153 4.302847 4.253110 5.302079 5.281326 44 H 9.922204 8.409780 10.686422 9.293954 10.398782 45 H 1.084806 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348121 3.339758 0.000000 34 H 9.900904 2.572266 1.783362 0.000000 35 H 8.204482 3.061781 4.242466 4.689396 0.000000 36 H 9.946368 2.508469 4.738248 4.531337 1.778361 37 H 9.003849 2.491295 4.902258 4.834513 1.775070 38 H 8.704710 4.038027 2.551189 3.500763 3.436635 39 H 10.460686 4.280416 4.511956 4.671552 3.440656 40 H 13.928099 4.518462 6.127565 4.698524 6.484016 41 H 12.944101 5.765797 6.580099 6.222919 5.499920 42 H 11.950394 4.682598 3.642120 2.538439 6.704318 43 H 6.624259 5.171127 4.619745 5.177190 5.921562 44 H 11.423832 6.866484 4.775613 5.185166 7.119667 45 H 4.588548 6.831600 5.976479 6.978771 6.622243 46 H 4.604824 5.577392 4.405997 5.887773 3.797041 47 H 2.671638 8.955045 7.753398 9.040083 8.118640 48 H 2.672688 8.057892 6.640562 8.249604 6.050772 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948320 4.792836 0.000000 39 H 3.058475 4.609635 2.411444 0.000000 40 H 5.016250 6.225282 5.995529 4.955059 0.000000 41 H 4.446382 6.218227 4.747160 2.505785 4.295409 42 H 6.217064 6.996812 4.581938 5.353488 4.200115 43 H 6.845613 5.663544 6.590822 8.268692 9.346277 44 H 7.142183 8.295274 3.773993 4.624561 6.596647 45 H 7.947722 6.665585 7.467826 9.247824 11.186762 46 H 5.509473 4.938416 4.305859 5.913582 9.449589 47 H 9.680412 8.464330 8.834332 10.687385 13.290158 48 H 7.817220 7.195520 6.406316 7.993905 11.885753 41 42 43 44 45 41 H 0.000000 42 H 6.136999 0.000000 43 H 10.426387 7.483136 0.000000 44 H 5.531114 4.165460 9.327024 0.000000 45 H 11.601971 9.283138 2.275997 10.376476 0.000000 46 H 8.397896 7.972649 4.767835 7.614086 4.292868 47 H 13.148664 11.233933 4.712747 11.635938 2.464324 48 H 10.445774 10.201498 6.321585 9.276599 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3181075032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000137 -0.000003055 -0.000001541 2 9 0.000000015 -0.000002341 -0.000000870 3 9 0.000000227 0.000001219 -0.000001101 4 8 0.000000044 0.000001366 0.000000657 5 7 0.000000120 -0.000001006 0.000002296 6 7 0.000000043 -0.000000190 -0.000001172 7 7 -0.000000297 0.000000420 0.000003208 8 7 0.000000036 -0.000000830 0.000004413 9 7 0.000000030 0.000002697 0.000001157 10 6 0.000000047 -0.000000074 -0.000000297 11 6 0.000000039 -0.000000271 -0.000001764 12 6 -0.000000006 -0.000001511 0.000001080 13 6 0.000000215 0.000000466 -0.000000336 14 6 0.000000261 0.000001072 -0.000002810 15 6 0.000000131 -0.000001092 -0.000001601 16 6 -0.000000057 -0.000000892 -0.000000843 17 6 -0.000000095 0.000001818 -0.000000295 18 6 0.000000101 -0.000001183 -0.000000995 19 6 0.000000005 -0.000000600 -0.000001088 20 6 0.000000127 0.000002144 -0.000000382 21 6 -0.000000662 -0.000001878 0.000002918 22 6 -0.000000050 -0.000002569 -0.000001249 23 6 -0.000000038 0.000000891 -0.000001100 24 6 -0.000000040 -0.000000253 -0.000000502 25 6 -0.000000436 -0.000000265 0.000004001 26 6 -0.000000136 -0.000001145 -0.000000515 27 6 -0.000000055 0.000001161 0.000000245 28 6 0.000000167 -0.000000213 -0.000000159 29 6 -0.000000003 0.000001995 0.000000417 30 6 0.000000002 0.000001218 0.000000439 31 6 0.000000015 0.000001915 0.000001014 32 1 0.000000084 -0.000001368 -0.000002244 33 1 -0.000000153 -0.000001321 0.000001406 34 1 -0.000000064 -0.000002515 0.000000608 35 1 0.000000160 0.000001900 -0.000002269 36 1 0.000000204 0.000001439 -0.000002976 37 1 0.000000288 0.000000650 -0.000003915 38 1 -0.000000117 0.000001458 0.000001519 39 1 0.000000031 0.000002719 0.000000061 40 1 0.000000037 -0.000001550 -0.000001432 41 1 0.000000093 0.000003288 -0.000000302 42 1 -0.000000150 -0.000003061 0.000002439 43 1 -0.000000032 -0.000003515 -0.000001127 44 1 -0.000000262 0.000000968 0.000005192 45 1 0.000000005 -0.000002190 -0.000001029 46 1 -0.000000018 0.000001787 0.000000123 47 1 -0.000000014 -0.000000871 -0.000000216 48 1 0.000000020 0.000003165 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005192 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000118 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 24 DE= 3.87D-11 DEPred=-3.15D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00229 0.00297 0.00394 0.00598 0.00732 Eigenvalues --- 0.00894 0.01027 0.01330 0.01431 0.01496 Eigenvalues --- 0.01618 0.01812 0.01920 0.02094 0.02113 Eigenvalues --- 0.02149 0.02154 0.02180 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02212 0.02218 0.02237 Eigenvalues --- 0.02253 0.02273 0.02280 0.02288 0.02345 Eigenvalues --- 0.02493 0.02521 0.02746 0.02788 0.03888 Eigenvalues --- 0.04287 0.04877 0.05172 0.05329 0.05546 Eigenvalues --- 0.05649 0.05748 0.05919 0.06755 0.06929 Eigenvalues --- 0.07471 0.08223 0.08326 0.09271 0.12648 Eigenvalues --- 0.14662 0.15452 0.15905 0.15992 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16039 0.16051 0.16175 0.16330 0.16989 Eigenvalues --- 0.17647 0.19400 0.20937 0.21987 0.22267 Eigenvalues --- 0.22607 0.22930 0.23455 0.24030 0.24099 Eigenvalues --- 0.24303 0.24564 0.24904 0.25002 0.25084 Eigenvalues --- 0.25204 0.25533 0.25956 0.26158 0.27522 Eigenvalues --- 0.28414 0.28553 0.29384 0.30280 0.31589 Eigenvalues --- 0.32387 0.33119 0.33675 0.34095 0.34485 Eigenvalues --- 0.34552 0.34576 0.34605 0.34875 0.35205 Eigenvalues --- 0.35450 0.35479 0.35519 0.35578 0.35595 Eigenvalues --- 0.35642 0.35709 0.35915 0.36102 0.36255 Eigenvalues --- 0.37079 0.39829 0.40615 0.41995 0.42580 Eigenvalues --- 0.43032 0.43986 0.44611 0.45827 0.46310 Eigenvalues --- 0.46631 0.46792 0.47381 0.47491 0.47687 Eigenvalues --- 0.48036 0.49392 0.49610 0.50286 0.52461 Eigenvalues --- 0.52899 0.53707 0.55050 0.56644 0.61240 Eigenvalues --- 0.63903 0.65754 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.57561958D-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: 0.47672 0.52328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.775570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571551 2.611232 2 9 0 -3.549527 -0.897116 1.751083 3 9 0 -6.947284 -0.978554 -1.464781 4 8 0 -0.786408 0.288435 -1.238359 5 7 0 -2.180532 2.002268 0.773469 6 7 0 1.563257 -1.046924 0.241378 7 7 0 -1.974242 2.736718 -0.338720 8 7 0 -3.798892 3.473450 0.762217 9 7 0 8.678227 0.816113 -1.719468 10 6 0 -1.504054 -0.188469 -0.127701 11 6 0 -0.870760 -1.550147 0.279602 12 6 0 -1.369842 0.828218 1.031396 13 6 0 -2.977505 -0.400401 -0.488767 14 6 0 -0.778384 -2.495466 -0.920764 15 6 0 0.492174 -1.365255 0.895459 16 6 0 -3.933657 -0.749685 0.462338 17 6 0 -3.426569 -0.254438 -1.801820 18 6 0 2.659917 -0.941214 1.072567 19 6 0 -5.271454 -0.949387 0.170836 20 6 0 -4.760799 -0.446812 -2.148059 21 6 0 -3.278499 2.444679 1.407095 22 6 0 2.403270 -1.186797 2.393789 23 6 0 -5.659412 -0.790800 -1.151151 24 6 0 3.963373 -0.574832 0.487434 25 6 0 -2.968138 3.607882 -0.299717 26 6 0 5.148937 -0.668257 1.227425 27 6 0 4.018625 -0.123008 -0.836886 28 6 0 6.363560 -0.309448 0.665038 29 6 0 5.229472 0.236739 -1.409391 30 6 0 6.405823 0.145862 -0.657931 31 6 0 7.664673 0.517220 -1.246624 32 1 0 -1.528606 -1.982796 1.041230 33 1 0 -0.322152 1.130810 1.103929 34 1 0 -1.694234 0.405402 1.982312 35 1 0 -0.109020 -2.071971 -1.670103 36 1 0 -1.764320 -2.646643 -1.366292 37 1 0 -0.385588 -3.463919 -0.603864 38 1 0 -1.010270 1.228969 -1.350748 39 1 0 -2.700453 0.008077 -2.562256 40 1 0 -5.980414 -1.215612 0.944460 41 1 0 -5.107665 -0.334478 -3.168015 42 1 0 -3.645471 1.993852 2.318709 43 1 0 3.080936 -1.154923 3.233789 44 1 0 -3.090145 4.364753 -1.060863 45 1 0 5.128745 -1.036627 2.247571 46 1 0 3.098615 -0.057354 -1.405962 47 1 0 7.280476 -0.384678 1.238656 48 1 0 5.271292 0.588931 -2.433995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430980 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970462 3.352059 6.051197 2.988019 0.000000 6 N 2.561595 5.333124 8.680148 3.081190 4.857638 7 N 5.886856 4.478119 6.308915 2.866076 1.348681 8 N 7.036584 4.487972 5.890012 4.818889 2.187143 9 N 9.348774 12.825671 15.730298 9.491534 11.204211 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347735 2.385729 3.818253 12 C 3.567255 2.871542 6.372063 2.404901 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828643 14 C 3.955737 4.168060 6.375916 2.801970 5.006601 15 C 1.746457 4.157715 7.814461 2.987079 4.300983 16 C 5.213307 1.352832 3.584427 3.724949 3.277727 17 C 6.213519 3.612655 3.610177 2.753661 3.643822 18 C 2.536444 6.246561 9.936691 4.327767 5.673049 19 C 6.521855 2.337722 2.341901 4.861448 4.316159 20 C 7.363725 4.107707 2.351667 4.142937 4.603378 21 C 5.810744 3.370367 5.781538 4.225912 1.342661 22 C 1.716613 5.994395 10.117548 5.053993 5.814362 23 C 7.468297 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625244 11.091284 5.126793 6.668645 25 C 7.005997 4.983854 6.182748 4.081633 2.085677 26 C 4.704224 8.717217 12.396080 6.497974 7.814019 27 C 4.970668 8.035779 11.017140 4.839298 6.748303 28 C 6.078994 9.989702 13.496756 7.423101 8.851966 29 C 6.288887 9.399205 12.237377 6.018532 7.924023 30 C 6.759235 10.295638 13.424634 7.217022 8.900599 31 C 8.193564 11.693796 14.689936 8.454181 10.159439 32 H 2.793052 2.401398 6.053979 3.302404 4.046904 33 H 3.272997 3.866166 7.412157 2.532083 2.078995 34 H 3.201783 2.278625 6.433686 3.348216 2.061011 35 H 4.394176 4.992183 6.928173 2.493346 5.182821 36 H 4.823982 3.995727 5.445672 3.096346 5.134606 37 H 3.898083 4.705823 7.069234 3.826670 5.915917 38 H 5.159408 4.537556 6.335164 0.973319 2.545546 39 H 6.413116 4.488339 4.495939 2.344114 3.920992 40 H 6.937549 2.580947 2.606813 5.831342 4.982277 41 H 8.317340 5.190557 2.588443 4.773349 5.437259 42 H 5.663012 2.947728 5.835406 4.871901 2.129291 43 H 2.453565 6.799112 11.075778 6.086028 6.610906 44 H 7.964211 5.983756 6.602394 4.685625 3.126261 45 H 4.431681 8.693582 12.633899 6.992605 8.051919 46 H 4.896161 7.407424 10.088219 3.903980 6.071356 47 H 6.783165 10.854222 14.494496 8.465418 9.768551 48 H 7.114326 9.875731 12.356779 6.181874 8.234988 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911933 12.996103 0.000000 10 C 3.206487 2.970240 4.412243 10.354793 0.000000 11 C 2.485786 4.469587 5.834673 10.038855 1.555997 12 C 3.569783 2.425880 3.601389 10.417825 1.547634 13 C 4.644311 3.297054 4.152874 11.783489 1.531778 14 C 2.988667 5.398574 6.898106 10.051466 2.545149 15 C 1.294750 4.942934 6.468700 8.866097 2.533103 16 C 5.509378 4.078727 4.235914 12.894636 2.562437 17 C 5.449867 3.632758 4.539830 12.152322 2.550115 18 C 1.380113 6.082297 7.829546 6.863215 4.398400 19 C 6.835771 4.971784 4.698900 14.187454 3.855052 20 C 6.786989 4.601464 4.976286 13.505039 3.841220 21 C 6.082169 2.198692 1.321003 12.465589 3.526715 22 C 2.314747 6.482529 7.927594 7.765669 4.756233 23 C 7.360141 5.165647 5.030541 14.438595 4.321718 24 C 2.458449 6.848661 8.758816 5.388413 5.515472 25 C 6.518707 1.322225 1.354964 12.060161 4.072519 26 C 3.738017 8.048996 9.870856 4.831503 6.806530 27 C 2.836389 6.658878 8.752440 4.834541 5.568412 28 C 4.875066 8.933398 10.844133 3.508623 7.908377 29 C 4.220659 7.699982 9.833796 3.510802 6.867598 30 C 5.067736 8.777239 10.827090 2.596135 7.934676 31 C 6.472092 9.932730 12.007833 1.157675 9.263667 32 H 3.327948 4.937273 5.916305 10.937769 2.141638 33 H 3.006873 2.718378 4.206240 9.438084 2.157383 34 H 3.968797 3.301610 3.915500 11.020880 2.200229 35 H 2.738794 5.326831 7.091054 9.249820 2.805834 36 H 4.026968 5.484574 6.791581 11.007370 2.764863 37 H 3.217810 6.406405 7.851364 10.085434 3.493748 38 H 3.786501 2.055906 4.156770 9.704296 1.936180 39 H 5.210817 3.594020 4.926206 11.438425 2.719753 40 H 7.578242 5.772078 5.174897 15.036627 4.716179 41 H 7.525473 5.220680 5.626715 13.909456 4.717079 42 H 6.379065 3.225955 2.153001 13.021807 3.915752 43 H 3.357013 7.311807 8.652314 7.729774 5.766783 44 H 7.255083 2.101720 2.149503 12.309394 4.911039 45 H 4.091164 8.448637 10.111864 5.636388 7.096148 46 H 2.459736 5.888949 8.046315 5.656262 4.778672 47 H 5.841209 9.893484 11.741574 3.485127 8.892323 48 H 4.856250 7.842252 10.040142 3.488462 7.199212 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880435 3.858199 2.488043 0.000000 16 C 3.171036 3.063781 1.393136 3.862185 4.489377 17 C 3.541658 3.664612 1.395375 3.579295 4.885261 18 C 3.669506 4.401311 5.874587 4.267432 2.215917 19 C 4.442843 4.372988 2.449217 4.875411 5.823868 20 C 4.716279 4.820085 2.436296 4.643583 6.140054 21 C 4.798654 2.529242 3.432108 6.006208 5.384732 22 C 3.914215 4.489183 6.154696 4.777216 2.434980 23 C 5.055180 5.077907 2.789944 5.175268 6.508503 24 C 4.935917 5.541446 7.011361 5.306234 3.583361 25 C 5.598202 3.471735 4.012749 6.513953 6.175298 26 C 6.157341 6.691213 8.310001 6.564033 4.720323 27 C 5.214341 5.781944 7.010276 5.352279 4.120686 28 C 7.350054 7.825216 9.412494 7.635497 5.970009 29 C 6.577119 7.061036 8.282993 6.618008 5.506425 30 C 7.530211 7.986264 9.400738 7.658886 6.298234 31 C 8.913865 9.322475 10.708516 8.970377 7.718612 32 H 1.095456 2.815510 2.635180 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178206 2.633805 34 H 2.720570 1.090066 2.898678 4.204957 3.016099 35 H 2.157289 4.159191 3.523906 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724486 38 H 3.225056 2.442233 2.695899 3.756338 3.746035 39 H 3.721826 3.918864 2.131423 3.557607 4.902520 40 H 5.163575 5.044023 3.425809 5.672583 6.474502 41 H 5.596005 5.740927 3.423491 5.335043 6.995178 42 H 4.941347 2.862580 3.749740 6.234449 5.516280 43 H 4.949679 5.347224 7.150625 5.826810 3.494813 44 H 6.458217 4.454669 4.800695 7.240613 7.035141 45 H 6.334877 6.869378 8.579256 6.860082 4.840867 46 H 4.563496 5.166436 6.154524 4.605533 3.714927 47 H 8.289798 8.737395 10.402424 8.606030 6.867340 48 H 7.047273 7.494721 8.532604 6.957151 6.143621 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391783 8.104559 2.427061 0.000000 21 C 3.394961 4.195747 6.844045 4.125517 4.816331 22 C 6.639142 7.242889 1.368139 7.993702 8.514683 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899006 7.743034 1.474997 9.247841 9.114460 25 C 4.527841 4.169411 7.365625 5.127903 4.803180 26 C 9.115125 9.104222 2.508726 10.477593 10.471188 27 C 8.082048 7.508613 2.482249 9.381043 8.882696 28 C 10.308617 10.096289 3.779178 11.663075 11.475354 29 C 9.404219 8.678842 3.761689 10.685198 10.040835 30 C 10.438480 9.906798 4.267104 11.757774 11.281187 31 C 11.791813 11.131906 5.705547 13.095935 12.495370 32 H 2.764046 3.830459 4.316202 3.979250 4.793525 33 H 4.121999 4.472102 3.631390 5.449172 5.724151 34 H 2.942714 4.213790 4.647541 4.232423 5.214408 35 H 4.574232 3.785090 4.058061 5.594639 4.950619 36 H 3.412970 2.945404 5.332015 4.188488 3.798592 37 H 4.592674 4.580768 4.295295 5.549299 5.534433 38 H 3.968444 2.870969 4.904326 5.021767 4.184544 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325081 4.699094 7.065790 3.989967 5.210836 43 H 7.553124 8.277430 2.212196 8.898671 9.537217 44 H 5.402697 4.690322 8.109748 5.874971 5.208093 45 H 9.241024 9.497515 2.735846 10.605875 10.838474 46 H 7.309085 6.540150 2.667728 8.563882 7.903971 47 H 11.246897 11.131140 4.656918 12.609920 12.508637 48 H 9.742265 8.761489 4.632127 10.968184 10.089468 21 22 23 24 25 21 C 0.000000 22 C 6.814959 0.000000 23 C 4.762530 8.816475 0.000000 24 C 7.899869 2.538230 9.763687 0.000000 25 C 2.088677 7.687388 5.226499 8.133914 0.000000 26 C 8.985784 3.027866 11.067657 1.400670 9.300776 27 C 8.054594 3.765405 9.706137 1.400365 7.938699 28 C 10.055107 4.409333 12.168899 2.421337 10.166456 29 C 9.230014 4.947530 10.940307 2.420661 8.932905 30 C 10.165382 5.206670 12.111585 2.792280 9.999253 31 C 11.424111 6.621075 13.388475 4.230739 11.113303 32 H 4.774778 4.233518 4.826069 5.696568 5.926725 33 H 3.249330 3.803020 6.104450 4.653494 3.886818 34 H 2.645641 4.415195 5.193469 5.933299 4.133566 35 H 6.317822 4.859048 5.719926 4.845697 6.504864 36 H 5.992159 5.799841 4.319974 6.366723 6.458006 37 H 6.879275 4.684969 5.937870 5.333968 7.534749 38 H 3.772070 5.613353 5.072852 5.600869 3.255326 39 H 4.693284 7.213742 3.374146 7.351664 4.260204 40 H 4.572975 8.508086 2.162195 9.974887 5.821329 41 H 5.656959 9.384788 2.140186 9.782832 5.324181 42 H 1.081181 6.834430 4.883664 8.236881 3.149607 43 H 7.532354 1.079745 9.785395 2.942392 8.471203 44 H 3.132568 8.540019 5.760991 8.749219 1.080316 45 H 9.138251 2.733523 11.313534 2.160886 9.675726 46 H 7.405473 4.024581 8.792377 2.144887 7.173787 47 H 10.932776 5.075911 13.164984 3.406415 11.105910 48 H 9.554930 5.889504 11.091872 3.405839 9.030914 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808249 6.144746 8.076379 7.523529 8.388892 33 H 5.760616 4.917435 6.853154 6.159275 7.024238 34 H 6.967896 6.392484 8.195991 7.711666 8.523448 35 H 6.165402 4.640060 7.103074 5.822165 6.956037 36 H 7.644245 6.331781 8.697771 7.564977 8.663203 37 H 6.465315 5.532908 7.557235 6.772934 7.691340 38 H 6.941344 5.232750 7.797659 6.318412 7.526722 39 H 8.742541 6.938306 9.626660 8.016551 9.304284 40 H 11.146394 10.215074 12.380343 11.546059 12.563444 41 H 11.163744 9.421680 12.094707 10.501212 11.793713 42 H 9.253071 8.554370 10.402910 9.785233 10.644434 43 H 2.922152 4.302849 4.253109 5.302080 5.281327 44 H 9.922193 8.409802 10.686414 9.293976 10.398789 45 H 1.084805 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339761 0.000000 34 H 9.900892 2.572267 1.783362 0.000000 35 H 8.204483 3.061781 4.242462 4.689394 0.000000 36 H 9.946368 2.508469 4.738248 4.531339 1.778361 37 H 9.003849 2.491295 4.902256 4.834512 1.775070 38 H 8.704714 4.038027 2.551192 3.500765 3.436633 39 H 10.460685 4.280410 4.511957 4.671556 3.440648 40 H 13.928099 4.518465 6.127565 4.698528 6.484023 41 H 12.944101 5.765792 6.580100 6.222925 5.499916 42 H 11.950372 4.682606 3.642112 2.538437 6.704329 43 H 6.624260 5.171128 4.619728 5.177167 5.921567 44 H 11.423840 6.866482 4.775615 5.185165 7.119670 45 H 4.588548 6.831604 5.976452 6.978743 6.622257 46 H 4.604824 5.577387 4.406011 5.887779 3.797022 47 H 2.671638 8.955048 7.753374 9.040059 8.118651 48 H 2.672688 8.057889 6.640568 8.249605 6.050759 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058466 4.609626 2.411441 0.000000 40 H 5.016260 6.225293 5.995522 4.955059 0.000000 41 H 4.446377 6.218222 4.747154 2.505785 4.295408 42 H 6.217086 6.996824 4.581948 5.353520 4.200141 43 H 6.845617 5.663553 6.590818 8.268686 9.346270 44 H 7.142183 8.295275 3.773998 4.624572 6.596624 45 H 7.947735 6.665605 7.467819 9.247820 11.186757 46 H 5.509458 4.938392 4.305880 5.913585 9.449593 47 H 9.680422 8.464345 8.834327 10.687382 13.290154 48 H 7.817209 7.195503 6.406332 7.993907 11.885756 41 42 43 44 45 41 H 0.000000 42 H 6.137041 0.000000 43 H 10.426380 7.483095 0.000000 44 H 5.531116 4.165461 9.327009 0.000000 45 H 11.601969 9.283089 2.275993 10.376454 0.000000 46 H 8.397896 7.972660 4.767837 7.614123 4.292868 47 H 13.148662 11.233888 4.712746 11.635921 2.464324 48 H 10.445775 10.201502 6.321587 9.276634 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183957026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000073 -0.000003010 -0.000001651 2 9 0.000000015 -0.000002323 -0.000001015 3 9 0.000000097 0.000001183 -0.000001151 4 8 -0.000000028 0.000001364 0.000000449 5 7 -0.000000087 -0.000001019 0.000002456 6 7 0.000000084 -0.000000122 -0.000001050 7 7 -0.000000226 0.000000202 0.000003329 8 7 -0.000000422 -0.000001279 0.000004015 9 7 -0.000000036 0.000002638 0.000001252 10 6 0.000000000 0.000000003 -0.000000121 11 6 0.000000089 -0.000000400 -0.000001709 12 6 -0.000000138 -0.000001305 0.000001069 13 6 0.000000032 0.000000316 -0.000000373 14 6 0.000000193 0.000001007 -0.000002812 15 6 0.000000073 -0.000001048 -0.000001483 16 6 0.000000019 -0.000000862 -0.000000834 17 6 0.000000066 0.000001839 -0.000000212 18 6 0.000000066 -0.000001056 -0.000000915 19 6 0.000000101 -0.000000605 -0.000001071 20 6 0.000000060 0.000002142 -0.000000499 21 6 -0.000000188 -0.000001951 0.000002892 22 6 0.000000046 -0.000002677 -0.000001285 23 6 0.000000048 0.000000895 -0.000000901 24 6 0.000000005 -0.000000304 -0.000000480 25 6 -0.000000159 0.000000217 0.000004306 26 6 -0.000000088 -0.000001103 -0.000000564 27 6 -0.000000020 0.000001214 0.000000145 28 6 0.000000004 -0.000000411 0.000000061 29 6 -0.000000183 0.000002038 0.000000414 30 6 -0.000000095 0.000001201 0.000000459 31 6 0.000000261 0.000002058 0.000000743 32 1 0.000000119 -0.000001361 -0.000002229 33 1 -0.000000123 -0.000001341 0.000001420 34 1 -0.000000057 -0.000002451 0.000000560 35 1 0.000000177 0.000001916 -0.000002295 36 1 0.000000208 0.000001443 -0.000002996 37 1 0.000000264 0.000000653 -0.000003923 38 1 -0.000000055 0.000001477 0.000001538 39 1 0.000000043 0.000002773 0.000000065 40 1 0.000000060 -0.000001564 -0.000001422 41 1 0.000000074 0.000003306 -0.000000371 42 1 -0.000000206 -0.000003006 0.000002384 43 1 -0.000000004 -0.000003589 -0.000001165 44 1 -0.000000307 0.000000999 0.000005154 45 1 0.000000043 -0.000002266 -0.000001013 46 1 0.000000040 0.000001870 0.000000129 47 1 0.000000043 -0.000000944 -0.000000190 48 1 0.000000020 0.000003243 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000053 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 25 DE= -2.23D-11 DEPred=-3.78D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00252 0.00360 0.00394 0.00573 0.00744 Eigenvalues --- 0.00882 0.01028 0.01325 0.01423 0.01491 Eigenvalues --- 0.01604 0.01811 0.01907 0.02093 0.02112 Eigenvalues --- 0.02149 0.02155 0.02183 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02212 0.02218 0.02237 Eigenvalues --- 0.02251 0.02273 0.02280 0.02291 0.02343 Eigenvalues --- 0.02490 0.02516 0.02663 0.02789 0.03881 Eigenvalues --- 0.04307 0.04877 0.05183 0.05292 0.05548 Eigenvalues --- 0.05649 0.05749 0.05923 0.06692 0.06828 Eigenvalues --- 0.07431 0.08268 0.08291 0.09262 0.12633 Eigenvalues --- 0.14682 0.15394 0.15912 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16042 0.16065 0.16172 0.16346 0.16950 Eigenvalues --- 0.17738 0.19310 0.20908 0.21995 0.22259 Eigenvalues --- 0.22603 0.22869 0.23459 0.24029 0.24102 Eigenvalues --- 0.24395 0.24632 0.24903 0.25011 0.25033 Eigenvalues --- 0.25187 0.25609 0.25964 0.26160 0.27491 Eigenvalues --- 0.28432 0.28503 0.29358 0.30293 0.31584 Eigenvalues --- 0.32545 0.33168 0.33626 0.34039 0.34487 Eigenvalues --- 0.34565 0.34577 0.34623 0.34887 0.35206 Eigenvalues --- 0.35455 0.35480 0.35520 0.35574 0.35603 Eigenvalues --- 0.35635 0.35708 0.35921 0.36110 0.36265 Eigenvalues --- 0.36990 0.39852 0.40623 0.42015 0.42597 Eigenvalues --- 0.43018 0.43949 0.44479 0.45868 0.46253 Eigenvalues --- 0.46613 0.46715 0.47365 0.47500 0.47686 Eigenvalues --- 0.48031 0.49453 0.49615 0.50259 0.52484 Eigenvalues --- 0.52925 0.53681 0.55004 0.56684 0.61255 Eigenvalues --- 0.64276 0.65851 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.81630579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52423964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 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2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11825 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.474432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744528 -1.571572 2.611235 2 9 0 -3.549523 -0.897123 1.751089 3 9 0 -6.947288 -0.978550 -1.464766 4 8 0 -0.786409 0.288424 -1.238360 5 7 0 -2.180524 2.002271 0.773457 6 7 0 1.563254 -1.046919 0.241384 7 7 0 -1.974210 2.736726 -0.338727 8 7 0 -3.798890 3.473447 0.762168 9 7 0 8.678218 0.816139 -1.719466 10 6 0 -1.504054 -0.188473 -0.127699 11 6 0 -0.870761 -1.550150 0.279610 12 6 0 -1.369841 0.828219 1.031394 13 6 0 -2.977506 -0.400404 -0.488762 14 6 0 -0.778388 -2.495474 -0.920752 15 6 0 0.492174 -1.365259 0.895465 16 6 0 -3.933656 -0.749690 0.462346 17 6 0 -3.426573 -0.254436 -1.801813 18 6 0 2.659917 -0.941219 1.072570 19 6 0 -5.271454 -0.949389 0.170847 20 6 0 -4.760804 -0.446807 -2.148048 21 6 0 -3.278508 2.444676 1.407057 22 6 0 2.403275 -1.186818 2.393789 23 6 0 -5.659415 -0.790798 -1.151138 24 6 0 3.963371 -0.574831 0.487436 25 6 0 -2.968111 3.607886 -0.299744 26 6 0 5.148939 -0.668282 1.227416 27 6 0 4.018616 -0.122976 -0.836874 28 6 0 6.363561 -0.309467 0.665029 29 6 0 5.229461 0.236778 -1.409379 30 6 0 6.405818 0.145875 -0.657930 31 6 0 7.664665 0.517241 -1.246623 32 1 0 -1.528607 -1.982795 1.041241 33 1 0 -0.322150 1.130807 1.103930 34 1 0 -1.694239 0.405410 1.982310 35 1 0 -0.109023 -2.071984 -1.670093 36 1 0 -1.764324 -2.646650 -1.366279 37 1 0 -0.385595 -3.463927 -0.603849 38 1 0 -1.010257 1.228962 -1.350746 39 1 0 -2.700459 0.008081 -2.562250 40 1 0 -5.980411 -1.215616 0.944472 41 1 0 -5.107674 -0.334469 -3.168003 42 1 0 -3.645500 1.993846 2.318661 43 1 0 3.080945 -1.154954 3.233788 44 1 0 -3.090103 4.364759 -1.060891 45 1 0 5.128753 -1.036677 2.247553 46 1 0 3.098603 -0.057302 -1.405942 47 1 0 7.280481 -0.384717 1.238639 48 1 0 5.271275 0.588996 -2.433974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430982 0.000000 3 F 8.725222 4.679013 0.000000 4 O 4.541226 4.239944 6.293880 0.000000 5 N 4.970484 3.352075 6.051196 2.988015 0.000000 6 N 2.561594 5.333117 8.680147 3.081185 4.857627 7 N 5.886870 4.478146 6.308941 2.866076 1.348681 8 N 7.036612 4.487987 5.889985 4.818872 2.187143 9 N 9.348774 12.825664 15.730297 9.491528 11.204189 10 C 3.804056 2.866352 5.660457 1.405707 2.463545 11 C 2.836563 3.125293 6.347736 2.385729 3.818254 12 C 3.567275 2.871546 6.372060 2.404902 1.449875 13 C 4.983488 2.364501 4.128681 2.416048 2.828644 14 C 3.955730 4.168051 6.375919 2.801969 5.006600 15 C 1.746457 4.157710 7.814463 2.987081 4.300983 16 C 5.213312 1.352832 3.584427 3.724949 3.277736 17 C 6.213527 3.612655 3.610177 2.753660 3.643814 18 C 2.536444 6.246557 9.936692 4.327768 5.673048 19 C 6.521859 2.337722 2.341901 4.861448 4.316166 20 C 7.363733 4.107708 2.351667 4.142936 4.603371 21 C 5.810775 3.370374 5.781504 4.225897 1.342661 22 C 1.716613 5.994397 10.117552 5.054002 5.814377 23 C 7.468302 3.589690 1.338743 4.991845 4.858805 24 C 3.983085 7.625239 11.091284 5.126791 6.668636 25 C 7.006016 4.983880 6.182760 4.081623 2.085677 26 C 4.704224 8.717215 12.396081 6.497976 7.814024 27 C 4.970668 8.035769 11.017137 4.839288 6.748272 28 C 6.078993 9.989700 13.496756 7.423102 8.851965 29 C 6.288886 9.399194 12.237374 6.018522 7.923990 30 C 6.759235 10.295631 13.424633 7.217017 8.900581 31 C 8.193565 11.693789 14.689934 8.454175 10.159419 32 H 2.793050 2.401389 6.053981 3.302404 4.046907 33 H 3.273014 3.866167 7.412156 2.532088 2.078995 34 H 3.201810 2.278625 6.433677 3.348217 2.061011 35 H 4.394170 4.992176 6.928177 2.493345 5.182819 36 H 4.823976 3.995718 5.445675 3.096344 5.134604 37 H 3.898069 4.705811 7.069237 3.826669 5.915917 38 H 5.159413 4.537563 6.335175 0.973319 2.545539 39 H 6.413125 4.488339 4.495939 2.344113 3.920978 40 H 6.937551 2.580947 2.606814 5.831342 4.982287 41 H 8.317348 5.190557 2.588443 4.773348 5.437248 42 H 5.663052 2.947720 5.835346 4.871885 2.129291 43 H 2.453566 6.799116 11.075784 6.086039 6.610927 44 H 7.964227 5.983786 6.602419 4.685617 3.126261 45 H 4.431682 8.693585 12.633901 6.992612 8.051938 46 H 4.896161 7.407409 10.088215 3.903963 6.071309 47 H 6.783165 10.854222 14.494497 8.465421 9.768558 48 H 7.114325 9.875717 12.356774 6.181858 8.234942 6 7 8 9 10 6 N 0.000000 7 N 5.212116 0.000000 8 N 7.032604 2.254814 0.000000 9 N 7.611743 10.911889 12.996078 0.000000 10 C 3.206482 2.970247 4.412232 10.354788 0.000000 11 C 2.485787 4.469591 5.834666 10.038856 1.555997 12 C 3.569776 2.425880 3.601388 10.417815 1.547634 13 C 4.644308 3.297074 4.152857 11.783485 1.531778 14 C 2.988672 5.398580 6.898092 10.051474 2.545148 15 C 1.294750 4.942930 6.468699 8.866098 2.533104 16 C 5.509373 4.078754 4.235911 12.894630 2.562437 17 C 5.449868 3.632771 4.539794 12.152320 2.550116 18 C 1.380113 6.082283 7.829547 6.863215 4.398400 19 C 6.835768 4.971813 4.698892 14.187450 3.855052 20 C 6.786991 4.601481 4.976247 13.505038 3.841220 21 C 6.082161 2.198692 1.321003 12.465575 3.526703 22 C 2.314747 6.482532 7.927617 7.765669 4.756240 23 C 7.360140 5.165672 5.030515 14.438593 4.321718 24 C 2.458449 6.848637 8.758809 5.388413 5.515469 25 C 6.518688 1.322225 1.354964 12.060118 4.072518 26 C 3.738016 8.048984 9.870868 4.831504 6.806531 27 C 2.836391 6.658829 8.752405 4.834542 5.568402 28 C 4.875065 8.933379 10.844137 3.508624 7.908377 29 C 4.220660 7.699929 9.833757 3.510803 6.867588 30 C 5.067736 8.777201 10.827071 2.596135 7.934671 31 C 6.472092 9.932689 12.007810 1.157675 9.263662 32 H 3.327948 4.937281 5.916303 10.937770 2.141638 33 H 3.006862 2.718371 4.206244 9.438072 2.157384 34 H 3.968796 3.301610 3.915502 11.020876 2.200228 35 H 2.738798 5.326833 7.091038 9.249827 2.805834 36 H 4.026972 5.484583 6.791564 11.007377 2.764861 37 H 3.217819 6.406410 7.851353 10.085448 3.493747 38 H 3.786485 2.055904 4.156753 9.704274 1.936181 39 H 5.210819 3.594022 4.926162 11.438424 2.719753 40 H 7.578237 5.772109 5.174898 15.036622 4.716179 41 H 7.525476 5.220693 5.626667 13.909457 4.717080 42 H 6.379063 3.225955 2.153001 13.021808 3.915735 43 H 3.357013 7.311814 8.652348 7.729773 5.766792 44 H 7.255060 2.101720 2.149503 12.309338 4.911040 45 H 4.091161 8.448639 10.111894 5.636388 7.096154 46 H 2.459740 5.888885 8.046260 5.656263 4.778656 47 H 5.841208 9.893472 11.741589 3.485127 8.892325 48 H 4.856251 7.842185 10.040084 3.488463 7.199198 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880437 3.858200 2.488043 0.000000 16 C 3.171033 3.063782 1.393136 3.862180 4.489375 17 C 3.541662 3.664608 1.395375 3.579303 4.885265 18 C 3.669506 4.401312 5.874587 4.267433 2.215917 19 C 4.442841 4.372988 2.449217 4.875408 5.823866 20 C 4.716283 4.820081 2.436296 4.643591 6.140058 21 C 4.798647 2.529242 3.432085 6.006195 5.384734 22 C 3.914215 4.489198 6.154702 4.777211 2.434980 23 C 5.055181 5.077904 2.789943 5.175270 6.508504 24 C 4.935917 5.541443 7.011360 5.306237 3.583361 25 C 5.598201 3.471735 4.012755 6.513950 6.175294 26 C 6.157339 6.691221 8.310003 6.564028 4.720322 27 C 5.214343 5.781925 7.010269 5.352292 4.120687 28 C 7.350052 7.825219 9.412494 7.635494 5.970008 29 C 6.577120 7.061017 8.282985 6.618022 5.506426 30 C 7.530212 7.986255 9.400734 7.658891 6.298234 31 C 8.913865 9.322465 10.708512 8.970384 7.718613 32 H 1.095456 2.815511 2.635181 2.162194 2.118054 33 H 2.857973 1.092921 3.454301 4.178206 2.633804 34 H 2.720573 1.090066 2.898673 4.204959 3.016106 35 H 2.157289 4.159191 3.523907 1.090369 2.728184 36 H 2.170189 4.240185 2.699531 1.092437 3.442272 37 H 2.162968 4.697369 4.014527 1.092069 2.724487 38 H 3.225055 2.442229 2.695907 3.756339 3.746030 39 H 3.721833 3.918858 2.131423 3.557620 4.902525 40 H 5.163572 5.044024 3.425809 5.672578 6.474500 41 H 5.596011 5.740921 3.423491 5.335054 6.995184 42 H 4.941337 2.862581 3.749703 6.234431 5.516286 43 H 4.949680 5.347243 7.150633 5.826804 3.494813 44 H 6.458217 4.454668 4.800707 7.240612 7.035135 45 H 6.334874 6.869396 8.579260 6.860070 4.840865 46 H 4.563500 5.166405 6.154513 4.605557 3.714929 47 H 8.289796 8.737404 10.402426 8.606023 6.867339 48 H 7.047276 7.494693 8.532594 6.957171 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766026 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394948 4.195709 6.844052 4.125497 4.816290 22 C 6.639146 7.242896 1.368139 7.993705 8.514690 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899003 7.743035 1.474997 9.247839 9.114462 25 C 4.527861 4.169404 7.365615 5.127924 4.803177 26 C 9.115125 9.104225 2.508726 10.477593 10.471191 27 C 8.082040 7.508610 2.482249 9.381037 8.882695 28 C 10.308616 10.096290 3.779178 11.663074 11.475356 29 C 9.404211 8.678838 3.761689 10.685192 10.040833 30 C 10.438475 9.906797 4.267104 11.757770 11.281187 31 C 11.791808 11.131904 5.705547 13.095931 12.495369 32 H 2.764042 3.830464 4.316201 3.979248 4.793530 33 H 4.121999 4.472101 3.631390 5.449172 5.724150 34 H 2.942709 4.213783 4.647549 4.232416 5.214399 35 H 4.574229 3.785099 4.058061 5.594638 4.950628 36 H 3.412964 2.945412 5.332016 4.188485 3.798601 37 H 4.592668 4.580776 4.295297 5.549295 5.534440 38 H 3.968453 2.870978 4.904316 5.021778 4.184555 39 H 3.353083 1.083707 6.545740 3.872542 2.150235 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325046 4.699043 7.065807 3.989921 5.210776 43 H 7.553129 8.277439 2.212196 8.898676 9.537225 44 H 5.402723 4.690324 8.109733 5.875001 5.208101 45 H 9.241027 9.497519 2.735845 10.605877 10.838478 46 H 7.309074 6.540145 2.667729 8.563873 7.903968 47 H 11.246898 11.131142 4.656918 12.609921 12.508639 48 H 9.742254 8.761482 4.632127 10.968175 10.089463 21 22 23 24 25 21 C 0.000000 22 C 6.814987 0.000000 23 C 4.762496 8.816480 0.000000 24 C 7.899869 2.538230 9.763687 0.000000 25 C 2.088677 7.687398 5.226510 8.133893 0.000000 26 C 8.985802 3.027867 11.067658 1.400670 9.300771 27 C 8.054568 3.765405 9.706133 1.400365 7.938651 28 C 10.055118 4.409334 12.168899 2.421337 10.166442 29 C 9.229986 4.947529 10.940302 2.420661 8.932852 30 C 10.165373 5.206669 12.111583 2.792280 9.999217 31 C 11.424100 6.621076 13.388472 4.230740 11.113262 32 H 4.774774 4.233517 4.826070 5.696568 5.926729 33 H 3.249337 3.803033 6.104449 4.653488 3.886815 34 H 2.645644 4.415216 5.193460 5.933302 4.133567 35 H 6.317808 4.859043 5.719930 4.845698 6.504857 36 H 5.992140 5.799837 4.319977 6.366725 6.458004 37 H 6.879264 4.684960 5.937872 5.333974 7.534747 38 H 3.772055 5.613353 5.072863 5.600853 3.255315 39 H 4.693243 7.213751 3.374146 7.351666 4.260184 40 H 4.572964 8.508087 2.162196 9.974883 5.821356 41 H 5.656913 9.384796 2.140186 9.782835 5.324172 42 H 1.081181 6.834468 4.883606 8.236893 3.149607 43 H 7.532391 1.079745 9.785401 2.942391 8.471220 44 H 3.132568 8.540025 5.761013 8.749192 1.080316 45 H 9.138287 2.733524 11.313537 2.160886 9.675737 46 H 7.405430 4.024580 8.792372 2.144887 7.173722 47 H 10.932798 5.075911 13.164985 3.406415 11.105905 48 H 9.554886 5.889502 11.091866 3.405840 9.030843 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438461 32 H 6.808247 6.144748 8.076378 7.523531 8.388892 33 H 5.760624 4.917411 6.853156 6.159252 7.024228 34 H 6.967910 6.392472 8.196001 7.711654 8.523447 35 H 6.165396 4.640075 7.103071 5.822179 6.956042 36 H 7.644240 6.331793 8.697768 7.564989 8.663208 37 H 6.465310 5.532931 7.557233 6.772957 7.691351 38 H 6.941336 5.232720 7.797648 6.318382 7.526701 39 H 8.742545 6.938304 9.626662 8.016548 9.304284 40 H 11.146393 10.215067 12.380341 11.546051 12.563439 41 H 11.163747 9.421680 12.094710 10.501211 11.793714 42 H 9.253102 8.554356 10.402935 9.785218 10.644439 43 H 2.922153 4.302847 4.253110 5.302079 5.281326 44 H 9.922180 8.409746 10.686391 9.293912 10.398743 45 H 1.084806 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875052 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406486 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348100 3.339758 0.000000 34 H 9.900889 2.572269 1.783363 0.000000 35 H 8.204489 3.061781 4.242464 4.689396 0.000000 36 H 9.946374 2.508469 4.738247 4.531339 1.778361 37 H 9.003862 2.491295 4.902256 4.834515 1.775070 38 H 8.704692 4.038027 2.551188 3.500761 3.436633 39 H 10.460684 4.280416 4.511956 4.671549 3.440662 40 H 13.928094 4.518461 6.127565 4.698521 6.484020 41 H 12.944101 5.765798 6.580098 6.222916 5.499928 42 H 11.950374 4.682597 3.642124 2.538441 6.704312 43 H 6.624259 5.171127 4.619745 5.177192 5.921561 44 H 11.423787 6.866488 4.775611 5.185166 7.119664 45 H 4.588549 6.831601 5.976470 6.978767 6.622243 46 H 4.604825 5.577391 4.405974 5.887757 3.797049 47 H 2.671639 8.955046 7.753383 9.040074 8.118643 48 H 2.672689 8.057892 6.640537 8.249585 6.050780 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948319 4.792835 0.000000 39 H 3.058478 4.609639 2.411446 0.000000 40 H 5.016255 6.225285 5.995533 4.955059 0.000000 41 H 4.446389 6.218234 4.747164 2.505786 4.295409 42 H 6.217058 6.996809 4.581932 5.353471 4.200102 43 H 6.845612 5.663542 6.590822 8.268696 9.346273 44 H 7.142185 8.295274 3.773990 4.624559 6.596661 45 H 7.947724 6.665588 7.467819 9.247826 11.186758 46 H 5.509479 4.938429 4.305839 5.913581 9.449583 47 H 9.680415 8.464338 8.834320 10.687385 13.290154 48 H 7.817227 7.195535 6.406293 7.993902 11.885746 41 42 43 44 45 41 H 0.000000 42 H 6.136977 0.000000 43 H 10.426389 7.483145 0.000000 44 H 5.531117 4.165460 9.327021 0.000000 45 H 11.601973 9.283137 2.275998 10.376459 0.000000 46 H 8.397896 7.972628 4.767834 7.614050 4.292868 47 H 13.148665 11.233925 4.712747 11.635908 2.464324 48 H 10.445773 10.201472 6.321585 9.276550 4.957805 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619908 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185328433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1664 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3146 598. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000173 -0.000003081 -0.000001559 2 9 0.000000013 -0.000002340 -0.000000922 3 9 0.000000213 0.000001209 -0.000001112 4 8 0.000000066 0.000001393 0.000000662 5 7 -0.000000028 -0.000001035 0.000002318 6 7 0.000000084 -0.000000275 -0.000001209 7 7 -0.000000269 0.000000343 0.000003160 8 7 -0.000000046 -0.000001043 0.000004431 9 7 0.000000029 0.000002663 0.000001161 10 6 -0.000000003 -0.000000019 -0.000000339 11 6 0.000000061 -0.000000372 -0.000001789 12 6 -0.000000003 -0.000001478 0.000001098 13 6 0.000000175 0.000000435 -0.000000285 14 6 0.000000245 0.000001062 -0.000002791 15 6 -0.000000007 -0.000001000 -0.000001551 16 6 -0.000000028 -0.000000879 -0.000000922 17 6 -0.000000030 0.000001815 -0.000000207 18 6 0.000000153 -0.000001162 -0.000000929 19 6 0.000000084 -0.000000590 -0.000001044 20 6 0.000000139 0.000002144 -0.000000419 21 6 -0.000000575 -0.000001731 0.000002993 22 6 -0.000000082 -0.000002505 -0.000001241 23 6 -0.000000086 0.000000884 -0.000001060 24 6 -0.000000008 -0.000000259 -0.000000503 25 6 -0.000000350 -0.000000165 0.000004065 26 6 -0.000000119 -0.000001110 -0.000000540 27 6 0.000000028 0.000001181 0.000000231 28 6 0.000000201 -0.000000164 -0.000000291 29 6 0.000000087 0.000001994 0.000000467 30 6 -0.000000045 0.000001194 0.000000463 31 6 -0.000000132 0.000001911 0.000001071 32 1 0.000000087 -0.000001348 -0.000002240 33 1 -0.000000139 -0.000001318 0.000001411 34 1 -0.000000068 -0.000002495 0.000000586 35 1 0.000000157 0.000001903 -0.000002277 36 1 0.000000206 0.000001442 -0.000002991 37 1 0.000000275 0.000000639 -0.000003914 38 1 -0.000000136 0.000001463 0.000001503 39 1 0.000000018 0.000002727 0.000000051 40 1 0.000000032 -0.000001552 -0.000001448 41 1 0.000000083 0.000003288 -0.000000331 42 1 -0.000000119 -0.000003049 0.000002386 43 1 -0.000000030 -0.000003535 -0.000001141 44 1 -0.000000271 0.000000966 0.000005165 45 1 0.000000005 -0.000002214 -0.000001010 46 1 -0.000000030 0.000001790 0.000000111 47 1 -0.000000038 -0.000000875 -0.000000231 48 1 0.000000029 0.000003146 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000115 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 26 DE= -4.55D-13 DEPred=-1.47D-11 R= 3.08D-02 Trust test= 3.08D-02 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00238 0.00297 0.00398 0.00597 0.00732 Eigenvalues --- 0.00894 0.01028 0.01328 0.01431 0.01498 Eigenvalues --- 0.01632 0.01812 0.01918 0.02093 0.02112 Eigenvalues --- 0.02149 0.02154 0.02181 0.02187 0.02194 Eigenvalues --- 0.02201 0.02211 0.02212 0.02218 0.02237 Eigenvalues --- 0.02253 0.02273 0.02280 0.02292 0.02358 Eigenvalues --- 0.02493 0.02521 0.02788 0.02793 0.03880 Eigenvalues --- 0.04295 0.04876 0.05178 0.05327 0.05546 Eigenvalues --- 0.05649 0.05750 0.05924 0.06740 0.06900 Eigenvalues --- 0.07477 0.08224 0.08322 0.09270 0.12653 Eigenvalues --- 0.14667 0.15459 0.15905 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16009 Eigenvalues --- 0.16041 0.16060 0.16173 0.16354 0.16989 Eigenvalues --- 0.17668 0.19378 0.20960 0.21992 0.22276 Eigenvalues --- 0.22612 0.22947 0.23453 0.24032 0.24095 Eigenvalues --- 0.24326 0.24582 0.24907 0.25004 0.25098 Eigenvalues --- 0.25212 0.25580 0.25952 0.26166 0.27550 Eigenvalues --- 0.28395 0.28592 0.29392 0.30286 0.31588 Eigenvalues --- 0.32380 0.33160 0.33688 0.34096 0.34486 Eigenvalues --- 0.34553 0.34576 0.34602 0.34881 0.35209 Eigenvalues --- 0.35450 0.35480 0.35520 0.35575 0.35597 Eigenvalues --- 0.35639 0.35710 0.35916 0.36103 0.36260 Eigenvalues --- 0.37089 0.39877 0.40633 0.42008 0.42585 Eigenvalues --- 0.43029 0.43991 0.44611 0.45845 0.46254 Eigenvalues --- 0.46628 0.46786 0.47405 0.47494 0.47691 Eigenvalues --- 0.48029 0.49446 0.49600 0.50239 0.52438 Eigenvalues --- 0.52894 0.53719 0.55078 0.56653 0.61270 Eigenvalues --- 0.64023 0.65819 1.29789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.37579356D-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= 2.37605911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13339 0.00000 0.00000 0.00001 0.00001 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.88201 0.00000 0.00000 -0.00002 -0.00002 -2.88203 D6 -0.80306 -0.00000 0.00000 -0.00002 -0.00002 -0.80308 D7 1.32073 -0.00000 0.00000 -0.00002 -0.00002 1.32071 D8 3.02903 -0.00000 0.00000 0.00003 0.00003 3.02905 D9 0.01517 -0.00000 0.00000 -0.00001 -0.00001 0.01517 D10 -1.02212 0.00000 0.00000 0.00003 0.00003 -1.02209 D11 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0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.025016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571577 2.611219 2 9 0 -3.549522 -0.897115 1.751080 3 9 0 -6.947293 -0.978545 -1.464770 4 8 0 -0.786411 0.288427 -1.238372 5 7 0 -2.180521 2.002260 0.773468 6 7 0 1.563253 -1.046931 0.241371 7 7 0 -1.974242 2.736708 -0.338726 8 7 0 -3.798848 3.473479 0.762258 9 7 0 8.678222 0.816136 -1.719452 10 6 0 -1.504054 -0.188476 -0.127713 11 6 0 -0.870764 -1.550157 0.279586 12 6 0 -1.369834 0.828206 1.031387 13 6 0 -2.977508 -0.400403 -0.488773 14 6 0 -0.778388 -2.495473 -0.920783 15 6 0 0.492169 -1.365270 0.895447 16 6 0 -3.933657 -0.749684 0.462337 17 6 0 -3.426576 -0.254440 -1.801824 18 6 0 2.659910 -0.941222 1.072563 19 6 0 -5.271456 -0.949382 0.170840 20 6 0 -4.760808 -0.446810 -2.148057 21 6 0 -3.278461 2.444695 1.407122 22 6 0 2.403261 -1.186815 2.393782 23 6 0 -5.659418 -0.790795 -1.151145 24 6 0 3.963367 -0.574832 0.487435 25 6 0 -2.968120 3.607891 -0.299698 26 6 0 5.148922 -0.668203 1.227445 27 6 0 4.018627 -0.123055 -0.836901 28 6 0 6.363546 -0.309388 0.665063 29 6 0 5.229474 0.236698 -1.409403 30 6 0 6.405818 0.145873 -0.657924 31 6 0 7.664667 0.517238 -1.246613 32 1 0 -1.528612 -1.982807 1.041212 33 1 0 -0.322142 1.130794 1.103917 34 1 0 -1.694224 0.405388 1.982302 35 1 0 -0.109023 -2.071977 -1.670120 36 1 0 -1.764324 -2.646647 -1.366312 37 1 0 -0.385594 -3.463928 -0.603886 38 1 0 -1.010274 1.228961 -1.350760 39 1 0 -2.700463 0.008072 -2.562263 40 1 0 -5.980413 -1.215604 0.944467 41 1 0 -5.107679 -0.334476 -3.168012 42 1 0 -3.645420 1.993877 2.318745 43 1 0 3.080924 -1.154947 3.233785 44 1 0 -3.090130 4.364765 -1.060841 45 1 0 5.128725 -1.036532 2.247607 46 1 0 3.098624 -0.057440 -1.405993 47 1 0 7.280455 -0.384576 1.238697 48 1 0 5.271301 0.588853 -2.434019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725209 4.679014 0.000000 4 O 4.541222 4.239943 6.293880 0.000000 5 N 4.970460 3.352054 6.051199 2.988020 0.000000 6 N 2.561594 5.333117 8.680149 3.081192 4.857627 7 N 5.886860 4.478110 6.308907 2.866074 1.348681 8 N 7.036574 4.487987 5.890066 4.818906 2.187142 9 N 9.348775 12.825660 15.730304 9.491533 11.204189 10 C 3.804047 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347734 2.385730 3.818253 12 C 3.567253 2.871539 6.372064 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416049 2.828645 14 C 3.955736 4.168067 6.375922 2.801969 5.006602 15 C 1.746457 4.157709 7.814460 2.987084 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213517 3.612655 3.610177 2.753662 3.643827 18 C 2.536445 6.246550 9.936690 4.327770 5.673035 19 C 6.521846 2.337722 2.341901 4.861448 4.316159 20 C 7.363721 4.107708 2.351667 4.142937 4.603383 21 C 5.810733 3.370382 5.781580 4.225925 1.342661 22 C 1.716613 5.994382 10.117542 5.053998 5.814351 23 C 7.468290 3.589690 1.338742 4.991846 4.858808 24 C 3.983086 7.625232 11.091284 5.126794 6.668626 25 C 7.005996 4.983854 6.182767 4.081643 2.085677 26 C 4.704224 8.717197 12.396078 6.497968 7.813975 27 C 4.970670 8.035776 11.017145 4.839307 6.748310 28 C 6.078993 9.989683 13.496755 7.423095 8.851924 29 C 6.288889 9.399200 12.237383 6.018539 7.924025 30 C 6.759237 10.295626 13.424637 7.217022 8.900577 31 C 8.193566 11.693785 14.689940 8.454180 10.159417 32 H 2.793051 2.401399 6.053973 3.302404 4.046904 33 H 3.272999 3.866163 7.412158 2.532084 2.078996 34 H 3.201777 2.278620 6.433685 3.348216 2.061010 35 H 4.394176 4.992188 6.928182 2.493345 5.182821 36 H 4.823981 3.995739 5.445680 3.096343 5.134609 37 H 3.898081 4.705830 7.069239 3.826669 5.915917 38 H 5.159415 4.537554 6.335162 0.973319 2.545548 39 H 6.413117 4.488340 4.495939 2.344115 3.920998 40 H 6.937537 2.580947 2.606814 5.831342 4.982275 41 H 8.317337 5.190557 2.588443 4.773350 5.437265 42 H 5.662996 2.947757 5.835464 4.871917 2.129291 43 H 2.453565 6.799096 11.075770 6.086034 6.610895 44 H 7.964212 5.983755 6.602410 4.685634 3.126261 45 H 4.431681 8.693558 12.633895 6.992597 8.051859 46 H 4.896165 7.407429 10.088227 3.904001 6.071391 47 H 6.783164 10.854199 14.494493 8.465408 9.768495 48 H 7.114329 9.875731 12.356788 6.181885 8.235007 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611743 10.911919 12.996062 0.000000 10 C 3.206485 2.970236 4.412260 10.354788 0.000000 11 C 2.485787 4.469584 5.834687 10.038856 1.555997 12 C 3.569771 2.425881 3.601390 10.417806 1.547634 13 C 4.644311 3.297048 4.152908 11.783488 1.531778 14 C 2.988672 5.398571 6.898130 10.051473 2.545149 15 C 1.294749 4.942933 6.468699 8.866098 2.533103 16 C 5.509375 4.078717 4.235945 12.894630 2.562437 17 C 5.449871 3.632753 4.539877 12.152327 2.550116 18 C 1.380113 6.082291 7.829523 6.863216 4.398397 19 C 6.835769 4.971774 4.698941 14.187452 3.855052 20 C 6.786993 4.601458 4.976341 13.505046 3.841220 21 C 6.082156 2.198692 1.321003 12.465550 3.526731 22 C 2.314747 6.482527 7.927570 7.765671 4.756231 23 C 7.360142 5.165638 5.030593 14.438599 4.321718 24 C 2.458449 6.848652 8.758786 5.388413 5.515467 25 C 6.518702 1.322225 1.354963 12.060136 4.072527 26 C 3.738021 8.048961 9.870791 4.831503 6.806518 27 C 2.836385 6.658896 8.752444 4.834542 5.568415 28 C 4.875069 8.933364 10.844067 3.508624 7.908366 29 C 4.220656 7.699995 9.833792 3.510803 6.867599 30 C 5.067736 8.777227 10.827053 2.596135 7.934670 31 C 6.472092 9.932717 12.007793 1.157674 9.263662 32 H 3.327948 4.937269 5.916320 10.937769 2.141637 33 H 3.006857 2.718384 4.206232 9.438060 2.157383 34 H 3.968782 3.301610 3.915498 11.020859 2.200228 35 H 2.738799 5.326828 7.091076 9.249827 2.805834 36 H 4.026972 5.484570 6.791616 11.007376 2.764864 37 H 3.217815 6.406402 7.851386 10.085444 3.493748 38 H 3.786503 2.055905 4.156784 9.704293 1.936180 39 H 5.210822 3.594018 4.926250 11.438433 2.719753 40 H 7.578238 5.772067 5.174932 15.036622 4.716179 41 H 7.525478 5.220676 5.626774 13.909468 4.717080 42 H 6.379049 3.225955 2.153001 13.021761 3.915772 43 H 3.357013 7.311807 8.652285 7.729778 5.766781 44 H 7.255080 2.101720 2.149503 12.309373 4.911046 45 H 4.091171 8.448585 10.111776 5.636387 7.096133 46 H 2.459728 5.888997 8.046355 5.656262 4.778684 47 H 5.841213 9.893437 11.741488 3.485127 8.892308 48 H 4.856245 7.842284 10.040162 3.488463 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171037 3.063780 1.393136 3.862192 4.489373 17 C 3.541657 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401296 5.874585 4.267437 2.215917 19 C 4.442843 4.372987 2.449217 4.875418 5.823865 20 C 4.716278 4.820087 2.436296 4.643586 6.140054 21 C 4.798665 2.529243 3.432139 6.006227 5.384728 22 C 3.914215 4.489173 6.154693 4.777218 2.434979 23 C 5.055179 5.077907 2.789943 5.175273 6.508501 24 C 4.935917 5.541428 7.011359 5.306240 3.583361 25 C 5.598209 3.471737 4.012763 6.513964 6.175298 26 C 6.157345 6.691178 8.309994 6.564054 4.720325 27 C 5.214337 5.781947 7.010280 5.352267 4.120684 28 C 7.350057 7.825182 9.412487 7.635515 5.970011 29 C 6.577115 7.061034 8.282996 6.618000 5.506423 30 C 7.530211 7.986245 9.400736 7.658892 6.298234 31 C 8.913865 9.322456 10.708514 8.970383 7.718613 32 H 1.095456 2.815510 2.635177 2.162195 2.118054 33 H 2.857972 1.092922 3.454301 4.178203 2.633799 34 H 2.720568 1.090066 2.898677 4.204956 3.016091 35 H 2.157289 4.159188 3.523911 1.090369 2.728186 36 H 2.170189 4.240187 2.699537 1.092437 3.442272 37 H 2.162968 4.697367 4.014530 1.092069 2.724487 38 H 3.225057 2.442235 2.695897 3.756336 3.746040 39 H 3.721825 3.918866 2.131423 3.557606 4.902522 40 H 5.163575 5.044021 3.425809 5.672590 6.474498 41 H 5.596004 5.740929 3.423491 5.335045 6.995179 42 H 4.941363 2.862581 3.749779 6.234474 5.516275 43 H 4.949679 5.347215 7.150621 5.826812 3.494812 44 H 6.458223 4.454670 4.800706 7.240624 7.035143 45 H 6.334886 6.869331 8.579246 6.860116 4.840873 46 H 4.563488 5.166459 6.154535 4.605503 3.714922 47 H 8.289803 8.737352 10.402414 8.606056 6.867343 48 H 7.047267 7.494731 8.532611 6.957132 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383675 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394990 4.195784 6.844020 4.125552 4.816374 22 C 6.639134 7.242889 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247836 9.114463 25 C 4.527849 4.169433 7.365613 5.127914 4.803204 26 C 9.115113 9.104222 2.508726 10.477584 10.471189 27 C 8.082049 7.508621 2.482250 9.381045 8.882704 28 C 10.308606 10.096289 3.779178 11.663067 11.475356 29 C 9.404219 8.678849 3.761690 10.685200 10.040844 30 C 10.438475 9.906802 4.267105 11.757770 11.281193 31 C 11.791808 11.131911 5.705548 13.095932 12.495376 32 H 2.764043 3.830454 4.316202 3.979246 4.793519 33 H 4.121997 4.472104 3.631373 5.449172 5.724153 34 H 2.942710 4.213790 4.647523 4.232420 5.214408 35 H 4.574239 3.785096 4.058067 5.594647 4.950626 36 H 3.412980 2.945405 5.332020 4.188499 3.798596 37 H 4.592680 4.580769 4.295302 5.549306 5.534435 38 H 3.968442 2.870968 4.904329 5.021765 4.184543 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325125 4.699139 7.065760 3.990020 5.210889 43 H 7.553113 8.277430 2.212196 8.898660 9.537214 44 H 5.402703 4.690342 8.109740 5.874979 5.208115 45 H 9.241009 9.497513 2.735847 10.605863 10.838474 46 H 7.309093 6.540163 2.667729 8.563890 7.903983 47 H 11.246882 11.131138 4.656918 12.609909 12.508637 48 H 9.742269 8.761500 4.632128 10.968189 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762571 8.816469 0.000000 24 C 7.899838 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226518 8.133896 0.000000 26 C 8.985722 3.027863 11.067653 1.400670 9.300727 27 C 8.054593 3.765410 9.706142 1.400365 7.938714 28 C 10.055045 4.409332 12.168896 2.421337 10.166407 29 C 9.230007 4.947533 10.940312 2.420661 8.932914 30 C 10.165345 5.206672 12.111587 2.792280 9.999230 31 C 11.424073 6.621078 13.388477 4.230740 11.113278 32 H 4.774791 4.233517 4.826063 5.696568 5.926730 33 H 3.249321 3.803010 6.104451 4.653472 3.886817 34 H 2.645639 4.415180 5.193467 5.933279 4.133565 35 H 6.317838 4.859051 5.719935 4.845703 6.504875 36 H 5.992188 5.799843 4.319982 6.366729 6.458022 37 H 6.879292 4.684972 5.937875 5.333977 7.534759 38 H 3.772081 5.613358 5.072850 5.600869 3.255335 39 H 4.693318 7.213746 3.374146 7.351670 4.260228 40 H 4.573006 8.508074 2.162196 9.974879 5.821336 41 H 5.657003 9.384788 2.140186 9.782839 5.324209 42 H 1.081181 6.834396 4.883720 8.236844 3.149606 43 H 7.532324 1.079745 9.785387 2.942394 8.471190 44 H 3.132567 8.540012 5.761006 8.749206 1.080316 45 H 9.138169 2.733516 11.313529 2.160887 9.675657 46 H 7.405505 4.024588 8.792387 2.144887 7.173837 47 H 10.932696 5.075907 13.164979 3.406415 11.105843 48 H 9.554943 5.889509 11.091880 3.405840 9.030945 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808254 6.144741 8.076383 7.523526 8.388892 33 H 5.760573 4.917438 6.853112 6.159272 7.024215 34 H 6.967859 6.392482 8.195956 7.711661 8.523428 35 H 6.165423 4.640048 7.103093 5.822156 6.956044 36 H 7.644265 6.331770 8.697788 7.564968 8.663209 37 H 6.465347 5.532892 7.557264 6.772922 7.691349 38 H 6.941331 5.232766 7.797645 6.318424 7.526720 39 H 8.742544 6.938316 9.626664 8.016561 9.304291 40 H 11.146381 10.215074 12.380331 11.546058 12.563438 41 H 11.163749 9.421690 12.094713 10.501223 11.793722 42 H 9.253003 8.554363 10.402841 9.785219 10.644391 43 H 2.922146 4.302857 4.253106 5.302088 5.281330 44 H 9.922148 8.409822 10.686367 9.293991 10.398770 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406485 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348088 3.339762 0.000000 34 H 9.900871 2.572266 1.783362 0.000000 35 H 8.204489 3.061781 4.242457 4.689391 0.000000 36 H 9.946375 2.508469 4.738246 4.531341 1.778361 37 H 9.003859 2.491296 4.902253 4.834510 1.775070 38 H 8.704711 4.038026 2.551196 3.500766 3.436631 39 H 10.460693 4.280404 4.511961 4.671557 3.440651 40 H 13.928093 4.518461 6.127563 4.698524 6.484031 41 H 12.944111 5.765785 6.580103 6.222925 5.499923 42 H 11.950327 4.682625 3.642100 2.538435 6.704350 43 H 6.624264 5.171126 4.619720 5.177152 5.921570 44 H 11.423819 6.866486 4.775616 5.185165 7.119682 45 H 4.588548 6.831615 5.976394 6.978693 6.622290 46 H 4.604824 5.577379 4.406040 5.887796 3.796988 47 H 2.671639 8.955054 7.753322 9.040014 8.118677 48 H 2.672689 8.057882 6.640579 8.249611 6.050738 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058461 4.609625 2.411441 0.000000 40 H 5.016273 6.225300 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747154 2.505785 4.295409 42 H 6.217124 6.996847 4.581960 5.353560 4.200190 43 H 6.845618 5.663555 6.590825 8.268689 9.346255 44 H 7.142197 8.295285 3.774006 4.624596 6.596629 45 H 7.947767 6.665656 7.467798 9.247823 11.186741 46 H 5.509431 4.938350 4.305917 5.913599 9.449599 47 H 9.680447 8.464385 8.834306 10.687384 13.290139 48 H 7.817191 7.195476 6.406353 7.993920 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137094 0.000000 43 H 10.426380 7.483054 0.000000 44 H 5.531143 4.165460 9.327001 0.000000 45 H 11.601973 9.282999 2.275974 10.376388 0.000000 46 H 8.397909 7.972685 4.767848 7.614179 4.292868 47 H 13.148667 11.233801 4.712739 11.635856 2.464323 48 H 10.445788 10.201508 6.321597 9.276673 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891413 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179501053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000002 0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3299 2880. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000002908 -0.000001636 2 9 -0.000000063 -0.000002334 -0.000001139 3 9 0.000000097 0.000001197 -0.000001129 4 8 -0.000000037 0.000001347 0.000000457 5 7 0.000000485 -0.000001033 0.000002764 6 7 0.000000259 -0.000000144 -0.000001319 7 7 -0.000000601 0.000000136 0.000003110 8 7 -0.000000765 -0.000001538 0.000003567 9 7 0.000000111 0.000002716 0.000001125 10 6 -0.000000081 0.000000046 -0.000000111 11 6 0.000000244 -0.000000721 -0.000001713 12 6 -0.000000421 -0.000001327 0.000001000 13 6 0.000000225 0.000000406 -0.000000380 14 6 0.000000259 0.000001136 -0.000002682 15 6 -0.000000198 -0.000001068 -0.000001368 16 6 -0.000000192 -0.000000894 -0.000000744 17 6 0.000000115 0.000001819 -0.000000100 18 6 0.000000048 -0.000000994 -0.000000944 19 6 0.000000283 -0.000000575 -0.000000931 20 6 -0.000000033 0.000002114 -0.000000421 21 6 -0.000000313 -0.000001780 0.000003045 22 6 -0.000000018 -0.000002675 -0.000001244 23 6 0.000000079 0.000000881 -0.000001054 24 6 -0.000000076 -0.000000258 -0.000000586 25 6 0.000000140 0.000000630 0.000004517 26 6 -0.000000134 -0.000001114 -0.000000470 27 6 -0.000000003 0.000001084 0.000000357 28 6 0.000000327 -0.000000224 -0.000000280 29 6 0.000000048 0.000002091 0.000000404 30 6 -0.000000077 0.000001181 0.000000498 31 6 -0.000000155 0.000001864 0.000001075 32 1 0.000000133 -0.000001394 -0.000002288 33 1 -0.000000108 -0.000001352 0.000001366 34 1 0.000000033 -0.000002401 0.000000546 35 1 0.000000156 0.000001906 -0.000002322 36 1 0.000000179 0.000001477 -0.000003019 37 1 0.000000241 0.000000651 -0.000003903 38 1 -0.000000086 0.000001433 0.000001538 39 1 0.000000048 0.000002752 0.000000023 40 1 0.000000022 -0.000001544 -0.000001486 41 1 0.000000085 0.000003297 -0.000000354 42 1 -0.000000100 -0.000003059 0.000002488 43 1 -0.000000047 -0.000003623 -0.000001179 44 1 -0.000000270 0.000000933 0.000005143 45 1 0.000000016 -0.000002260 -0.000001081 46 1 -0.000000010 0.000001855 0.000000138 47 1 -0.000000053 -0.000000908 -0.000000265 48 1 0.000000032 0.000003174 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000082 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 27 DE= 1.36D-11 DEPred=-7.03D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00271 0.00293 0.00385 0.00589 0.00737 Eigenvalues --- 0.00886 0.01021 0.01344 0.01428 0.01496 Eigenvalues --- 0.01616 0.01811 0.01914 0.02093 0.02112 Eigenvalues --- 0.02149 0.02154 0.02185 0.02187 0.02194 Eigenvalues --- 0.02199 0.02211 0.02212 0.02221 0.02237 Eigenvalues --- 0.02252 0.02273 0.02280 0.02297 0.02376 Eigenvalues --- 0.02494 0.02515 0.02748 0.02792 0.03891 Eigenvalues --- 0.04346 0.04877 0.05194 0.05328 0.05548 Eigenvalues --- 0.05649 0.05753 0.05917 0.06702 0.06853 Eigenvalues --- 0.07461 0.08266 0.08311 0.09263 0.12632 Eigenvalues --- 0.14684 0.15444 0.15912 0.15993 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16044 0.16066 0.16190 0.16379 0.16988 Eigenvalues --- 0.17648 0.19394 0.20908 0.21998 0.22269 Eigenvalues --- 0.22610 0.22909 0.23459 0.24033 0.24097 Eigenvalues --- 0.24357 0.24646 0.24905 0.25007 0.25101 Eigenvalues --- 0.25227 0.25594 0.25961 0.26166 0.27546 Eigenvalues --- 0.28459 0.28538 0.29373 0.30367 0.31594 Eigenvalues --- 0.32466 0.33241 0.33640 0.34073 0.34487 Eigenvalues --- 0.34558 0.34574 0.34609 0.34887 0.35205 Eigenvalues --- 0.35452 0.35479 0.35521 0.35585 0.35598 Eigenvalues --- 0.35647 0.35715 0.35919 0.36110 0.36262 Eigenvalues --- 0.37072 0.39876 0.40642 0.42009 0.42594 Eigenvalues --- 0.43018 0.43964 0.44545 0.45848 0.46265 Eigenvalues --- 0.46626 0.46772 0.47398 0.47487 0.47691 Eigenvalues --- 0.48018 0.49511 0.49756 0.50383 0.52468 Eigenvalues --- 0.52918 0.53707 0.55113 0.56688 0.61302 Eigenvalues --- 0.64256 0.66010 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.07137785D-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= 2.70940289D-03 Quartic linear search produced a step of -0.66009. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.910467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571558 2.611230 2 9 0 -3.549521 -0.897117 1.751086 3 9 0 -6.947292 -0.978534 -1.464764 4 8 0 -0.786408 0.288420 -1.238366 5 7 0 -2.180517 2.002264 0.773463 6 7 0 1.563255 -1.046935 0.241376 7 7 0 -1.974220 2.736716 -0.338726 8 7 0 -3.798878 3.473446 0.762201 9 7 0 8.678218 0.816142 -1.719458 10 6 0 -1.504052 -0.188478 -0.127705 11 6 0 -0.870762 -1.550158 0.279599 12 6 0 -1.369832 0.828211 1.031390 13 6 0 -2.977506 -0.400404 -0.488766 14 6 0 -0.778389 -2.495479 -0.920765 15 6 0 0.492172 -1.365268 0.895457 16 6 0 -3.933656 -0.749684 0.462343 17 6 0 -3.426574 -0.254436 -1.801817 18 6 0 2.659913 -0.941219 1.072566 19 6 0 -5.271455 -0.949378 0.170846 20 6 0 -4.760806 -0.446802 -2.148050 21 6 0 -3.278488 2.444673 1.407081 22 6 0 2.403265 -1.186800 2.393788 23 6 0 -5.659417 -0.790788 -1.151139 24 6 0 3.963369 -0.574832 0.487435 25 6 0 -2.968118 3.607878 -0.299727 26 6 0 5.148932 -0.668259 1.227425 27 6 0 4.018619 -0.123001 -0.836883 28 6 0 6.363555 -0.309441 0.665041 29 6 0 5.229465 0.236754 -1.409385 30 6 0 6.405817 0.145876 -0.657926 31 6 0 7.664665 0.517243 -1.246616 32 1 0 -1.528609 -1.982803 1.041228 33 1 0 -0.322140 1.130798 1.103918 34 1 0 -1.694222 0.405399 1.982307 35 1 0 -0.109022 -2.071988 -1.670104 36 1 0 -1.764325 -2.646651 -1.366294 37 1 0 -0.385597 -3.463933 -0.603864 38 1 0 -1.010261 1.228956 -1.350753 39 1 0 -2.700459 0.008075 -2.562255 40 1 0 -5.980413 -1.215600 0.944472 41 1 0 -5.107676 -0.334465 -3.168005 42 1 0 -3.645465 1.993847 2.318693 43 1 0 3.080930 -1.154921 3.233790 44 1 0 -3.090120 4.364750 -1.060874 45 1 0 5.128741 -1.036635 2.247569 46 1 0 3.098609 -0.057346 -1.405959 47 1 0 7.280471 -0.384671 1.238660 48 1 0 5.271284 0.588952 -2.433987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970456 3.352064 6.051195 2.988019 0.000000 6 N 2.561595 5.333118 8.680150 3.081189 4.857629 7 N 5.886850 4.478128 6.308920 2.866078 1.348681 8 N 7.036578 4.487972 5.889992 4.818883 2.187143 9 N 9.348773 12.825660 15.730299 9.491527 11.204181 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125298 6.347737 2.385729 3.818254 12 C 3.567249 2.871544 6.372062 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168060 6.375925 2.801969 5.006602 15 C 1.746457 4.157710 7.814462 2.987081 4.300979 16 C 5.213301 1.352832 3.584427 3.724949 3.277730 17 C 6.213518 3.612655 3.610177 2.753660 3.643819 18 C 2.536444 6.246552 9.936691 4.327765 5.673034 19 C 6.521850 2.337722 2.341901 4.861448 4.316160 20 C 7.363724 4.107708 2.351667 4.142936 4.603375 21 C 5.810738 3.370365 5.781519 4.225906 1.342661 22 C 1.716613 5.994385 10.117545 5.053992 5.814348 23 C 7.468294 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625234 11.091283 5.126790 6.668625 25 C 7.005991 4.983859 6.182743 4.081630 2.085677 26 C 4.704224 8.717207 12.396080 6.497971 7.814000 27 C 4.970668 8.035770 11.017140 4.839291 6.748278 28 C 6.078993 9.989692 13.496755 7.423097 8.851943 29 C 6.288886 9.399194 12.237377 6.018525 7.923995 30 C 6.759235 10.295627 13.424634 7.217017 8.900572 31 C 8.193564 11.693785 14.689936 8.454174 10.159410 32 H 2.793052 2.401395 6.053980 3.302404 4.046906 33 H 3.272993 3.866168 7.412155 2.532082 2.078995 34 H 3.201775 2.278628 6.433686 3.348216 2.061011 35 H 4.394176 4.992184 6.928184 2.493346 5.182821 36 H 4.823984 3.995730 5.445683 3.096342 5.134607 37 H 3.898086 4.705821 7.069243 3.826669 5.915917 38 H 5.159404 4.537558 6.335167 0.973319 2.545544 39 H 6.413117 4.488340 4.495939 2.344113 3.920987 40 H 6.937542 2.580948 2.606813 5.831342 4.982279 41 H 8.317340 5.190557 2.588443 4.773348 5.437254 42 H 5.663007 2.947720 5.835380 4.871895 2.129291 43 H 2.453566 6.799100 11.075773 6.086026 6.610889 44 H 7.964205 5.983763 6.602392 4.685623 3.126261 45 H 4.431681 8.693573 12.633898 6.992604 8.051904 46 H 4.896161 7.407415 10.088219 3.903972 6.071330 47 H 6.783165 10.854212 14.494496 8.465414 9.768529 48 H 7.114326 9.875721 12.356780 6.181866 8.234958 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611743 10.911896 12.996070 0.000000 10 C 3.206485 2.970243 4.412238 10.354785 0.000000 11 C 2.485787 4.469589 5.834669 10.038856 1.555997 12 C 3.569774 2.425880 3.601388 10.417803 1.547634 13 C 4.644310 3.297061 4.152864 11.783484 1.531778 14 C 2.988670 5.398577 6.898100 10.051476 2.545149 15 C 1.294750 4.942931 6.468695 8.866098 2.533102 16 C 5.509375 4.078736 4.235907 12.894629 2.562437 17 C 5.449870 3.632761 4.539813 12.152321 2.550115 18 C 1.380113 6.082281 7.829532 6.863215 4.398395 19 C 6.835770 4.971791 4.698889 14.187449 3.855052 20 C 6.786993 4.601467 4.976265 13.505040 3.841220 21 C 6.082160 2.198692 1.321003 12.465560 3.526709 22 C 2.314747 6.482514 7.927581 7.765668 4.756228 23 C 7.360143 5.165653 5.030523 14.438594 4.321718 24 C 2.458449 6.848639 8.758797 5.388413 5.515465 25 C 6.518698 1.322225 1.354964 12.060123 4.072518 26 C 3.738017 8.048974 9.870839 4.831504 6.806524 27 C 2.836390 6.658848 8.752414 4.834542 5.568404 28 C 4.875066 8.933371 10.844110 3.508624 7.908371 29 C 4.220660 7.699949 9.833766 3.510803 6.867589 30 C 5.067736 8.777207 10.827062 2.596135 7.934668 31 C 6.472092 9.932696 12.007802 1.157675 9.263659 32 H 3.327948 4.937277 5.916302 10.937770 2.141638 33 H 3.006861 2.718375 4.206243 9.438056 2.157383 34 H 3.968787 3.301610 3.915501 11.020858 2.200229 35 H 2.738795 5.326834 7.091049 9.249828 2.805835 36 H 4.026970 5.484578 6.791575 11.007378 2.764862 37 H 3.217816 6.406408 7.851359 10.085453 3.493748 38 H 3.786495 2.055907 4.156764 9.704277 1.936180 39 H 5.210821 3.594020 4.926188 11.438426 2.719753 40 H 7.578240 5.772086 5.174888 15.036621 4.716179 41 H 7.525478 5.220681 5.626691 13.909460 4.717079 42 H 6.379057 3.225955 2.153001 13.021783 3.915745 43 H 3.357013 7.311788 8.652299 7.729773 5.766778 44 H 7.255073 2.101720 2.149503 12.309352 4.911039 45 H 4.091162 8.448619 10.111851 5.636389 7.096143 46 H 2.459738 5.888919 8.046287 5.656262 4.778663 47 H 5.841209 9.893458 11.741552 3.485127 8.892316 48 H 4.856251 7.842216 10.040108 3.488462 7.199203 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171036 3.063782 1.393136 3.862188 4.489374 17 C 3.541661 3.664611 1.395375 3.579302 4.885263 18 C 3.669506 4.401298 5.874583 4.267436 2.215917 19 C 4.442844 4.372988 2.449217 4.875416 5.823866 20 C 4.716282 4.820083 2.436296 4.643592 6.140056 21 C 4.798649 2.529242 3.432097 6.006202 5.384727 22 C 3.914215 4.489171 6.154692 4.777219 2.434979 23 C 5.055182 5.077906 2.789944 5.175276 6.508504 24 C 4.935917 5.541430 7.011357 5.306239 3.583361 25 C 5.598201 3.471735 4.012748 6.513952 6.175294 26 C 6.157341 6.691198 8.309997 6.564038 4.720322 27 C 5.214342 5.781924 7.010271 5.352287 4.120687 28 C 7.350054 7.825199 9.412490 7.635503 5.970009 29 C 6.577119 7.061015 8.282988 6.618018 5.506425 30 C 7.530212 7.986243 9.400733 7.658894 6.298234 31 C 8.913866 9.322454 10.708511 8.970387 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857973 1.092921 3.454300 4.178204 2.633800 34 H 2.720571 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159190 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442231 2.695902 3.756337 3.746033 39 H 3.721830 3.918861 2.131423 3.557615 4.902523 40 H 5.163576 5.044024 3.425809 5.672588 6.474500 41 H 5.596009 5.740924 3.423491 5.335053 6.995182 42 H 4.941341 2.862580 3.749724 6.234441 5.516275 43 H 4.949679 5.347210 7.150620 5.826814 3.494813 44 H 6.458216 4.454668 4.800696 7.240613 7.035137 45 H 6.334876 6.869366 8.579252 6.860084 4.840866 46 H 4.563497 5.166415 6.154519 4.605542 3.714928 47 H 8.289798 8.737378 10.402419 8.606035 6.867340 48 H 7.047275 7.494699 8.532599 6.957162 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766023 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394952 4.195730 6.844032 4.125504 4.816312 22 C 6.639136 7.242888 1.368139 7.993696 8.514682 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743034 1.474997 9.247837 9.114461 25 C 4.527844 4.169404 7.365610 5.127903 4.803172 26 C 9.115119 9.104222 2.508726 10.477588 10.471189 27 C 8.082042 7.508613 2.482249 9.381039 8.882698 28 C 10.308611 10.096288 3.779178 11.663070 11.475355 29 C 9.404213 8.678841 3.761689 10.685194 10.040837 30 C 10.438474 9.906798 4.267104 11.757769 11.281188 31 C 11.791807 11.131905 5.705547 13.095930 12.495371 32 H 2.764044 3.830460 4.316202 3.979250 4.793526 33 H 4.121999 4.472100 3.631374 5.449172 5.724149 34 H 2.942715 4.213789 4.647527 4.232424 5.214407 35 H 4.574237 3.785101 4.058063 5.594646 4.950632 36 H 3.412975 2.945411 5.332018 4.188496 3.798602 37 H 4.592675 4.580775 4.295304 5.549303 5.534441 38 H 3.968447 2.870972 4.904316 5.021771 4.184548 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325064 4.699074 7.065779 3.989946 5.210811 43 H 7.553115 8.277428 2.212196 8.898663 9.537214 44 H 5.402701 4.690318 8.109733 5.874974 5.208088 45 H 9.241018 9.497514 2.735845 10.605870 10.838474 46 H 7.309079 6.540150 2.667728 8.563878 7.903973 47 H 11.246890 11.131139 4.656918 12.609915 12.508638 48 H 9.742259 8.761488 4.632127 10.968180 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814948 0.000000 23 C 4.762512 8.816472 0.000000 24 C 7.899851 2.538230 9.763686 0.000000 25 C 2.088677 7.687374 5.226495 8.133892 0.000000 26 C 8.985769 3.027866 11.067655 1.400670 9.300755 27 C 8.054570 3.765405 9.706136 1.400365 7.938670 28 C 10.055087 4.409333 12.168897 2.421337 10.166430 29 C 9.229987 4.947529 10.940306 2.420661 8.932872 30 C 10.165357 5.206669 12.111584 2.792279 9.999221 31 C 11.424084 6.621075 13.388474 4.230739 11.113267 32 H 4.774775 4.233518 4.826069 5.696568 5.926725 33 H 3.249334 3.803006 6.104449 4.653473 3.886817 34 H 2.645642 4.415181 5.193469 5.933282 4.133566 35 H 6.317817 4.859049 5.719937 4.845701 6.504862 36 H 5.992152 5.799844 4.319984 6.366728 6.458005 37 H 6.879269 4.684977 5.937877 5.333980 7.534748 38 H 3.772064 5.613344 5.072855 5.600855 3.255323 39 H 4.693267 7.213743 3.374146 7.351666 4.260194 40 H 4.572965 8.508079 2.162195 9.974881 5.821331 41 H 5.656938 9.384788 2.140186 9.782835 5.324171 42 H 1.081181 6.834420 4.883638 8.236866 3.149607 43 H 7.532340 1.079745 9.785390 2.942391 8.471185 44 H 3.132567 8.540005 5.760990 8.749196 1.080316 45 H 9.138240 2.733523 11.313532 2.160886 9.675710 46 H 7.405449 4.024580 8.792377 2.144887 7.173758 47 H 10.932757 5.075910 13.164982 3.406416 11.105884 48 H 9.554901 5.889503 11.091871 3.405840 9.030877 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808249 6.144747 8.076380 7.523531 8.388893 33 H 5.760598 4.917409 6.853132 6.159247 7.024213 34 H 6.967880 6.392464 8.195972 7.711645 8.523428 35 H 6.165405 4.640068 7.103079 5.822174 6.956044 36 H 7.644249 6.331787 8.697776 7.564984 8.663210 37 H 6.465325 5.532924 7.557248 6.772952 7.691356 38 H 6.941332 5.232732 7.797645 6.318393 7.526705 39 H 8.742543 6.938307 9.626662 8.016552 9.304285 40 H 11.146388 10.215069 12.380337 11.546053 12.563438 41 H 11.163747 9.421683 12.094710 10.501215 11.793716 42 H 9.253059 8.554349 10.402893 9.785210 10.644413 43 H 2.922152 4.302847 4.253108 5.302078 5.281325 44 H 9.922171 8.409771 10.686385 9.293940 10.398754 45 H 1.084805 3.403079 2.134941 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875052 1.084173 3.406602 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348085 3.339762 0.000000 34 H 9.900870 2.572269 1.783362 0.000000 35 H 8.204491 3.061781 4.242458 4.689394 0.000000 36 H 9.946377 2.508470 4.738245 4.531342 1.778361 37 H 9.003867 2.491295 4.902254 4.834513 1.775070 38 H 8.704696 4.038027 2.551187 3.500763 3.436633 39 H 10.460687 4.280411 4.511954 4.671555 3.440660 40 H 13.928093 4.518464 6.127565 4.698529 6.484029 41 H 12.944105 5.765794 6.580097 6.222924 5.499930 42 H 11.950349 4.682600 3.642118 2.538439 6.704322 43 H 6.624258 5.171128 4.619713 5.177150 5.921569 44 H 11.423801 6.866483 4.775614 5.185166 7.119670 45 H 4.588549 6.831604 5.976438 6.978729 6.622257 46 H 4.604825 5.577388 4.405984 5.887760 3.797032 47 H 2.671638 8.955049 7.753354 9.040041 8.118654 48 H 2.672689 8.057891 6.640540 8.249584 6.050770 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948315 4.792834 0.000000 39 H 3.058471 4.609634 2.411443 0.000000 40 H 5.016268 6.225296 5.995525 4.955059 0.000000 41 H 4.446388 6.218232 4.747157 2.505785 4.295408 42 H 6.217077 6.996816 4.581942 5.353501 4.200121 43 H 6.845621 5.663562 6.590808 8.268685 9.346261 44 H 7.142182 8.295275 3.773996 4.624564 6.596629 45 H 7.947737 6.665612 7.467810 9.247822 11.186751 46 H 5.509465 4.938409 4.305861 5.913586 9.449588 47 H 9.680427 8.464358 8.834313 10.687384 13.290148 48 H 7.817218 7.195522 6.406311 7.993908 11.885751 41 42 43 44 45 41 H 0.000000 42 H 6.137015 0.000000 43 H 10.426379 7.483083 0.000000 44 H 5.531108 4.165460 9.326991 0.000000 45 H 11.601971 9.283080 2.275995 10.376437 0.000000 46 H 8.397900 7.972639 4.767835 7.614092 4.292868 47 H 13.148665 11.233873 4.712746 11.635893 2.464325 48 H 10.445779 10.201476 6.321585 9.276593 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619908 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3194185378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2765 1497. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000078 -0.000003031 -0.000001621 2 9 0.000000037 -0.000002327 -0.000000980 3 9 0.000000114 0.000001170 -0.000001141 4 8 0.000000057 0.000001375 0.000000460 5 7 -0.000000237 -0.000001319 0.000002289 6 7 0.000000020 -0.000000090 -0.000001057 7 7 -0.000000453 0.000000104 0.000002946 8 7 -0.000000163 -0.000001184 0.000004044 9 7 -0.000000008 0.000002639 0.000001251 10 6 0.000000089 0.000000082 -0.000000146 11 6 0.000000170 -0.000000571 -0.000001705 12 6 -0.000000077 -0.000001345 0.000001105 13 6 0.000000150 0.000000421 -0.000000353 14 6 0.000000210 0.000001085 -0.000002750 15 6 0.000000071 -0.000000967 -0.000001536 16 6 -0.000000042 -0.000000831 -0.000000744 17 6 -0.000000035 0.000001783 -0.000000367 18 6 0.000000052 -0.000001032 -0.000000982 19 6 -0.000000016 -0.000000601 -0.000001144 20 6 0.000000055 0.000002109 -0.000000438 21 6 -0.000000217 -0.000001617 0.000003198 22 6 0.000000045 -0.000002692 -0.000001233 23 6 0.000000127 0.000000914 -0.000000925 24 6 0.000000002 -0.000000323 -0.000000483 25 6 -0.000000178 0.000000240 0.000004381 26 6 -0.000000066 -0.000000944 -0.000000494 27 6 -0.000000001 0.000001045 0.000000121 28 6 0.000000047 -0.000000309 -0.000000023 29 6 -0.000000051 0.000001990 0.000000395 30 6 -0.000000071 0.000001188 0.000000465 31 6 0.000000089 0.000002015 0.000000797 32 1 0.000000085 -0.000001395 -0.000002236 33 1 -0.000000106 -0.000001282 0.000001498 34 1 -0.000000112 -0.000002491 0.000000566 35 1 0.000000163 0.000001918 -0.000002311 36 1 0.000000190 0.000001452 -0.000003007 37 1 0.000000254 0.000000661 -0.000003919 38 1 -0.000000127 0.000001466 0.000001500 39 1 0.000000043 0.000002757 0.000000085 40 1 0.000000071 -0.000001553 -0.000001410 41 1 0.000000100 0.000003283 -0.000000340 42 1 -0.000000158 -0.000003025 0.000002419 43 1 0.000000008 -0.000003622 -0.000001152 44 1 -0.000000292 0.000000955 0.000005154 45 1 0.000000028 -0.000002183 -0.000000991 46 1 0.000000038 0.000001806 0.000000100 47 1 -0.000000003 -0.000000865 -0.000000173 48 1 0.000000021 0.000003140 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000113 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 28 DE= -4.46D-11 DEPred=-6.91D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00320 0.00450 0.00660 0.00734 Eigenvalues --- 0.00901 0.01015 0.01349 0.01439 0.01506 Eigenvalues --- 0.01618 0.01813 0.01921 0.02094 0.02112 Eigenvalues --- 0.02149 0.02154 0.02180 0.02187 0.02195 Eigenvalues --- 0.02203 0.02211 0.02212 0.02222 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02295 0.02370 Eigenvalues --- 0.02494 0.02515 0.02789 0.02809 0.03891 Eigenvalues --- 0.04319 0.04874 0.05204 0.05493 0.05553 Eigenvalues --- 0.05650 0.05760 0.05921 0.06856 0.06938 Eigenvalues --- 0.07497 0.08264 0.08323 0.09275 0.12648 Eigenvalues --- 0.14690 0.15558 0.15904 0.15993 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16044 0.16060 0.16189 0.16418 0.17078 Eigenvalues --- 0.17576 0.19433 0.20906 0.22002 0.22280 Eigenvalues --- 0.22616 0.23028 0.23472 0.24028 0.24092 Eigenvalues --- 0.24266 0.24599 0.24913 0.24999 0.25155 Eigenvalues --- 0.25369 0.25578 0.26030 0.26188 0.27611 Eigenvalues --- 0.28511 0.28669 0.29389 0.30441 0.31605 Eigenvalues --- 0.32429 0.33380 0.33722 0.34144 0.34487 Eigenvalues --- 0.34547 0.34575 0.34614 0.34890 0.35226 Eigenvalues --- 0.35458 0.35481 0.35523 0.35591 0.35599 Eigenvalues --- 0.35676 0.35743 0.35926 0.36119 0.36267 Eigenvalues --- 0.37238 0.39914 0.40681 0.42036 0.42599 Eigenvalues --- 0.43040 0.43987 0.44748 0.45859 0.46323 Eigenvalues --- 0.46645 0.46794 0.47405 0.47484 0.47702 Eigenvalues --- 0.48010 0.49555 0.49931 0.50741 0.52506 Eigenvalues --- 0.52906 0.53744 0.55363 0.56694 0.61413 Eigenvalues --- 0.64302 0.66222 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.35294384D-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: 0.21727 0.78273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 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3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13239 D102 0.02370 -0.00000 -0.00001 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11825 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00542 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13971 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.081483D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571572 2.611221 2 9 0 -3.549523 -0.897110 1.751083 3 9 0 -6.947292 -0.978537 -1.464768 4 8 0 -0.786411 0.288426 -1.238370 5 7 0 -2.180520 2.002261 0.773468 6 7 0 1.563254 -1.046932 0.241372 7 7 0 -1.974241 2.736708 -0.338726 8 7 0 -3.798864 3.473462 0.762242 9 7 0 8.678221 0.816140 -1.719453 10 6 0 -1.504053 -0.188476 -0.127710 11 6 0 -0.870763 -1.550157 0.279589 12 6 0 -1.369832 0.828208 1.031388 13 6 0 -2.977507 -0.400402 -0.488770 14 6 0 -0.778388 -2.495472 -0.920781 15 6 0 0.492171 -1.365270 0.895449 16 6 0 -3.933658 -0.749679 0.462340 17 6 0 -3.426574 -0.254440 -1.801822 18 6 0 2.659912 -0.941223 1.072563 19 6 0 -5.271457 -0.949375 0.170843 20 6 0 -4.760807 -0.446808 -2.148055 21 6 0 -3.278470 2.444686 1.407113 22 6 0 2.403263 -1.186816 2.393782 23 6 0 -5.659418 -0.790789 -1.151143 24 6 0 3.963368 -0.574834 0.487434 25 6 0 -2.968125 3.607886 -0.299704 26 6 0 5.148925 -0.668214 1.227442 27 6 0 4.018627 -0.123048 -0.836899 28 6 0 6.363548 -0.309397 0.665059 29 6 0 5.229474 0.236705 -1.409400 30 6 0 6.405819 0.145874 -0.657924 31 6 0 7.664668 0.517240 -1.246612 32 1 0 -1.528611 -1.982807 1.041215 33 1 0 -0.322140 1.130797 1.103916 34 1 0 -1.694220 0.405392 1.982305 35 1 0 -0.109021 -2.071976 -1.670117 36 1 0 -1.764323 -2.646643 -1.366311 37 1 0 -0.385596 -3.463928 -0.603884 38 1 0 -1.010272 1.228960 -1.350758 39 1 0 -2.700460 0.008069 -2.562260 40 1 0 -5.980414 -1.215594 0.944470 41 1 0 -5.107676 -0.334474 -3.168010 42 1 0 -3.645432 1.993865 2.318733 43 1 0 3.080928 -1.154949 3.233785 44 1 0 -3.090137 4.364757 -1.060849 45 1 0 5.128729 -1.036550 2.247600 46 1 0 3.098623 -0.057428 -1.405988 47 1 0 7.280458 -0.384590 1.238692 48 1 0 5.271299 0.588868 -2.434014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541221 4.239943 6.293879 0.000000 5 N 4.970459 3.352052 6.051196 2.988020 0.000000 6 N 2.561594 5.333120 8.680149 3.081192 4.857628 7 N 5.886859 4.478108 6.308902 2.866075 1.348681 8 N 7.036576 4.487970 5.890031 4.818898 2.187143 9 N 9.348775 12.825661 15.730302 9.491532 11.204187 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347735 2.385729 3.818253 12 C 3.567252 2.871539 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828643 14 C 3.955738 4.168070 6.375923 2.801967 5.006601 15 C 1.746457 4.157712 7.814461 2.987083 4.300979 16 C 5.213301 1.352832 3.584427 3.724949 3.277723 17 C 6.213516 3.612655 3.610177 2.753660 3.643826 18 C 2.536444 6.246553 9.936690 4.327770 5.673036 19 C 6.521848 2.337722 2.341901 4.861447 4.316155 20 C 7.363721 4.107708 2.351667 4.142936 4.603381 21 C 5.810733 3.370369 5.781558 4.225920 1.342661 22 C 1.716613 5.994386 10.117543 5.053998 5.814353 23 C 7.468291 3.589690 1.338742 4.991844 4.858804 24 C 3.983085 7.625235 11.091284 5.126795 6.668628 25 C 7.005995 4.983848 6.182752 4.081640 2.085677 26 C 4.704224 8.717201 12.396079 6.497969 7.813981 27 C 4.970670 8.035778 11.017144 4.839306 6.748307 28 C 6.078993 9.989687 13.496755 7.423096 8.851928 29 C 6.288888 9.399201 12.237382 6.018538 7.924022 30 C 6.759236 10.295628 13.424637 7.217022 8.900577 31 C 8.193566 11.693787 14.689939 8.454180 10.159416 32 H 2.793052 2.401404 6.053976 3.302404 4.046905 33 H 3.272999 3.866165 7.412156 2.532082 2.078995 34 H 3.201774 2.278624 6.433688 3.348216 2.061010 35 H 4.394176 4.992192 6.928184 2.493344 5.182820 36 H 4.823983 3.995742 5.445681 3.096339 5.134607 37 H 3.898084 4.705833 7.069240 3.826668 5.915917 38 H 5.159413 4.537553 6.335159 0.973319 2.545548 39 H 6.413114 4.488340 4.495939 2.344113 3.920998 40 H 6.937540 2.580947 2.606813 5.831341 4.982271 41 H 8.317336 5.190557 2.588443 4.773348 5.437263 42 H 5.662997 2.947738 5.835438 4.871910 2.129291 43 H 2.453565 6.799100 11.075772 6.086034 6.610898 44 H 7.964211 5.983748 6.602393 4.685631 3.126261 45 H 4.431680 8.693563 12.633896 6.992598 8.051867 46 H 4.896164 7.407429 10.088226 3.903998 6.071384 47 H 6.783164 10.854203 14.494494 8.465410 9.768501 48 H 7.114328 9.875732 12.356787 6.181883 8.235001 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611743 10.911918 12.996070 0.000000 10 C 3.206485 2.970237 4.412251 10.354787 0.000000 11 C 2.485787 4.469585 5.834679 10.038856 1.555997 12 C 3.569772 2.425880 3.601389 10.417804 1.547634 13 C 4.644311 3.297046 4.152888 11.783487 1.531778 14 C 2.988671 5.398570 6.898117 10.051473 2.545149 15 C 1.294750 4.942934 6.468698 8.866098 2.533103 16 C 5.509376 4.078715 4.235922 12.894631 2.562437 17 C 5.449869 3.632752 4.539854 12.152325 2.550115 18 C 1.380113 6.082293 7.829529 6.863216 4.398396 19 C 6.835771 4.971770 4.698911 14.187451 3.855052 20 C 6.786992 4.601455 4.976312 13.505044 3.841220 21 C 6.082157 2.198692 1.321003 12.465554 3.526723 22 C 2.314747 6.482530 7.927579 7.765670 4.756231 23 C 7.360142 5.165635 5.030560 14.438597 4.321718 24 C 2.458449 6.848654 8.758794 5.388413 5.515467 25 C 6.518703 1.322225 1.354963 12.060138 4.072524 26 C 3.738020 8.048967 9.870806 4.831504 6.806519 27 C 2.836386 6.658893 8.752446 4.834542 5.568414 28 C 4.875069 8.933369 10.844081 3.508624 7.908367 29 C 4.220656 7.699992 9.833795 3.510803 6.867598 30 C 5.067736 8.777227 10.827062 2.596135 7.934670 31 C 6.472092 9.932717 12.007802 1.157675 9.263661 32 H 3.327948 4.937271 5.916312 10.937770 2.141638 33 H 3.006858 2.718383 4.206237 9.438058 2.157383 34 H 3.968782 3.301610 3.915499 11.020856 2.200229 35 H 2.738797 5.326828 7.091065 9.249826 2.805835 36 H 4.026971 5.484566 6.791596 11.007376 2.764861 37 H 3.217817 6.406402 7.851374 10.085448 3.493748 38 H 3.786503 2.055906 4.156778 9.704291 1.936180 39 H 5.210819 3.594018 4.926231 11.438430 2.719752 40 H 7.578240 5.772063 5.174903 15.036623 4.716179 41 H 7.525476 5.220673 5.626744 13.909465 4.717079 42 H 6.379050 3.225955 2.153001 13.021767 3.915763 43 H 3.357013 7.311810 8.652297 7.729777 5.766782 44 H 7.255081 2.101720 2.149503 12.309374 4.911042 45 H 4.091170 8.448594 10.111796 5.636388 7.096135 46 H 2.459729 5.888989 8.046349 5.656262 4.778681 47 H 5.841213 9.893443 11.741506 3.485127 8.892309 48 H 4.856246 7.842277 10.040159 3.488462 7.199215 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489375 17 C 3.541656 3.664614 1.395375 3.579295 4.885261 18 C 3.669506 4.401297 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823866 20 C 4.716278 4.820087 2.436296 4.643586 6.140054 21 C 4.798660 2.529243 3.432124 6.006218 5.384728 22 C 3.914215 4.489175 6.154693 4.777218 2.434979 23 C 5.055180 5.077907 2.789943 5.175274 6.508502 24 C 4.935917 5.541429 7.011359 5.306239 3.583361 25 C 5.598206 3.471736 4.012755 6.513959 6.175298 26 C 6.157344 6.691181 8.309994 6.564051 4.720325 27 C 5.214338 5.781944 7.010279 5.352269 4.120684 28 C 7.350057 7.825185 9.412488 7.635513 5.970011 29 C 6.577116 7.061031 8.282995 6.618002 5.506423 30 C 7.530212 7.986244 9.400736 7.658892 6.298234 31 C 8.913865 9.322455 10.708514 8.970384 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633802 34 H 2.720570 1.090066 2.898679 4.204957 3.016091 35 H 2.157289 4.159188 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225057 2.442234 2.695896 3.756334 3.746040 39 H 3.721823 3.918866 2.131423 3.557602 4.902520 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596004 5.740928 3.423491 5.335044 6.995178 42 H 4.941355 2.862581 3.749762 6.234463 5.516274 43 H 4.949679 5.347217 7.150621 5.826811 3.494812 44 H 6.458220 4.454670 4.800698 7.240618 7.035143 45 H 6.334884 6.869337 8.579246 6.860111 4.840872 46 H 4.563489 5.166453 6.154533 4.605507 3.714923 47 H 8.289803 8.737355 10.402415 8.606053 6.867343 48 H 7.047269 7.494726 8.532610 6.957136 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394972 4.195769 6.844025 4.125531 4.816355 22 C 6.639136 7.242888 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743036 1.474997 9.247838 9.114462 25 C 4.527840 4.169424 7.365616 5.127901 4.803191 26 C 9.115115 9.104221 2.508726 10.477586 10.471188 27 C 8.082049 7.508620 2.482249 9.381046 8.882703 28 C 10.308608 10.096288 3.779178 11.663068 11.475355 29 C 9.404220 8.678848 3.761689 10.685200 10.040842 30 C 10.438476 9.906801 4.267105 11.757771 11.281192 31 C 11.791809 11.131909 5.705547 13.095933 12.495375 32 H 2.764046 3.830454 4.316202 3.979249 4.793519 33 H 4.121998 4.472103 3.631375 5.449172 5.724151 34 H 2.942714 4.213792 4.647523 4.232424 5.214410 35 H 4.574242 3.785095 4.058064 5.594650 4.950627 36 H 3.412982 2.945401 5.332019 4.188502 3.798593 37 H 4.592681 4.580766 4.295304 5.549307 5.534433 38 H 3.968441 2.870967 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325102 4.699122 7.065765 3.989993 5.210868 43 H 7.553116 8.277429 2.212196 8.898662 9.537215 44 H 5.402693 4.690332 8.109743 5.874965 5.208100 45 H 9.241012 9.497512 2.735847 10.605865 10.838473 46 H 7.309092 6.540161 2.667728 8.563889 7.903981 47 H 11.246884 11.131137 4.656918 12.609911 12.508637 48 H 9.742269 8.761498 4.632127 10.968189 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762550 8.816471 0.000000 24 C 7.899844 2.538230 9.763687 0.000000 25 C 2.088677 7.687382 5.226504 8.133900 0.000000 26 C 8.985734 3.027863 11.067654 1.400670 9.300736 27 C 8.054593 3.765409 9.706141 1.400365 7.938712 28 C 10.055055 4.409332 12.168896 2.421337 10.166415 29 C 9.230008 4.947533 10.940311 2.420661 8.932912 30 C 10.165351 5.206671 12.111587 2.792280 9.999233 31 C 11.424078 6.621077 13.388477 4.230740 11.113281 32 H 4.774786 4.233518 4.826065 5.696569 5.926728 33 H 3.249326 3.803013 6.104450 4.653473 3.886818 34 H 2.645640 4.415180 5.193471 5.933278 4.133565 35 H 6.317831 4.859049 5.719937 4.845701 6.504871 36 H 5.992174 5.799843 4.319983 6.366727 6.458012 37 H 6.879284 4.684973 5.937875 5.333979 7.534755 38 H 3.772077 5.613358 5.072848 5.600869 3.255332 39 H 4.693306 7.213744 3.374146 7.351668 4.260221 40 H 4.572985 8.508078 2.162196 9.974882 5.821324 41 H 5.656985 9.384787 2.140186 9.782837 5.324196 42 H 1.081181 6.834404 4.883695 8.236851 3.149606 43 H 7.532333 1.079745 9.785389 2.942393 8.471197 44 H 3.132567 8.540017 5.760991 8.749210 1.080316 45 H 9.138184 2.733516 11.313530 2.160887 9.675670 46 H 7.405500 4.024586 8.792385 2.144887 7.173829 47 H 10.932710 5.075907 13.164980 3.406416 11.105854 48 H 9.554940 5.889508 11.091879 3.405840 9.030939 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144742 8.076383 7.523527 8.388893 33 H 5.760577 4.917433 6.853115 6.159268 7.024214 34 H 6.967860 6.392478 8.195956 7.711657 8.523425 35 H 6.165419 4.640049 7.103090 5.822157 6.956042 36 H 7.644262 6.331771 8.697786 7.564969 8.663209 37 H 6.465346 5.532897 7.557263 6.772928 7.691352 38 H 6.941333 5.232763 7.797647 6.318421 7.526719 39 H 8.742542 6.938313 9.626662 8.016559 9.304289 40 H 11.146385 10.215075 12.380334 11.546059 12.563440 41 H 11.163747 9.421688 12.094712 10.501221 11.793720 42 H 9.253015 8.554364 10.402853 9.785221 10.644397 43 H 2.922146 4.302855 4.253106 5.302086 5.281329 44 H 9.922157 8.409820 10.686376 9.293989 10.398774 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348086 3.339765 0.000000 34 H 9.900868 2.572270 1.783362 0.000000 35 H 8.204488 3.061781 4.242456 4.689392 0.000000 36 H 9.946374 2.508469 4.738245 4.531342 1.778361 37 H 9.003863 2.491295 4.902255 4.834512 1.775070 38 H 8.704710 4.038027 2.551193 3.500765 3.436630 39 H 10.460691 4.280403 4.511958 4.671558 3.440649 40 H 13.928095 4.518466 6.127564 4.698528 6.484035 41 H 12.944109 5.765786 6.580101 6.222928 5.499923 42 H 11.950333 4.682617 3.642106 2.538436 6.704341 43 H 6.624262 5.171127 4.619724 5.177152 5.921567 44 H 11.423822 6.866484 4.775616 5.185165 7.119677 45 H 4.588548 6.831613 5.976402 6.978697 6.622283 46 H 4.604824 5.577381 4.406032 5.887790 3.796992 47 H 2.671638 8.955054 7.753326 9.040016 8.118672 48 H 2.672689 8.057884 6.640572 8.249606 6.050742 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058455 4.609620 2.411440 0.000000 40 H 5.016277 6.225303 5.995517 4.955059 0.000000 41 H 4.446375 6.218220 4.747152 2.505785 4.295408 42 H 6.217108 6.996836 4.581955 5.353546 4.200163 43 H 6.845618 5.663556 6.590825 8.268687 9.346259 44 H 7.142186 8.295279 3.774004 4.624588 6.596615 45 H 7.947762 6.665651 7.467802 9.247820 11.186745 46 H 5.509433 4.938359 4.305911 5.913596 9.449599 47 H 9.680444 8.464384 8.834309 10.687383 13.290142 48 H 7.817193 7.195484 6.406349 7.993917 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137074 0.000000 43 H 10.426380 7.483065 0.000000 44 H 5.531127 4.165460 9.327008 0.000000 45 H 11.601971 9.283015 2.275976 10.376401 0.000000 46 H 8.397906 7.972680 4.767846 7.614170 4.292868 47 H 13.148666 11.233816 4.712739 11.635868 2.464323 48 H 10.445786 10.201506 6.321595 9.276666 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185675853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000229 -0.000003248 -0.000001664 2 9 0.000000021 -0.000002309 -0.000001057 3 9 0.000000056 0.000001181 -0.000001156 4 8 0.000000044 0.000001446 0.000000532 5 7 -0.000000154 -0.000000968 0.000002419 6 7 0.000000108 -0.000000246 -0.000001167 7 7 0.000000128 0.000000710 0.000003788 8 7 0.000000068 -0.000000778 0.000004636 9 7 0.000000034 0.000002653 0.000001217 10 6 -0.000000152 0.000000044 -0.000000206 11 6 0.000000107 -0.000000420 -0.000001699 12 6 -0.000000218 -0.000001335 0.000001009 13 6 -0.000000029 0.000000299 -0.000000280 14 6 0.000000232 0.000001042 -0.000002771 15 6 -0.000000098 -0.000000871 -0.000001455 16 6 0.000000105 -0.000000869 -0.000000980 17 6 0.000000119 0.000001824 -0.000000086 18 6 0.000000205 -0.000001231 -0.000000894 19 6 0.000000159 -0.000000596 -0.000000984 20 6 0.000000103 0.000002151 -0.000000522 21 6 -0.000000475 -0.000002231 0.000002781 22 6 -0.000000110 -0.000002379 -0.000001232 23 6 -0.000000002 0.000000878 -0.000000918 24 6 -0.000000016 -0.000000315 -0.000000503 25 6 -0.000000649 -0.000000547 0.000003461 26 6 -0.000000099 -0.000001071 -0.000000533 27 6 0.000000032 0.000001168 0.000000194 28 6 0.000000133 -0.000000301 -0.000000195 29 6 0.000000014 0.000002058 0.000000449 30 6 -0.000000028 0.000001194 0.000000466 31 6 -0.000000097 0.000001956 0.000000914 32 1 0.000000131 -0.000001358 -0.000002247 33 1 -0.000000153 -0.000001353 0.000001414 34 1 -0.000000017 -0.000002442 0.000000540 35 1 0.000000154 0.000001893 -0.000002290 36 1 0.000000231 0.000001450 -0.000002988 37 1 0.000000261 0.000000632 -0.000003915 38 1 -0.000000046 0.000001429 0.000001497 39 1 -0.000000006 0.000002749 0.000000062 40 1 0.000000026 -0.000001557 -0.000001438 41 1 0.000000066 0.000003294 -0.000000380 42 1 -0.000000145 -0.000002999 0.000002367 43 1 -0.000000038 -0.000003557 -0.000001161 44 1 -0.000000281 0.000001055 0.000005141 45 1 0.000000041 -0.000002237 -0.000001025 46 1 0.000000007 0.000001853 0.000000122 47 1 -0.000000020 -0.000000927 -0.000000211 48 1 0.000000016 0.000003188 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001483 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 0.000000066 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 29 DE= 1.05D-11 DEPred=-1.08D-10 R=-9.67D-02 Trust test=-9.67D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00256 0.00283 0.00383 0.00576 0.00723 Eigenvalues --- 0.00868 0.01005 0.01321 0.01430 0.01490 Eigenvalues --- 0.01597 0.01811 0.01913 0.02094 0.02112 Eigenvalues --- 0.02149 0.02156 0.02181 0.02187 0.02193 Eigenvalues --- 0.02201 0.02211 0.02212 0.02227 0.02236 Eigenvalues --- 0.02252 0.02273 0.02280 0.02289 0.02390 Eigenvalues --- 0.02497 0.02535 0.02681 0.02792 0.03893 Eigenvalues --- 0.04320 0.04874 0.05213 0.05434 0.05548 Eigenvalues --- 0.05648 0.05759 0.05916 0.06641 0.06736 Eigenvalues --- 0.07469 0.08170 0.08272 0.09261 0.12615 Eigenvalues --- 0.14675 0.15455 0.15915 0.15995 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16044 0.16067 0.16181 0.16448 0.17019 Eigenvalues --- 0.17671 0.19403 0.20890 0.21997 0.22240 Eigenvalues --- 0.22597 0.22929 0.23452 0.24034 0.24087 Eigenvalues --- 0.24367 0.24655 0.24917 0.25005 0.25129 Eigenvalues --- 0.25338 0.25631 0.25935 0.26193 0.27575 Eigenvalues --- 0.28378 0.28570 0.29357 0.30278 0.31601 Eigenvalues --- 0.32538 0.33388 0.33759 0.34084 0.34488 Eigenvalues --- 0.34559 0.34577 0.34636 0.34901 0.35211 Eigenvalues --- 0.35452 0.35480 0.35522 0.35596 0.35600 Eigenvalues --- 0.35670 0.35731 0.35929 0.36116 0.36274 Eigenvalues --- 0.37135 0.39912 0.40701 0.42022 0.42599 Eigenvalues --- 0.43007 0.43886 0.44536 0.45859 0.46323 Eigenvalues --- 0.46629 0.46724 0.47372 0.47504 0.47709 Eigenvalues --- 0.48025 0.49484 0.50006 0.50134 0.52525 Eigenvalues --- 0.52932 0.53707 0.55261 0.56724 0.61345 Eigenvalues --- 0.64457 0.66420 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.09716061D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94755 0.05245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 -0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 -0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 0.00000 0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D2 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00001 -0.00001 -0.00673 D4 3.12556 -0.00000 -0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 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0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.539388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571577 2.611220 2 9 0 -3.549521 -0.897115 1.751083 3 9 0 -6.947293 -0.978537 -1.464766 4 8 0 -0.786411 0.288428 -1.238370 5 7 0 -2.180520 2.002262 0.773469 6 7 0 1.563255 -1.046933 0.241371 7 7 0 -1.974237 2.736712 -0.338722 8 7 0 -3.798863 3.473464 0.762242 9 7 0 8.678222 0.816139 -1.719453 10 6 0 -1.504054 -0.188475 -0.127710 11 6 0 -0.870763 -1.550157 0.279588 12 6 0 -1.369832 0.828208 1.031389 13 6 0 -2.977507 -0.400401 -0.488770 14 6 0 -0.778387 -2.495470 -0.920782 15 6 0 0.492171 -1.365270 0.895448 16 6 0 -3.933657 -0.749682 0.462340 17 6 0 -3.426576 -0.254436 -1.801821 18 6 0 2.659912 -0.941223 1.072563 19 6 0 -5.271456 -0.949378 0.170844 20 6 0 -4.760808 -0.446804 -2.148054 21 6 0 -3.278472 2.444685 1.407112 22 6 0 2.403262 -1.186814 2.393783 23 6 0 -5.659418 -0.790789 -1.151141 24 6 0 3.963369 -0.574834 0.487435 25 6 0 -2.968127 3.607882 -0.299707 26 6 0 5.148925 -0.668210 1.227444 27 6 0 4.018628 -0.123053 -0.836900 28 6 0 6.363548 -0.309394 0.665061 29 6 0 5.229475 0.236700 -1.409401 30 6 0 6.405819 0.145873 -0.657924 31 6 0 7.664668 0.517239 -1.246612 32 1 0 -1.528610 -1.982807 1.041213 33 1 0 -0.322141 1.130796 1.103917 34 1 0 -1.694221 0.405392 1.982305 35 1 0 -0.109019 -2.071974 -1.670118 36 1 0 -1.764322 -2.646641 -1.366313 37 1 0 -0.385595 -3.463926 -0.603886 38 1 0 -1.010272 1.228962 -1.350757 39 1 0 -2.700462 0.008075 -2.562259 40 1 0 -5.980413 -1.215599 0.944470 41 1 0 -5.107679 -0.334469 -3.168008 42 1 0 -3.645435 1.993864 2.318731 43 1 0 3.080926 -1.154945 3.233786 44 1 0 -3.090137 4.364755 -1.060851 45 1 0 5.128728 -1.036544 2.247603 46 1 0 3.098624 -0.057436 -1.405990 47 1 0 7.280458 -0.384584 1.238694 48 1 0 5.271301 0.588860 -2.434016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541222 4.239943 6.293880 0.000000 5 N 4.970462 3.352056 6.051197 2.988020 0.000000 6 N 2.561594 5.333119 8.680150 3.081193 4.857630 7 N 5.886861 4.478114 6.308909 2.866076 1.348681 8 N 7.036579 4.487977 5.890033 4.818897 2.187143 9 N 9.348775 12.825660 15.730303 9.491533 11.204188 10 C 3.804047 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347735 2.385729 3.818254 12 C 3.567255 2.871540 6.372063 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828644 14 C 3.955736 4.168068 6.375924 2.801966 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213517 3.612655 3.610177 2.753661 3.643825 18 C 2.536444 6.246551 9.936691 4.327771 5.673037 19 C 6.521847 2.337722 2.341901 4.861448 4.316158 20 C 7.363722 4.107707 2.351667 4.142937 4.603380 21 C 5.810737 3.370372 5.781555 4.225918 1.342661 22 C 1.716613 5.994383 10.117542 5.053997 5.814351 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625234 11.091285 5.126795 6.668629 25 C 7.005998 4.983850 6.182747 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497969 7.813979 27 C 4.970670 8.035777 11.017146 4.839307 6.748310 28 C 6.078993 9.989685 13.496756 7.423096 8.851927 29 C 6.288888 9.399201 12.237383 6.018539 7.924024 30 C 6.759237 10.295627 13.424638 7.217023 8.900578 31 C 8.193566 11.693785 14.689940 8.454180 10.159417 32 H 2.793051 2.401401 6.053975 3.302404 4.046906 33 H 3.273002 3.866165 7.412156 2.532082 2.078995 34 H 3.201778 2.278624 6.433687 3.348216 2.061011 35 H 4.394174 4.992190 6.928186 2.493344 5.182821 36 H 4.823982 3.995740 5.445682 3.096338 5.134607 37 H 3.898082 4.705829 7.069240 3.826668 5.915917 38 H 5.159415 4.537555 6.335162 0.973319 2.545547 39 H 6.413116 4.488339 4.495939 2.344114 3.920996 40 H 6.937539 2.580947 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773349 5.437261 42 H 5.663002 2.947742 5.835434 4.871909 2.129291 43 H 2.453565 6.799097 11.075770 6.086033 6.610895 44 H 7.964214 5.983751 6.602391 4.685627 3.126261 45 H 4.431681 8.693560 12.633897 6.992598 8.051864 46 H 4.896164 7.407429 10.088228 3.904000 6.071389 47 H 6.783164 10.854201 14.494495 8.465410 9.768499 48 H 7.114328 9.875731 12.356788 6.181885 8.235004 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911915 12.996070 0.000000 10 C 3.206486 2.970238 4.412251 10.354788 0.000000 11 C 2.485787 4.469587 5.834680 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417805 1.547634 13 C 4.644312 3.297051 4.152889 11.783487 1.531778 14 C 2.988670 5.398572 6.898117 10.051471 2.545149 15 C 1.294750 4.942934 6.468698 8.866097 2.533103 16 C 5.509376 4.078722 4.235926 12.894631 2.562437 17 C 5.449871 3.632756 4.539852 12.152327 2.550115 18 C 1.380113 6.082291 7.829530 6.863216 4.398397 19 C 6.835771 4.971777 4.698916 14.187451 3.855052 20 C 6.786993 4.601460 4.976310 13.505045 3.841220 21 C 6.082159 2.198692 1.321003 12.465556 3.526722 22 C 2.314747 6.482525 7.927576 7.765671 4.756230 23 C 7.360143 5.165641 5.030562 14.438598 4.321718 24 C 2.458449 6.848652 8.758794 5.388413 5.515468 25 C 6.518703 1.322225 1.354963 12.060139 4.072520 26 C 3.738021 8.048963 9.870804 4.831504 6.806520 27 C 2.836385 6.658893 8.752448 4.834542 5.568415 28 C 4.875069 8.933365 10.844079 3.508624 7.908367 29 C 4.220656 7.699992 9.833796 3.510803 6.867599 30 C 5.067736 8.777225 10.827062 2.596135 7.934671 31 C 6.472092 9.932714 12.007801 1.157675 9.263662 32 H 3.327948 4.937273 5.916314 10.937769 2.141638 33 H 3.006860 2.718381 4.206237 9.438059 2.157383 34 H 3.968784 3.301610 3.915499 11.020857 2.200229 35 H 2.738795 5.326829 7.091065 9.249823 2.805835 36 H 4.026970 5.484569 6.791597 11.007373 2.764861 37 H 3.217815 6.406404 7.851375 10.085446 3.493748 38 H 3.786503 2.055906 4.156776 9.704291 1.936180 39 H 5.210822 3.594020 4.926227 11.438432 2.719753 40 H 7.578240 5.772070 5.174909 15.036623 4.716179 41 H 7.525479 5.220677 5.626741 13.909467 4.717080 42 H 6.379053 3.225955 2.153001 13.021769 3.915762 43 H 3.357013 7.311804 8.652294 7.729778 5.766780 44 H 7.255081 2.101720 2.149503 12.309374 4.911040 45 H 4.091170 8.448588 10.111792 5.636388 7.096135 46 H 2.459728 5.888993 8.046354 5.656262 4.778683 47 H 5.841213 9.893438 11.741503 3.485127 8.892309 48 H 4.856245 7.842279 10.040163 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862193 4.489374 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401298 5.874585 4.267436 2.215917 19 C 4.442844 4.372987 2.449217 4.875420 5.823865 20 C 4.716279 4.820086 2.436296 4.643588 6.140055 21 C 4.798660 2.529243 3.432122 6.006217 5.384728 22 C 3.914215 4.489173 6.154692 4.777218 2.434979 23 C 5.055180 5.077907 2.789943 5.175275 6.508502 24 C 4.935917 5.541430 7.011360 5.306238 3.583361 25 C 5.598204 3.471736 4.012751 6.513955 6.175297 26 C 6.157345 6.691181 8.309995 6.564052 4.720325 27 C 5.214337 5.781947 7.010280 5.352266 4.120684 28 C 7.350057 7.825185 9.412488 7.635513 5.970011 29 C 6.577115 7.061034 8.282996 6.617999 5.506423 30 C 7.530211 7.986245 9.400736 7.658890 6.298234 31 C 8.913865 9.322456 10.708515 8.970382 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162968 4.697368 4.014530 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756334 3.746039 39 H 3.721825 3.918865 2.131423 3.557606 4.902522 40 H 5.163577 5.044022 3.425809 5.672593 6.474499 41 H 5.596005 5.740928 3.423491 5.335047 6.995180 42 H 4.941356 2.862581 3.749760 6.234463 5.516275 43 H 4.949679 5.347214 7.150620 5.826812 3.494812 44 H 6.458218 4.454669 4.800695 7.240614 7.035141 45 H 6.334885 6.869335 8.579247 6.860112 4.840873 46 H 4.563488 5.166458 6.154534 4.605503 3.714922 47 H 8.289803 8.737355 10.402415 8.606053 6.867343 48 H 7.047267 7.494729 8.532611 6.957132 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394973 4.195764 6.844027 4.125531 4.816350 22 C 6.639134 7.242888 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743037 1.474997 9.247837 9.114464 25 C 4.527839 4.169415 7.365617 5.127900 4.803184 26 C 9.115114 9.104222 2.508726 10.477585 10.471190 27 C 8.082050 7.508621 2.482249 9.381046 8.882705 28 C 10.308607 10.096289 3.779178 11.663068 11.475356 29 C 9.404220 8.678849 3.761689 10.685200 10.040844 30 C 10.438475 9.906803 4.267105 11.757771 11.281193 31 C 11.791809 11.131910 5.705547 13.095933 12.495377 32 H 2.764045 3.830455 4.316202 3.979248 4.793520 33 H 4.121998 4.472103 3.631376 5.449171 5.724151 34 H 2.942713 4.213791 4.647524 4.232423 5.214409 35 H 4.574241 3.785098 4.058063 5.594650 4.950630 36 H 3.412981 2.945403 5.332018 4.188501 3.798596 37 H 4.592680 4.580768 4.295303 5.549306 5.534435 38 H 3.968442 2.870968 4.904328 5.021765 4.184543 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325102 4.699117 7.065768 3.989992 5.210862 43 H 7.553113 8.277429 2.212196 8.898660 9.537214 44 H 5.402694 4.690325 8.109743 5.874966 5.208095 45 H 9.241011 9.497513 2.735847 10.605864 10.838474 46 H 7.309093 6.540163 2.667728 8.563890 7.903983 47 H 11.246884 11.131138 4.656919 12.609910 12.508638 48 H 9.742269 8.761500 4.632127 10.968190 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762547 8.816470 0.000000 24 C 7.899845 2.538230 9.763688 0.000000 25 C 2.088677 7.687381 5.226499 8.133901 0.000000 26 C 8.985734 3.027864 11.067654 1.400670 9.300736 27 C 8.054597 3.765409 9.706142 1.400365 7.938715 28 C 10.055056 4.409332 12.168897 2.421337 10.166415 29 C 9.230011 4.947533 10.940312 2.420661 8.932915 30 C 10.165353 5.206671 12.111587 2.792280 9.999235 31 C 11.424080 6.621077 13.388477 4.230740 11.113282 32 H 4.774786 4.233518 4.826065 5.696568 5.926726 33 H 3.249326 3.803011 6.104450 4.653474 3.886819 34 H 2.645640 4.415179 5.193469 5.933279 4.133565 35 H 6.317830 4.859049 5.719939 4.845699 6.504866 36 H 5.992173 5.799843 4.319984 6.366726 6.458007 37 H 6.879283 4.684975 5.937876 5.333978 7.534751 38 H 3.772075 5.613356 5.072850 5.600868 3.255328 39 H 4.693300 7.213745 3.374146 7.351670 4.260211 40 H 4.572986 8.508075 2.162196 9.974881 5.821324 41 H 5.656979 9.384788 2.140186 9.782839 5.324187 42 H 1.081181 6.834404 4.883691 8.236853 3.149606 43 H 7.532331 1.079745 9.785388 2.942393 8.471195 44 H 3.132567 8.540014 5.760988 8.749210 1.080316 45 H 9.138183 2.733517 11.313530 2.160887 9.675668 46 H 7.405505 4.024586 8.792387 2.144887 7.173834 47 H 10.932709 5.075908 13.164980 3.406416 11.105853 48 H 9.554944 5.889508 11.091880 3.405840 9.030943 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144741 8.076383 7.523526 8.388892 33 H 5.760577 4.917437 6.853115 6.159271 7.024215 34 H 6.967861 6.392481 8.195956 7.711660 8.523427 35 H 6.165419 4.640045 7.103089 5.822154 6.956040 36 H 7.644262 6.331768 8.697786 7.564966 8.663207 37 H 6.465346 5.532894 7.557264 6.772924 7.691350 38 H 6.941331 5.232765 7.797646 6.318422 7.526719 39 H 8.742544 6.938316 9.626664 8.016561 9.304291 40 H 11.146383 10.215075 12.380333 11.546059 12.563439 41 H 11.163749 9.421690 12.094714 10.501223 11.793722 42 H 9.253016 8.554367 10.402854 9.785225 10.644400 43 H 2.922146 4.302856 4.253106 5.302087 5.281330 44 H 9.922155 8.409822 10.686375 9.293991 10.398774 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348087 3.339765 0.000000 34 H 9.900870 2.572271 1.783362 0.000000 35 H 8.204486 3.061781 4.242455 4.689392 0.000000 36 H 9.946372 2.508470 4.738244 4.531343 1.778361 37 H 9.003861 2.491295 4.902254 4.834513 1.775070 38 H 8.704710 4.038027 2.551193 3.500765 3.436630 39 H 10.460693 4.280405 4.511958 4.671557 3.440653 40 H 13.928094 4.518464 6.127564 4.698527 6.484035 41 H 12.944111 5.765787 6.580100 6.222926 5.499927 42 H 11.950336 4.682618 3.642107 2.538437 6.704341 43 H 6.624263 5.171127 4.619720 5.177150 5.921567 44 H 11.423822 6.866483 4.775617 5.185165 7.119673 45 H 4.588548 6.831614 5.976400 6.978696 6.622284 46 H 4.604824 5.577379 4.406037 5.887794 3.796986 47 H 2.671638 8.955054 7.753325 9.040016 8.118672 48 H 2.672689 8.057883 6.640576 8.249609 6.050737 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016276 6.225301 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295409 42 H 6.217108 6.996837 4.581954 5.353541 4.200163 43 H 6.845619 5.663558 6.590822 8.268688 9.346256 44 H 7.142182 8.295276 3.774000 4.624579 6.596617 45 H 7.947764 6.665654 7.467800 9.247823 11.186744 46 H 5.509429 4.938353 4.305914 5.913599 9.449599 47 H 9.680445 8.464385 8.834307 10.687385 13.290141 48 H 7.817189 7.195479 6.406351 7.993920 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137068 0.000000 43 H 10.426380 7.483064 0.000000 44 H 5.531120 4.165460 9.327004 0.000000 45 H 11.601973 9.283015 2.275977 10.376398 0.000000 46 H 8.397908 7.972685 4.767846 7.614174 4.292868 47 H 13.148668 11.233816 4.712740 11.635866 2.464323 48 H 10.445788 10.201510 6.321596 9.276670 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184661832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000079 -0.000002577 -0.000001549 2 9 -0.000000029 -0.000002288 -0.000001085 3 9 0.000000035 0.000001187 -0.000001174 4 8 0.000000001 0.000001400 0.000000518 5 7 0.000000146 -0.000000666 0.000002652 6 7 0.000000061 -0.000000015 -0.000001112 7 7 -0.000001160 -0.000000817 0.000002703 8 7 -0.000001225 -0.000002012 0.000003479 9 7 0.000000027 0.000002665 0.000001221 10 6 -0.000000147 0.000000062 -0.000000173 11 6 0.000000106 -0.000000481 -0.000001731 12 6 -0.000000216 -0.000001263 0.000001062 13 6 -0.000000039 0.000000285 -0.000000279 14 6 0.000000203 0.000001053 -0.000002795 15 6 -0.000000002 -0.000001399 -0.000001569 16 6 0.000000162 -0.000000827 -0.000000977 17 6 0.000000190 0.000001806 -0.000000004 18 6 0.000000171 -0.000000852 -0.000000809 19 6 0.000000190 -0.000000576 -0.000000953 20 6 0.000000130 0.000002149 -0.000000574 21 6 0.000000174 -0.000001778 0.000003200 22 6 0.000000059 -0.000002974 -0.000001381 23 6 -0.000000012 0.000000857 -0.000000879 24 6 -0.000000018 -0.000000280 -0.000000486 25 6 0.000001042 0.000001388 0.000005019 26 6 -0.000000201 -0.000001144 -0.000000563 27 6 0.000000005 0.000001185 0.000000270 28 6 0.000000134 -0.000000333 -0.000000043 29 6 -0.000000139 0.000002055 0.000000354 30 6 -0.000000101 0.000001186 0.000000514 31 6 0.000000137 0.000001992 0.000000807 32 1 0.000000129 -0.000001353 -0.000002245 33 1 -0.000000126 -0.000001354 0.000001420 34 1 -0.000000006 -0.000002440 0.000000544 35 1 0.000000151 0.000001889 -0.000002282 36 1 0.000000210 0.000001442 -0.000003004 37 1 0.000000262 0.000000648 -0.000003908 38 1 -0.000000063 0.000001438 0.000001509 39 1 -0.000000000 0.000002742 0.000000032 40 1 0.000000020 -0.000001547 -0.000001445 41 1 0.000000058 0.000003284 -0.000000391 42 1 -0.000000148 -0.000002995 0.000002398 43 1 -0.000000016 -0.000003630 -0.000001176 44 1 -0.000000353 0.000000983 0.000005090 45 1 0.000000039 -0.000002245 -0.000001031 46 1 0.000000027 0.000001862 0.000000123 47 1 0.000000015 -0.000000924 -0.000000217 48 1 0.000000039 0.000003213 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005090 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000863 RMS 0.000000113 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 30 DE= 3.23D-11 DEPred=-1.54D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00222 0.00288 0.00383 0.00601 0.00742 Eigenvalues --- 0.00885 0.01020 0.01319 0.01431 0.01501 Eigenvalues --- 0.01637 0.01810 0.01915 0.02094 0.02112 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02193 Eigenvalues --- 0.02199 0.02211 0.02214 0.02231 0.02237 Eigenvalues --- 0.02253 0.02273 0.02281 0.02302 0.02472 Eigenvalues --- 0.02511 0.02616 0.02784 0.02974 0.03901 Eigenvalues --- 0.04350 0.04874 0.05206 0.05448 0.05547 Eigenvalues --- 0.05649 0.05759 0.05927 0.06725 0.06882 Eigenvalues --- 0.07474 0.08226 0.08273 0.09266 0.12638 Eigenvalues --- 0.14628 0.15513 0.15915 0.15994 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16046 0.16068 0.16176 0.16452 0.17038 Eigenvalues --- 0.17652 0.19396 0.20893 0.21997 0.22261 Eigenvalues --- 0.22601 0.23014 0.23454 0.24036 0.24088 Eigenvalues --- 0.24363 0.24587 0.24917 0.25005 0.25141 Eigenvalues --- 0.25325 0.25613 0.25949 0.26209 0.27586 Eigenvalues --- 0.28544 0.28594 0.29376 0.30311 0.31603 Eigenvalues --- 0.32480 0.33365 0.33810 0.34107 0.34487 Eigenvalues --- 0.34547 0.34576 0.34631 0.34898 0.35218 Eigenvalues --- 0.35456 0.35480 0.35522 0.35582 0.35605 Eigenvalues --- 0.35666 0.35725 0.35933 0.36113 0.36270 Eigenvalues --- 0.37170 0.39918 0.40691 0.42044 0.42596 Eigenvalues --- 0.43033 0.43943 0.44583 0.45853 0.46429 Eigenvalues --- 0.46632 0.46731 0.47390 0.47513 0.47713 Eigenvalues --- 0.48042 0.49513 0.49933 0.50347 0.52558 Eigenvalues --- 0.52945 0.53686 0.55257 0.56693 0.61440 Eigenvalues --- 0.64264 0.66232 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.51194534D-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= 2.22459806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 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0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.740178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571598 2.611214 2 9 0 -3.549520 -0.897097 1.751088 3 9 0 -6.947302 -0.978532 -1.464750 4 8 0 -0.786415 0.288411 -1.238383 5 7 0 -2.180504 2.002261 0.773458 6 7 0 1.563249 -1.046934 0.241370 7 7 0 -1.974223 2.736704 -0.338738 8 7 0 -3.798832 3.473479 0.762240 9 7 0 8.678212 0.816180 -1.719435 10 6 0 -1.504054 -0.188484 -0.127718 11 6 0 -0.870767 -1.550166 0.279583 12 6 0 -1.369823 0.828203 1.031377 13 6 0 -2.977510 -0.400406 -0.488771 14 6 0 -0.778395 -2.495483 -0.920785 15 6 0 0.492166 -1.365282 0.895444 16 6 0 -3.933658 -0.749674 0.462345 17 6 0 -3.426582 -0.254451 -1.801822 18 6 0 2.659907 -0.941232 1.072561 19 6 0 -5.271459 -0.949365 0.170855 20 6 0 -4.760816 -0.446816 -2.148049 21 6 0 -3.278445 2.444697 1.407109 22 6 0 2.403260 -1.186843 2.393778 23 6 0 -5.659425 -0.790787 -1.151130 24 6 0 3.963362 -0.574834 0.487436 25 6 0 -2.968093 3.607898 -0.299707 26 6 0 5.148918 -0.668206 1.227446 27 6 0 4.018622 -0.123046 -0.836896 28 6 0 6.363540 -0.309381 0.665067 29 6 0 5.229467 0.236717 -1.409394 30 6 0 6.405811 0.145893 -0.657915 31 6 0 7.664659 0.517271 -1.246600 32 1 0 -1.528616 -1.982813 1.041209 33 1 0 -0.322129 1.130785 1.103900 34 1 0 -1.694210 0.405391 1.982296 35 1 0 -0.109026 -2.071991 -1.670121 36 1 0 -1.764331 -2.646650 -1.366317 37 1 0 -0.385607 -3.463940 -0.603887 38 1 0 -1.010268 1.228948 -1.350771 39 1 0 -2.700469 0.008050 -2.562265 40 1 0 -5.980415 -1.215576 0.944487 41 1 0 -5.107689 -0.334489 -3.168003 42 1 0 -3.645408 1.993880 2.318730 43 1 0 3.080925 -1.154986 3.233780 44 1 0 -3.090100 4.364771 -1.060851 45 1 0 5.128722 -1.036542 2.247605 46 1 0 3.098618 -0.057430 -1.405988 47 1 0 7.280449 -0.384568 1.238702 48 1 0 5.271292 0.588882 -2.434007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541230 4.239943 6.293879 0.000000 5 N 4.970466 3.352050 6.051203 2.988021 0.000000 6 N 2.561594 5.333114 8.680150 3.081191 4.857612 7 N 5.886867 4.478107 6.308914 2.866075 1.348681 8 N 7.036581 4.487974 5.890054 4.818900 2.187143 9 N 9.348775 12.825649 15.730306 9.491528 11.204152 10 C 3.804051 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125306 6.347735 2.385729 3.818254 12 C 3.567259 2.871536 6.372065 2.404902 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828648 14 C 3.955733 4.168078 6.375927 2.801964 5.006602 15 C 1.746457 4.157710 7.814459 2.987087 4.300976 16 C 5.213298 1.352832 3.584427 3.724948 3.277726 17 C 6.213516 3.612655 3.610177 2.753660 3.643834 18 C 2.536445 6.246545 9.936690 4.327774 5.673023 19 C 6.521843 2.337722 2.341901 4.861447 4.316160 20 C 7.363719 4.107707 2.351667 4.142936 4.603390 21 C 5.810738 3.370370 5.781572 4.225921 1.342661 22 C 1.716613 5.994380 10.117541 5.054008 5.814354 23 C 7.468287 3.589690 1.338743 4.991845 4.858812 24 C 3.983086 7.625226 11.091285 5.126795 6.668607 25 C 7.006002 4.983853 6.182780 4.081644 2.085677 26 C 4.704224 8.717190 12.396078 6.497969 7.813957 27 C 4.970670 8.035769 11.017147 4.839304 6.748283 28 C 6.078993 9.989675 13.496755 7.423095 8.851900 29 C 6.288889 9.399191 12.237386 6.018534 7.923993 30 C 6.759237 10.295617 13.424639 7.217019 8.900547 31 C 8.193566 11.693774 14.689942 8.454176 10.159383 32 H 2.793049 2.401408 6.053971 3.302403 4.046908 33 H 3.273009 3.866162 7.412159 2.532083 2.078995 34 H 3.201779 2.278620 6.433688 3.348216 2.061010 35 H 4.394172 4.992198 6.928193 2.493342 5.182821 36 H 4.823979 3.995753 5.445686 3.096332 5.134609 37 H 3.898077 4.705840 7.069241 3.826666 5.915918 38 H 5.159422 4.537553 6.335166 0.973319 2.545548 39 H 6.413117 4.488339 4.495939 2.344114 3.921006 40 H 6.937534 2.580947 2.606814 5.831341 4.982274 41 H 8.317334 5.190557 2.588443 4.773348 5.437273 42 H 5.663001 2.947738 5.835448 4.871911 2.129291 43 H 2.453565 6.799094 11.075769 6.086046 6.610902 44 H 7.964219 5.983755 6.602425 4.685636 3.126261 45 H 4.431681 8.693552 12.633895 6.992600 8.051846 46 H 4.896165 7.407422 10.088231 3.903996 6.071363 47 H 6.783163 10.854190 14.494494 8.465409 9.768472 48 H 7.114329 9.875722 12.356791 6.181878 8.234971 6 7 8 9 10 6 N 0.000000 7 N 5.212116 0.000000 8 N 7.032592 2.254814 0.000000 9 N 7.611744 10.911880 12.996021 0.000000 10 C 3.206480 2.970238 4.412255 10.354780 0.000000 11 C 2.485787 4.469585 5.834683 10.038858 1.555997 12 C 3.569756 2.425880 3.601389 10.417779 1.547634 13 C 4.644308 3.297053 4.152900 11.783483 1.531778 14 C 2.988678 5.398570 6.898124 10.051486 2.545149 15 C 1.294749 4.942931 6.468695 8.866099 2.533103 16 C 5.509372 4.078719 4.235933 12.894624 2.562437 17 C 5.449869 3.632764 4.539872 12.152328 2.550115 18 C 1.380113 6.082281 7.829513 6.863216 4.398395 19 C 6.835768 4.971776 4.698927 14.187448 3.855052 20 C 6.786992 4.601468 4.976335 13.505049 3.841220 21 C 6.082141 2.198691 1.321003 12.465512 3.526726 22 C 2.314747 6.482532 7.927575 7.765671 4.756234 23 C 7.360142 5.165645 5.030582 14.438599 4.321718 24 C 2.458449 6.848633 8.758768 5.388414 5.515463 25 C 6.518687 1.322225 1.354963 12.060088 4.072530 26 C 3.738021 8.048943 9.870775 4.831504 6.806515 27 C 2.836385 6.658868 8.752417 4.834543 5.568408 28 C 4.875069 8.933340 10.844043 3.508624 7.908361 29 C 4.220656 7.699961 9.833758 3.510804 6.867591 30 C 5.067737 8.777195 10.827021 2.596135 7.934663 31 C 6.472093 9.932680 12.007756 1.157674 9.263654 32 H 3.327949 4.937273 5.916319 10.937772 2.141638 33 H 3.006837 2.718381 4.206234 9.438026 2.157383 34 H 3.968767 3.301610 3.915499 11.020830 2.200228 35 H 2.738803 5.326827 7.091070 9.249838 2.805835 36 H 4.026976 5.484567 6.791607 11.007388 2.764861 37 H 3.217828 6.406402 7.851381 10.085469 3.493748 38 H 3.786494 2.055906 4.156780 9.704274 1.936180 39 H 5.210820 3.594031 4.926248 11.438436 2.719752 40 H 7.578237 5.772067 5.174916 15.036617 4.716179 41 H 7.525478 5.220688 5.626770 13.909474 4.717080 42 H 6.379035 3.225955 2.153001 13.021727 3.915765 43 H 3.357013 7.311817 8.652298 7.729777 5.766787 44 H 7.255066 2.101720 2.149503 12.309322 4.911049 45 H 4.091172 8.448573 10.111766 5.636387 7.096132 46 H 2.459728 5.888967 8.046325 5.656263 4.778676 47 H 5.841214 9.893413 11.741465 3.485127 8.892303 48 H 4.856246 7.842244 10.040122 3.488464 7.199208 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880427 3.858198 2.488045 0.000000 16 C 3.171040 3.063779 1.393136 3.862200 4.489373 17 C 3.541654 3.664617 1.395375 3.579294 4.885261 18 C 3.669506 4.401286 5.874583 4.267440 2.215917 19 C 4.442845 4.372987 2.449217 4.875427 5.823864 20 C 4.716276 4.820090 2.436296 4.643586 6.140053 21 C 4.798662 2.529242 3.432132 6.006223 5.384724 22 C 3.914215 4.489176 6.154694 4.777216 2.434979 23 C 5.055180 5.077909 2.789943 5.175278 6.508501 24 C 4.935918 5.541412 7.011357 5.306246 3.583362 25 C 5.598212 3.471736 4.012771 6.513967 6.175297 26 C 6.157346 6.691163 8.309991 6.564060 4.720326 27 C 5.214338 5.781925 7.010277 5.352276 4.120684 28 C 7.350058 7.825163 9.412484 7.635523 5.970011 29 C 6.577116 7.061009 8.282992 6.618011 5.506424 30 C 7.530213 7.986221 9.400732 7.658902 6.298235 31 C 8.913867 9.322431 10.708510 8.970395 7.718614 32 H 1.095456 2.815515 2.635175 2.162194 2.118054 33 H 2.857972 1.092922 3.454301 4.178199 2.633796 34 H 2.720569 1.090066 2.898679 4.204957 3.016085 35 H 2.157289 4.159186 3.523917 1.090369 2.728185 36 H 2.170188 4.240186 2.699538 1.092437 3.442273 37 H 2.162968 4.697367 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695901 3.756332 3.746040 39 H 3.721820 3.918869 2.131423 3.557598 4.902521 40 H 5.163579 5.044021 3.425809 5.672602 6.474498 41 H 5.596001 5.740932 3.423492 5.335042 6.995178 42 H 4.941358 2.862581 3.749767 6.234469 5.516270 43 H 4.949679 5.347221 7.150623 5.826808 3.494812 44 H 6.458226 4.454670 4.800715 7.240627 7.035142 45 H 6.334887 6.869321 8.579244 6.860119 4.840874 46 H 4.563489 5.166436 6.154532 4.605514 3.714923 47 H 8.289805 8.737334 10.402411 8.606063 6.867344 48 H 7.047269 7.494703 8.532607 6.957145 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766025 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394980 4.195781 6.844010 4.125541 4.816370 22 C 6.639133 7.242891 1.368139 7.993691 8.514682 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898996 7.743037 1.474997 9.247834 9.114465 25 C 4.527854 4.169448 7.365602 5.127921 4.803221 26 C 9.115109 9.104222 2.508726 10.477581 10.471190 27 C 8.082045 7.508622 2.482250 9.381043 8.882707 28 C 10.308601 10.096289 3.779178 11.663063 11.475357 29 C 9.404214 8.678850 3.761690 10.685197 10.040846 30 C 10.438469 9.906803 4.267105 11.757767 11.281195 31 C 11.791802 11.131911 5.705548 13.095929 12.495379 32 H 2.764045 3.830449 4.316202 3.979247 4.793514 33 H 4.121997 4.472106 3.631360 5.449171 5.724155 34 H 2.942712 4.213793 4.647509 4.232422 5.214411 35 H 4.574249 3.785099 4.058068 5.594659 4.950633 36 H 3.412991 2.945397 5.332022 4.188511 3.798592 37 H 4.592685 4.580763 4.295311 5.549312 5.534431 38 H 3.968443 2.870974 4.904325 5.021767 4.184549 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645625 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325107 4.699130 7.065750 3.990000 5.210878 43 H 7.553112 8.277433 2.212196 8.898658 9.537216 44 H 5.402708 4.690359 8.109729 5.874987 5.208134 45 H 9.241006 9.497513 2.735847 10.605860 10.838474 46 H 7.309089 6.540164 2.667729 8.563888 7.903986 47 H 11.246877 11.131138 4.656918 12.609905 12.508638 48 H 9.742264 8.761500 4.632128 10.968187 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762563 8.816469 0.000000 24 C 7.899819 2.538230 9.763687 0.000000 25 C 2.088677 7.687381 5.226530 8.133874 0.000000 26 C 8.985705 3.027862 11.067653 1.400670 9.300705 27 C 8.054567 3.765410 9.706143 1.400365 7.938683 28 C 10.055021 4.409331 12.168896 2.421337 10.166378 29 C 9.229975 4.947534 10.940313 2.420661 8.932875 30 C 10.165315 5.206671 12.111587 2.792280 9.999193 31 C 11.424039 6.621077 13.388478 4.230741 11.113234 32 H 4.774792 4.233516 4.826061 5.696569 5.926736 33 H 3.249324 3.803015 6.104452 4.653451 3.886814 34 H 2.645640 4.415176 5.193471 5.933260 4.133565 35 H 6.317835 4.859047 5.719945 4.845707 6.504878 36 H 5.992182 5.799841 4.319988 6.366733 6.458024 37 H 6.879288 4.684970 5.937876 5.333991 7.534762 38 H 3.772078 5.613364 5.072854 5.600860 3.255337 39 H 4.693317 7.213749 3.374146 7.351672 4.260246 40 H 4.572993 8.508071 2.162196 9.974876 5.821340 41 H 5.657001 9.384790 2.140186 9.782841 5.324229 42 H 1.081181 6.834399 4.883704 8.236827 3.149607 43 H 7.532333 1.079745 9.785387 2.942393 8.471199 44 H 3.132568 8.540016 5.761021 8.749184 1.080316 45 H 9.138158 2.733514 11.313528 2.160887 9.675641 46 H 7.405477 4.024588 8.792388 2.144887 7.173804 47 H 10.932674 5.075906 13.164979 3.406416 11.105813 48 H 9.554906 5.889509 11.091882 3.405840 9.030900 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808255 6.144743 8.076385 7.523527 8.388894 33 H 5.760554 4.917408 6.853089 6.159239 7.024185 34 H 6.967841 6.392459 8.195933 7.711635 8.523402 35 H 6.165426 4.640056 7.103099 5.822166 6.956052 36 H 7.644269 6.331777 8.697795 7.564977 8.663218 37 H 6.465360 5.532911 7.557280 6.772944 7.691370 38 H 6.941323 5.232751 7.797635 6.318406 7.526704 39 H 8.742546 6.938318 9.626666 8.016564 9.304294 40 H 11.146377 10.215071 12.380327 11.546054 12.563434 41 H 11.163751 9.421694 12.094717 10.501228 11.793727 42 H 9.252987 8.554338 10.402820 9.785190 10.644363 43 H 2.922144 4.302858 4.253105 5.302088 5.281330 44 H 9.922125 8.409790 10.686337 9.293950 10.398731 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406486 1.084251 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.797999 0.000000 33 H 8.348055 3.339766 0.000000 34 H 9.900843 2.572273 1.783362 0.000000 35 H 8.204499 3.061781 4.242450 4.689390 0.000000 36 H 9.946385 2.508470 4.738242 4.531344 1.778360 37 H 9.003882 2.491294 4.902251 4.834512 1.775070 38 H 8.704693 4.038027 2.551192 3.500765 3.436629 39 H 10.460696 4.280397 4.511962 4.671560 3.440650 40 H 13.928089 4.518465 6.127563 4.698525 6.484044 41 H 12.944117 5.765779 6.580105 6.222929 5.499928 42 H 11.950295 4.682623 3.642105 2.538436 6.704345 43 H 6.624263 5.171125 4.619731 5.177152 5.921565 44 H 11.423773 6.866492 4.775613 5.185165 7.119685 45 H 4.588548 6.831616 5.976382 6.978679 6.622291 46 H 4.604824 5.577380 4.406008 5.887773 3.796999 47 H 2.671639 8.955056 7.753300 9.039993 8.118681 48 H 2.672689 8.057884 6.640543 8.249583 6.050751 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058444 4.609614 2.411449 0.000000 40 H 5.016288 6.225309 5.995520 4.955059 0.000000 41 H 4.446371 6.218216 4.747160 2.505786 4.295409 42 H 6.217117 6.996841 4.581956 5.353554 4.200168 43 H 6.845616 5.663550 6.590835 8.268694 9.346251 44 H 7.142198 8.295288 3.774009 4.624616 6.596633 45 H 7.947770 6.665666 7.467794 9.247824 11.186738 46 H 5.509438 4.938370 4.305899 5.913602 9.449597 47 H 9.680454 8.464402 8.834296 10.687387 13.290134 48 H 7.817201 7.195500 6.406332 7.993923 11.885757 41 42 43 44 45 41 H 0.000000 42 H 6.137085 0.000000 43 H 10.426382 7.483063 0.000000 44 H 5.531166 4.165461 9.327010 0.000000 45 H 11.601975 9.282989 2.275971 10.376372 0.000000 46 H 8.397914 7.972659 4.767849 7.614146 4.292868 47 H 13.148671 11.233781 4.712736 11.635826 2.464322 48 H 10.445795 10.201474 6.321598 9.276625 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891412 0.0619909 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184542318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3127 1913. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3299 2880. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000312 -0.000003736 -0.000001717 2 9 0.000000058 -0.000002405 -0.000000867 3 9 0.000000299 0.000001213 -0.000001062 4 8 0.000000051 0.000001443 0.000000563 5 7 -0.000000249 -0.000001501 0.000002045 6 7 0.000000201 -0.000000475 -0.000001371 7 7 0.000000992 0.000001912 0.000004204 8 7 0.000000828 -0.000000072 0.000005215 9 7 0.000000035 0.000002637 0.000001123 10 6 0.000000002 0.000000049 -0.000000284 11 6 0.000000141 -0.000000461 -0.000001748 12 6 -0.000000105 -0.000001535 0.000000991 13 6 0.000000462 0.000000577 -0.000000419 14 6 0.000000310 0.000001066 -0.000002708 15 6 -0.000000081 -0.000000441 -0.000001326 16 6 -0.000000300 -0.000000887 -0.000000704 17 6 -0.000000140 0.000001828 -0.000000390 18 6 0.000000017 -0.000001485 -0.000001137 19 6 0.000000034 -0.000000638 -0.000001080 20 6 0.000000009 0.000002124 -0.000000290 21 6 -0.000001088 -0.000002044 0.000002691 22 6 -0.000000218 -0.000001978 -0.000000976 23 6 0.000000017 0.000000896 -0.000001199 24 6 0.000000014 -0.000000234 -0.000000531 25 6 -0.000001789 -0.000001833 0.000002717 26 6 -0.000000004 -0.000001132 -0.000000475 27 6 -0.000000022 0.000001197 0.000000233 28 6 0.000000246 -0.000000154 -0.000000401 29 6 0.000000217 0.000002040 0.000000521 30 6 -0.000000012 0.000001182 0.000000411 31 6 -0.000000252 0.000001888 0.000001182 32 1 0.000000060 -0.000001366 -0.000002210 33 1 -0.000000102 -0.000001357 0.000001373 34 1 -0.000000069 -0.000002485 0.000000616 35 1 0.000000158 0.000001914 -0.000002280 36 1 0.000000201 0.000001454 -0.000002983 37 1 0.000000251 0.000000637 -0.000003896 38 1 -0.000000186 0.000001422 0.000001538 39 1 0.000000048 0.000002774 0.000000073 40 1 0.000000048 -0.000001559 -0.000001461 41 1 0.000000115 0.000003295 -0.000000270 42 1 -0.000000138 -0.000003054 0.000002375 43 1 -0.000000032 -0.000003485 -0.000001124 44 1 -0.000000204 0.000000990 0.000005227 45 1 -0.000000007 -0.000002252 -0.000001047 46 1 -0.000000075 0.000001796 0.000000117 47 1 -0.000000059 -0.000000909 -0.000000260 48 1 0.000000005 0.000003143 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005227 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001249 RMS 0.000000172 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 DE= 5.00D-12 DEPred=-4.74D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00281 0.00385 0.00587 0.00705 Eigenvalues --- 0.00884 0.00990 0.01269 0.01431 0.01492 Eigenvalues --- 0.01624 0.01814 0.01915 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02182 0.02187 0.02194 Eigenvalues --- 0.02201 0.02211 0.02214 0.02233 0.02237 Eigenvalues --- 0.02256 0.02273 0.02281 0.02300 0.02476 Eigenvalues --- 0.02509 0.02617 0.02785 0.03749 0.04105 Eigenvalues --- 0.04812 0.05009 0.05192 0.05534 0.05637 Eigenvalues --- 0.05664 0.05750 0.05964 0.06718 0.06864 Eigenvalues --- 0.07463 0.08207 0.08295 0.09283 0.12634 Eigenvalues --- 0.14654 0.15581 0.15925 0.15996 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16011 Eigenvalues --- 0.16053 0.16081 0.16190 0.16551 0.17054 Eigenvalues --- 0.17711 0.19418 0.20923 0.22013 0.22281 Eigenvalues --- 0.22627 0.23140 0.23460 0.24053 0.24110 Eigenvalues --- 0.24330 0.24605 0.24908 0.25006 0.25116 Eigenvalues --- 0.25378 0.25670 0.25977 0.26328 0.27489 Eigenvalues --- 0.28480 0.28774 0.29377 0.30306 0.31609 Eigenvalues --- 0.32502 0.33271 0.33586 0.34070 0.34493 Eigenvalues --- 0.34547 0.34576 0.34622 0.34899 0.35212 Eigenvalues --- 0.35453 0.35480 0.35516 0.35581 0.35597 Eigenvalues --- 0.35668 0.35745 0.35923 0.36103 0.36264 Eigenvalues --- 0.37026 0.39917 0.40614 0.42014 0.42572 Eigenvalues --- 0.43033 0.44020 0.44774 0.45846 0.46444 Eigenvalues --- 0.46636 0.46803 0.47414 0.47506 0.47713 Eigenvalues --- 0.48058 0.49615 0.49675 0.50205 0.52659 Eigenvalues --- 0.52932 0.53836 0.55741 0.56683 0.61570 Eigenvalues --- 0.63999 0.65722 1.29770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.30831483D-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= 1.59307104D-03 Quartic linear search produced a step of -0.47296. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 0.00000 -0.00000 2.17960 A39 2.07466 0.00000 -0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 -0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00645 0.00000 0.00001 0.00000 0.00001 0.00646 D2 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00671 -0.00000 -0.00001 -0.00000 -0.00001 -0.00672 D4 3.12557 -0.00000 -0.00000 0.00000 0.00000 3.12557 D5 -2.88203 -0.00000 -0.00000 0.00000 0.00000 -2.88203 D6 -0.80307 -0.00000 -0.00000 0.00000 0.00000 -0.80307 D7 1.32071 -0.00000 -0.00000 0.00000 0.00000 1.32072 D8 3.02905 -0.00000 -0.00001 0.00001 -0.00000 3.02905 D9 0.01518 -0.00000 -0.00001 -0.00000 -0.00001 0.01517 D10 -1.02210 -0.00000 -0.00000 0.00000 0.00000 -1.02209 D11 1.05277 -0.00000 -0.00000 0.00000 0.00000 1.05277 D12 3.12416 -0.00000 -0.00000 0.00000 0.00000 3.12416 D13 1.96264 -0.00000 -0.00000 0.00002 0.00001 1.96265 D14 -2.24568 -0.00000 -0.00000 0.00002 0.00001 -2.24567 D15 -0.17430 0.00000 -0.00000 0.00002 0.00001 -0.17428 D16 -0.02115 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 -0.00000 0.00000 -0.00001 -0.00001 -3.01889 D19 0.12803 0.00000 0.00000 -0.00001 -0.00001 0.12803 D20 -0.00420 -0.00000 -0.00000 -0.00000 -0.00001 -0.00421 D21 3.13556 -0.00000 -0.00000 -0.00000 -0.00000 3.13556 D22 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00479 0.00000 0.00001 0.00001 0.00002 -0.00477 D25 3.13131 -0.00000 -0.00000 0.00000 0.00000 3.13131 D26 0.01681 0.00000 0.00001 0.00000 0.00001 0.01682 D27 -3.13041 0.00000 0.00000 0.00000 0.00001 -3.13040 D28 -0.00735 -0.00000 -0.00001 -0.00000 -0.00002 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D30 -0.90951 -0.00000 -0.00000 0.00001 0.00001 -0.90950 D31 1.23912 -0.00000 -0.00000 0.00001 0.00001 1.23912 D32 -2.99362 -0.00000 -0.00000 0.00001 0.00001 -2.99361 D33 -2.97548 -0.00000 -0.00000 0.00001 0.00001 -2.97547 D34 -0.82685 -0.00000 -0.00000 0.00001 0.00001 -0.82684 D35 1.22360 -0.00000 -0.00000 0.00001 0.00001 1.22361 D36 1.18434 0.00000 -0.00000 0.00001 0.00001 1.18435 D37 -2.95022 -0.00000 -0.00000 0.00001 0.00001 -2.95021 D38 -0.89977 0.00000 -0.00000 0.00001 0.00001 -0.89976 D39 1.29236 -0.00000 0.00000 -0.00000 -0.00000 1.29235 D40 -0.78821 -0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89798 -0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25911 0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83204 0.00000 0.00000 -0.00000 -0.00000 -0.83204 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03555 -0.00000 -0.00000 0.00000 0.00000 -3.03555 D49 0.10957 0.00000 -0.00000 0.00000 0.00000 0.10957 D50 1.19039 -0.00000 -0.00000 0.00000 -0.00000 1.19039 D51 -1.94768 -0.00000 -0.00000 0.00000 0.00000 -1.94768 D52 -0.92828 -0.00000 -0.00000 0.00000 0.00000 -0.92828 D53 2.21684 -0.00000 -0.00000 0.00000 0.00000 2.21684 D54 1.10989 0.00000 -0.00000 0.00001 0.00001 1.10990 D55 -0.99033 0.00000 -0.00000 0.00001 0.00001 -0.99032 D56 -3.08490 0.00000 -0.00000 0.00001 0.00001 -3.08489 D57 -1.05466 -0.00000 -0.00000 0.00001 0.00001 -1.05465 D58 3.12831 -0.00000 -0.00000 0.00001 0.00001 3.12831 D59 1.03374 -0.00000 -0.00000 0.00001 0.00001 1.03374 D60 -3.12370 -0.00000 -0.00000 0.00001 0.00001 -3.12370 D61 1.05926 -0.00000 -0.00000 0.00001 0.00001 1.05927 D62 -1.03531 -0.00000 -0.00000 0.00001 0.00001 -1.03530 D63 1.86275 -0.00000 -0.00000 0.00002 0.00002 1.86277 D64 -1.27689 -0.00000 -0.00001 0.00002 0.00001 -1.27687 D65 -2.26086 0.00000 -0.00000 0.00002 0.00002 -2.26084 D66 0.88269 -0.00000 -0.00001 0.00002 0.00001 0.88271 D67 -0.17234 0.00000 -0.00000 0.00002 0.00002 -0.17232 D68 2.97121 -0.00000 -0.00001 0.00002 0.00001 2.97122 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 -0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00601 0.00000 0.00001 0.00000 0.00001 0.00601 D86 -3.12532 0.00000 0.00000 -0.00000 -0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00001 3.13819 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95271 -0.00000 0.00000 -0.00004 -0.00004 -2.95274 D90 0.18925 -0.00000 0.00000 -0.00004 -0.00004 0.18921 D91 0.19866 0.00000 0.00001 -0.00005 -0.00004 0.19862 D92 -2.94258 -0.00000 0.00001 -0.00005 -0.00004 -2.94262 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 -0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 -0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 0.00000 0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.345824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744509 -1.571645 2.611200 2 9 0 -3.549511 -0.897095 1.751090 3 9 0 -6.947311 -0.978518 -1.464729 4 8 0 -0.786419 0.288403 -1.238397 5 7 0 -2.180489 2.002258 0.773452 6 7 0 1.563245 -1.046936 0.241366 7 7 0 -1.974212 2.736700 -0.338745 8 7 0 -3.798801 3.473493 0.762252 9 7 0 8.678204 0.816207 -1.719421 10 6 0 -1.504054 -0.188489 -0.127727 11 6 0 -0.870770 -1.550174 0.279570 12 6 0 -1.369812 0.828196 1.031367 13 6 0 -2.977513 -0.400406 -0.488772 14 6 0 -0.778398 -2.495488 -0.920800 15 6 0 0.492163 -1.365296 0.895434 16 6 0 -3.933657 -0.749669 0.462350 17 6 0 -3.426591 -0.254450 -1.801820 18 6 0 2.659902 -0.941243 1.072560 19 6 0 -5.271460 -0.949357 0.170867 20 6 0 -4.760828 -0.446811 -2.148040 21 6 0 -3.278418 2.444706 1.407115 22 6 0 2.403254 -1.186872 2.393773 23 6 0 -5.659432 -0.790778 -1.151116 24 6 0 3.963357 -0.574834 0.487439 25 6 0 -2.968079 3.607896 -0.299710 26 6 0 5.148907 -0.668168 1.227463 27 6 0 4.018621 -0.123074 -0.836902 28 6 0 6.363529 -0.309336 0.665087 29 6 0 5.229466 0.236696 -1.409397 30 6 0 6.405804 0.145908 -0.657906 31 6 0 7.664651 0.517293 -1.246587 32 1 0 -1.528621 -1.982822 1.041194 33 1 0 -0.322116 1.130773 1.103886 34 1 0 -1.694197 0.405385 1.982287 35 1 0 -0.109021 -2.071998 -1.670131 36 1 0 -1.764332 -2.646647 -1.366337 37 1 0 -0.385619 -3.463949 -0.603903 38 1 0 -1.010269 1.228941 -1.350782 39 1 0 -2.700481 0.008048 -2.562267 40 1 0 -5.980412 -1.215565 0.944502 41 1 0 -5.107706 -0.334483 -3.167992 42 1 0 -3.645375 1.993894 2.318742 43 1 0 3.080918 -1.155028 3.233776 44 1 0 -3.090088 4.364769 -1.060854 45 1 0 5.128709 -1.036479 2.247630 46 1 0 3.098622 -0.057486 -1.406003 47 1 0 7.280434 -0.384494 1.238732 48 1 0 5.271294 0.588839 -2.434018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725199 4.679013 0.000000 4 O 4.541247 4.239943 6.293879 0.000000 5 N 4.970484 3.352051 6.051204 2.988020 0.000000 6 N 2.561594 5.333104 8.680150 3.081193 4.857596 7 N 5.886889 4.478108 6.308915 2.866074 1.348681 8 N 7.036597 4.487983 5.890073 4.818904 2.187142 9 N 9.348777 12.825634 15.730310 9.491525 11.204122 10 C 3.804061 2.866352 5.660457 1.405707 2.463547 11 C 2.836562 3.125306 6.347734 2.385730 3.818253 12 C 3.567277 2.871537 6.372065 2.404902 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828648 14 C 3.955725 4.168085 6.375936 2.801961 5.006602 15 C 1.746457 4.157703 7.814457 2.987094 4.300973 16 C 5.213295 1.352832 3.584427 3.724948 3.277725 17 C 6.213520 3.612655 3.610177 2.753660 3.643834 18 C 2.536445 6.246533 9.936688 4.327780 5.673011 19 C 6.521837 2.337722 2.341901 4.861447 4.316160 20 C 7.363719 4.107707 2.351667 4.142936 4.603390 21 C 5.810752 3.370378 5.781585 4.225924 1.342661 22 C 1.716613 5.994367 10.117535 5.054019 5.814352 23 C 7.468283 3.589690 1.338743 4.991844 4.858812 24 C 3.983086 7.625212 11.091285 5.126798 6.668587 25 C 7.006023 4.983853 6.182779 4.081643 2.085677 26 C 4.704224 8.717172 12.396077 6.497969 7.813921 27 C 4.970672 8.035760 11.017151 4.839310 6.748277 28 C 6.078994 9.989657 13.496755 7.423092 8.851862 29 C 6.288890 9.399181 12.237390 6.018537 7.923981 30 C 6.759238 10.295602 13.424641 7.217018 8.900520 31 C 8.193568 11.693759 14.689945 8.454173 10.159354 32 H 2.793047 2.401406 6.053964 3.302403 4.046910 33 H 3.273033 3.866161 7.412159 2.532085 2.078995 34 H 3.201791 2.278618 6.433686 3.348216 2.061010 35 H 4.394162 4.992206 6.928211 2.493343 5.182821 36 H 4.823973 3.995767 5.445697 3.096321 5.134608 37 H 3.898063 4.705842 7.069243 3.826666 5.915917 38 H 5.159441 4.537553 6.335166 0.973319 2.545546 39 H 6.413124 4.488339 4.495939 2.344113 3.921006 40 H 6.937525 2.580947 2.606814 5.831341 4.982275 41 H 8.317335 5.190557 2.588443 4.773348 5.437273 42 H 5.663010 2.947751 5.835467 4.871916 2.129291 43 H 2.453564 6.799080 11.075761 6.086060 6.610904 44 H 7.964240 5.983754 6.602424 4.685634 3.126261 45 H 4.431680 8.693531 12.633892 6.992599 8.051801 46 H 4.896167 7.407419 10.088237 3.904008 6.071374 47 H 6.783164 10.854169 14.494492 8.465405 9.768426 48 H 7.114330 9.875715 12.356798 6.181882 8.234968 6 7 8 9 10 6 N 0.000000 7 N 5.212104 0.000000 8 N 7.032577 2.254814 0.000000 9 N 7.611743 10.911852 12.995981 0.000000 10 C 3.206475 2.970238 4.412261 10.354770 0.000000 11 C 2.485787 4.469585 5.834688 10.038856 1.555997 12 C 3.569740 2.425880 3.601390 10.417754 1.547634 13 C 4.644306 3.297053 4.152911 11.783479 1.531778 14 C 2.988683 5.398569 6.898133 10.051489 2.545149 15 C 1.294750 4.942932 6.468693 8.866098 2.533104 16 C 5.509368 4.078719 4.235945 12.894616 2.562437 17 C 5.449872 3.632764 4.539887 12.152331 2.550115 18 C 1.380113 6.082274 7.829497 6.863217 4.398392 19 C 6.835765 4.971777 4.698943 14.187443 3.855052 20 C 6.786996 4.601469 4.976352 13.505055 3.841220 21 C 6.082124 2.198692 1.321003 12.465474 3.526731 22 C 2.314747 6.482537 7.927569 7.765673 4.756236 23 C 7.360142 5.165646 5.030600 14.438600 4.321718 24 C 2.458449 6.848617 8.758742 5.388414 5.515457 25 C 6.518675 1.322225 1.354963 12.060059 4.072529 26 C 3.738024 8.048911 9.870728 4.831504 6.806506 27 C 2.836380 6.658867 8.752409 4.834543 5.568406 28 C 4.875071 8.933305 10.843993 3.508624 7.908351 29 C 4.220652 7.699954 9.833744 3.510803 6.867587 30 C 5.067736 8.777171 10.826987 2.596135 7.934656 31 C 6.472092 9.932654 12.007718 1.157675 9.263645 32 H 3.327949 4.937274 5.916325 10.937771 2.141637 33 H 3.006816 2.718383 4.206232 9.437996 2.157383 34 H 3.968749 3.301610 3.915499 11.020804 2.200227 35 H 2.738804 5.326829 7.091081 9.249837 2.805839 36 H 4.026978 5.484562 6.791618 11.007388 2.764858 37 H 3.217841 6.406402 7.851388 10.085485 3.493748 38 H 3.786492 2.055904 4.156782 9.704265 1.936180 39 H 5.210826 3.594031 4.926261 11.438443 2.719752 40 H 7.578232 5.772068 5.174931 15.036609 4.716180 41 H 7.525484 5.220689 5.626787 13.909485 4.717079 42 H 6.379017 3.225955 2.153001 13.021686 3.915771 43 H 3.357013 7.311826 8.652293 7.729783 5.766790 44 H 7.255055 2.101720 2.149503 12.309293 4.911048 45 H 4.091178 8.448533 10.111708 5.636387 7.096122 46 H 2.459719 5.888986 8.046340 5.656262 4.778679 47 H 5.841217 9.893369 11.741403 3.485127 8.892292 48 H 4.856240 7.842247 10.040120 3.488463 7.199205 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899693 3.067919 0.000000 15 C 1.507002 2.880423 3.858198 2.488044 0.000000 16 C 3.171040 3.063779 1.393136 3.862208 4.489370 17 C 3.541653 3.664617 1.395375 3.579298 4.885263 18 C 3.669506 4.401273 5.874582 4.267443 2.215917 19 C 4.442845 4.372987 2.449217 4.875435 5.823861 20 C 4.716275 4.820090 2.436296 4.643592 6.140054 21 C 4.798666 2.529243 3.432141 6.006231 5.384721 22 C 3.914214 4.489173 6.154693 4.777214 2.434979 23 C 5.055179 5.077909 2.789943 5.175286 6.508499 24 C 4.935918 5.541393 7.011354 5.306250 3.583362 25 C 5.598210 3.471737 4.012769 6.513966 6.175296 26 C 6.157349 6.691133 8.309986 6.564075 4.720328 27 C 5.214333 5.781916 7.010278 5.352268 4.120681 28 C 7.350060 7.825133 9.412478 7.635536 5.970013 29 C 6.577112 7.060997 8.282992 6.618005 5.506421 30 C 7.530212 7.986198 9.400729 7.658906 6.298234 31 C 8.913865 9.322406 10.708506 8.970399 7.718613 32 H 1.095456 2.815518 2.635170 2.162194 2.118054 33 H 2.857971 1.092922 3.454301 4.178195 2.633793 34 H 2.720568 1.090066 2.898677 4.204957 3.016078 35 H 2.157289 4.159184 3.523929 1.090369 2.728181 36 H 2.170188 4.240185 2.699542 1.092437 3.442272 37 H 2.162968 4.697367 4.014532 1.092069 2.724492 38 H 3.225056 2.442233 2.695900 3.756330 3.746045 39 H 3.721819 3.918869 2.131423 3.557599 4.902525 40 H 5.163579 5.044021 3.425809 5.672611 6.474493 41 H 5.596001 5.740932 3.423491 5.335047 6.995180 42 H 4.941364 2.862581 3.749780 6.234480 5.516265 43 H 4.949678 5.347222 7.150623 5.826805 3.494812 44 H 6.458224 4.454670 4.800713 7.240625 7.035143 45 H 6.334895 6.869285 8.579237 6.860143 4.840879 46 H 4.563480 5.166440 6.154536 4.605492 3.714917 47 H 8.289809 8.737298 10.402403 8.606081 6.867347 48 H 7.047261 7.494697 8.532608 6.957131 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624506 6.766029 0.000000 19 C 1.383674 2.788894 7.982457 0.000000 20 C 2.755008 1.391783 8.104564 2.427061 0.000000 21 C 3.394989 4.195792 6.843992 4.125553 4.816382 22 C 6.639125 7.242894 1.368139 7.993683 8.514683 23 C 2.362893 2.386764 8.612706 1.386834 1.385518 24 C 7.898989 7.743041 1.474997 9.247829 9.114469 25 C 4.527853 4.169447 7.365593 5.127919 4.803220 26 C 9.115098 9.104224 2.508727 10.477572 10.471192 27 C 8.082042 7.508629 2.482250 9.381042 8.882714 28 C 10.308590 10.096291 3.779179 11.663055 11.475360 29 C 9.404211 8.678856 3.761690 10.685196 10.040854 30 C 10.438462 9.906807 4.267105 11.757762 11.281201 31 C 11.791794 11.131915 5.705548 13.095924 12.495385 32 H 2.764041 3.830442 4.316202 3.979241 4.793506 33 H 4.121997 4.472107 3.631345 5.449171 5.724155 34 H 2.942710 4.213792 4.647493 4.232420 5.214409 35 H 4.574261 3.785115 4.058065 5.594674 4.950650 36 H 3.413003 2.945396 5.332023 4.188525 3.798595 37 H 4.592688 4.580764 4.295320 5.549314 5.534432 38 H 3.968443 2.870975 4.904329 5.021767 4.184549 39 H 3.353083 1.083707 6.545749 3.872542 2.150235 40 H 2.153773 3.871438 8.645617 1.082586 3.412065 41 H 3.837989 2.167713 8.870523 3.398951 1.083164 42 H 3.325122 4.699144 7.065728 3.990019 5.210894 43 H 7.553104 8.277436 2.212197 8.898648 9.537217 44 H 5.402707 4.690358 8.109722 5.874985 5.208133 45 H 9.240993 9.497514 2.735848 10.605850 10.838476 46 H 7.309091 6.540174 2.667728 8.563891 7.903995 47 H 11.246864 11.131139 4.656919 12.609895 12.508641 48 H 9.742262 8.761508 4.632127 10.968188 10.089491 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762576 8.816464 0.000000 24 C 7.899793 2.538231 9.763686 0.000000 25 C 2.088677 7.687384 5.226529 8.133857 0.000000 26 C 8.985660 3.027861 11.067650 1.400670 9.300670 27 C 8.054557 3.765413 9.706146 1.400365 7.938683 28 C 10.054974 4.409331 12.168894 2.421337 10.166339 29 C 9.229959 4.947537 10.940316 2.420661 8.932869 30 C 10.165282 5.206674 12.111588 2.792281 9.999168 31 C 11.424002 6.621080 13.388479 4.230741 11.113207 32 H 4.774798 4.233515 4.826054 5.696569 5.926735 33 H 3.249321 3.803016 6.104452 4.653427 3.886816 34 H 2.645640 4.415168 5.193468 5.933238 4.133565 35 H 6.317843 4.859042 5.719962 4.845707 6.504880 36 H 5.992193 5.799840 4.319997 6.366735 6.458019 37 H 6.879294 4.684970 5.937878 5.334005 7.534761 38 H 3.772080 5.613375 5.072854 5.600859 3.255334 39 H 4.693326 7.213756 3.374146 7.351680 4.260244 40 H 4.573004 8.508060 2.162196 9.974868 5.821340 41 H 5.657013 9.384792 2.140186 9.782849 5.324228 42 H 1.081181 6.834385 4.883722 8.236797 3.149607 43 H 7.532326 1.079745 9.785381 2.942396 8.471206 44 H 3.132568 8.540022 5.761019 8.749169 1.080316 45 H 9.138102 2.733510 11.313525 2.160887 9.675595 46 H 7.405487 4.024592 8.792394 2.144887 7.173825 47 H 10.932616 5.075905 13.164975 3.406416 11.105764 48 H 9.554901 5.889513 11.091887 3.405840 9.030906 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808260 6.144738 8.076388 7.523524 8.388894 33 H 5.760518 4.917397 6.853051 6.159223 7.024157 34 H 6.967808 6.392447 8.195901 7.711620 8.523377 35 H 6.165436 4.640044 7.103106 5.822156 6.956052 36 H 7.644282 6.331766 8.697806 7.564967 8.663219 37 H 6.465390 5.532907 7.557309 6.772944 7.691385 38 H 6.941313 5.232758 7.797623 6.318408 7.526698 39 H 8.742552 6.938329 9.626673 8.016574 9.304302 40 H 11.146366 10.215068 12.380316 11.546051 12.563426 41 H 11.163758 9.421705 12.094725 10.501240 11.793737 42 H 9.252938 8.554325 10.402769 9.785171 10.644326 43 H 2.922141 4.302864 4.253104 5.302096 5.281334 44 H 9.922091 8.409793 10.686300 9.293946 10.398708 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797999 0.000000 33 H 8.348026 3.339769 0.000000 34 H 9.900818 2.572276 1.783362 0.000000 35 H 8.204499 3.061781 4.242443 4.689388 0.000000 36 H 9.946385 2.508472 4.738237 4.531347 1.778360 37 H 9.003898 2.491292 4.902249 4.834511 1.775071 38 H 8.704685 4.038027 2.551193 3.500764 3.436630 39 H 10.460703 4.280392 4.511963 4.671558 3.440664 40 H 13.928081 4.518459 6.127562 4.698523 6.484059 41 H 12.944128 5.765772 6.580106 6.222928 5.499946 42 H 11.950256 4.682632 3.642101 2.538436 6.704356 43 H 6.624268 5.171123 4.619736 5.177146 5.921558 44 H 11.423746 6.866491 4.775614 5.185165 7.119687 45 H 4.588548 6.831625 5.976339 6.978640 6.622308 46 H 4.604824 5.577372 4.406013 5.887773 3.796972 47 H 2.671639 8.955062 7.753257 9.039955 8.118694 48 H 2.672689 8.057878 6.640535 8.249574 6.050733 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948295 4.792831 0.000000 39 H 3.058436 4.609614 2.411450 0.000000 40 H 5.016304 6.225311 5.995520 4.955059 0.000000 41 H 4.446371 6.218217 4.747161 2.505786 4.295409 42 H 6.217134 6.996850 4.581959 5.353565 4.200186 43 H 6.845613 5.663548 6.590850 8.268703 9.346237 44 H 7.142192 8.295287 3.774006 4.624614 6.596633 45 H 7.947793 6.665708 7.467781 9.247830 11.186724 46 H 5.509415 4.938349 4.305918 5.913615 9.449597 47 H 9.680470 8.464438 8.834281 10.687392 13.290120 48 H 7.817183 7.195490 6.406338 7.993934 11.885755 41 42 43 44 45 41 H 0.000000 42 H 6.137101 0.000000 43 H 10.426385 7.483048 0.000000 44 H 5.531165 4.165460 9.327021 0.000000 45 H 11.601981 9.282929 2.275958 10.376327 0.000000 46 H 8.397926 7.972664 4.767858 7.614170 4.292868 47 H 13.148678 11.233719 4.712734 11.635777 2.464322 48 H 10.445808 10.201465 6.321607 9.276634 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891406 0.0619910 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184214018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3056 1896. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000002924 -0.000001604 2 9 0.000000039 -0.000002330 -0.000000972 3 9 0.000000199 0.000001196 -0.000001106 4 8 0.000000098 0.000001352 0.000000666 5 7 0.000000372 -0.000000978 0.000002659 6 7 0.000000096 -0.000000348 -0.000001219 7 7 -0.000000364 0.000000348 0.000003304 8 7 -0.000000407 -0.000001344 0.000004194 9 7 0.000000013 0.000002637 0.000001180 10 6 -0.000000081 0.000000099 -0.000000284 11 6 0.000000134 -0.000000503 -0.000001736 12 6 -0.000000167 -0.000001481 0.000001040 13 6 0.000000201 0.000000343 -0.000000203 14 6 0.000000200 0.000001110 -0.000002758 15 6 -0.000000107 -0.000000972 -0.000001490 16 6 -0.000000096 -0.000000913 -0.000000990 17 6 0.000000010 0.000001868 -0.000000198 18 6 0.000000217 -0.000001106 -0.000000815 19 6 0.000000190 -0.000000597 -0.000001015 20 6 0.000000084 0.000002152 -0.000000483 21 6 -0.000000689 -0.000001710 0.000002725 22 6 -0.000000137 -0.000002587 -0.000001309 23 6 -0.000000112 0.000000874 -0.000000970 24 6 -0.000000005 -0.000000231 -0.000000471 25 6 -0.000000072 0.000000061 0.000004140 26 6 -0.000000092 -0.000001162 -0.000000546 27 6 0.000000097 0.000001280 0.000000164 28 6 0.000000210 -0.000000203 -0.000000360 29 6 0.000000036 0.000002024 0.000000449 30 6 -0.000000057 0.000001182 0.000000500 31 6 -0.000000150 0.000001922 0.000001036 32 1 0.000000128 -0.000001369 -0.000002207 33 1 -0.000000130 -0.000001357 0.000001353 34 1 -0.000000007 -0.000002418 0.000000581 35 1 0.000000158 0.000001908 -0.000002315 36 1 0.000000198 0.000001422 -0.000003020 37 1 0.000000267 0.000000621 -0.000003903 38 1 -0.000000168 0.000001440 0.000001485 39 1 0.000000023 0.000002767 0.000000027 40 1 0.000000036 -0.000001552 -0.000001462 41 1 0.000000090 0.000003295 -0.000000363 42 1 -0.000000079 -0.000003045 0.000002408 43 1 -0.000000009 -0.000003550 -0.000001156 44 1 -0.000000304 0.000000975 0.000005164 45 1 0.000000011 -0.000002294 -0.000000995 46 1 -0.000000023 0.000001838 0.000000118 47 1 -0.000000050 -0.000000925 -0.000000218 48 1 0.000000015 0.000003186 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001479 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 0.000000054 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 32 DE= -9.55D-12 DEPred=-4.35D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00236 0.00286 0.00387 0.00593 0.00693 Eigenvalues --- 0.00881 0.00970 0.01246 0.01429 0.01492 Eigenvalues --- 0.01626 0.01815 0.01914 0.02093 0.02113 Eigenvalues --- 0.02149 0.02155 0.02182 0.02187 0.02194 Eigenvalues --- 0.02201 0.02210 0.02214 0.02233 0.02237 Eigenvalues --- 0.02256 0.02273 0.02281 0.02299 0.02464 Eigenvalues --- 0.02507 0.02621 0.02785 0.03552 0.04015 Eigenvalues --- 0.04753 0.04907 0.05189 0.05468 0.05547 Eigenvalues --- 0.05651 0.05751 0.05919 0.06692 0.06968 Eigenvalues --- 0.07496 0.08230 0.08311 0.09273 0.12635 Eigenvalues --- 0.14641 0.15587 0.15929 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16010 Eigenvalues --- 0.16045 0.16083 0.16150 0.16367 0.17036 Eigenvalues --- 0.17668 0.19494 0.20907 0.22015 0.22285 Eigenvalues --- 0.22630 0.23077 0.23443 0.24052 0.24098 Eigenvalues --- 0.24367 0.24606 0.24897 0.25006 0.25084 Eigenvalues --- 0.25338 0.25658 0.25933 0.26342 0.27521 Eigenvalues --- 0.28567 0.28770 0.29376 0.30344 0.31615 Eigenvalues --- 0.32511 0.33096 0.33620 0.34063 0.34490 Eigenvalues --- 0.34559 0.34577 0.34655 0.34883 0.35212 Eigenvalues --- 0.35451 0.35479 0.35503 0.35570 0.35601 Eigenvalues --- 0.35645 0.35723 0.35928 0.36094 0.36254 Eigenvalues --- 0.37054 0.39933 0.40568 0.42011 0.42558 Eigenvalues --- 0.43043 0.44051 0.44842 0.45830 0.46398 Eigenvalues --- 0.46634 0.46728 0.47415 0.47504 0.47694 Eigenvalues --- 0.48013 0.49227 0.49659 0.50284 0.52542 Eigenvalues --- 0.52894 0.53810 0.55383 0.56684 0.61615 Eigenvalues --- 0.63887 0.65408 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.67498259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35570104D-03 Quartic linear search produced a step of -0.46624. Iteration 1 RMS(Cart)= 0.00005673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90935 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A15 1.93878 0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 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-0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 -0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.354478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571543 2.611232 2 9 0 -3.549529 -0.897115 1.751080 3 9 0 -6.947282 -0.978541 -1.464788 4 8 0 -0.786405 0.288437 -1.238356 5 7 0 -2.180532 2.002264 0.773478 6 7 0 1.563259 -1.046933 0.241375 7 7 0 -1.974249 2.736715 -0.338713 8 7 0 -3.798897 3.473442 0.762232 9 7 0 8.678227 0.816113 -1.719469 10 6 0 -1.504052 -0.188469 -0.127701 11 6 0 -0.870760 -1.550149 0.279600 12 6 0 -1.369839 0.828215 1.031399 13 6 0 -2.977503 -0.400399 -0.488769 14 6 0 -0.778385 -2.495466 -0.920768 15 6 0 0.492174 -1.365259 0.895457 16 6 0 -3.933658 -0.749682 0.462335 17 6 0 -3.426565 -0.254434 -1.801822 18 6 0 2.659917 -0.941215 1.072565 19 6 0 -5.271454 -0.949380 0.170831 20 6 0 -4.760795 -0.446804 -2.148063 21 6 0 -3.278497 2.444672 1.407108 22 6 0 2.403267 -1.186787 2.393788 23 6 0 -5.659410 -0.790791 -1.151156 24 6 0 3.963373 -0.574835 0.487432 25 6 0 -2.968150 3.607873 -0.299707 26 6 0 5.148934 -0.668241 1.227430 27 6 0 4.018628 -0.123031 -0.836895 28 6 0 6.363558 -0.309431 0.665043 29 6 0 5.229475 0.236716 -1.409400 30 6 0 6.405824 0.145859 -0.657933 31 6 0 7.664673 0.517219 -1.246625 32 1 0 -1.528606 -1.982799 1.041227 33 1 0 -0.322149 1.130807 1.103929 34 1 0 -1.694227 0.405397 1.982315 35 1 0 -0.109021 -2.071970 -1.670107 36 1 0 -1.764321 -2.646642 -1.366295 37 1 0 -0.385588 -3.463920 -0.603871 38 1 0 -1.010271 1.228970 -1.350746 39 1 0 -2.700447 0.008080 -2.562257 40 1 0 -5.980416 -1.215604 0.944453 41 1 0 -5.107659 -0.334469 -3.168019 42 1 0 -3.645462 1.993847 2.318725 43 1 0 3.080931 -1.154906 3.233790 44 1 0 -3.090164 4.364743 -1.060854 45 1 0 5.128741 -1.036595 2.247582 46 1 0 3.098620 -0.057392 -1.405976 47 1 0 7.280472 -0.384644 1.238667 48 1 0 5.271297 0.588893 -2.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430979 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541209 4.239943 6.293879 0.000000 5 N 4.970450 3.352052 6.051193 2.988021 0.000000 6 N 2.561595 5.333127 8.680148 3.081191 4.857644 7 N 5.886847 4.478109 6.308901 2.866077 1.348681 8 N 7.036570 4.487958 5.890000 4.818892 2.187143 9 N 9.348774 12.825672 15.730295 9.491531 11.204213 10 C 3.804041 2.866351 5.660456 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567243 2.871541 6.372063 2.404900 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828642 14 C 3.955742 4.168062 6.375917 2.801971 5.006602 15 C 1.746457 4.157717 7.814462 2.987078 4.300982 16 C 5.213306 1.352832 3.584427 3.724949 3.277723 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536444 6.246562 9.936691 4.327763 5.673047 19 C 6.521855 2.337722 2.341901 4.861447 4.316154 20 C 7.363723 4.107707 2.351667 4.142936 4.603378 21 C 5.810729 3.370358 5.781536 4.225915 1.342661 22 C 1.716613 5.994394 10.117547 5.053985 5.814350 23 C 7.468297 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625246 11.091283 5.126790 6.668646 25 C 7.005986 4.983838 6.182726 4.081634 2.085677 26 C 4.704224 8.717216 12.396079 6.497967 7.814009 27 C 4.970668 8.035783 11.017138 4.839299 6.748316 28 C 6.078993 9.989702 13.496754 7.423095 8.851958 29 C 6.288887 9.399208 12.237375 6.018533 7.924034 30 C 6.759235 10.295639 13.424632 7.217019 8.900600 31 C 8.193565 11.693798 14.689933 8.454178 10.159441 32 H 2.793054 2.401402 6.053982 3.302404 4.046903 33 H 3.272987 3.866168 7.412155 2.532079 2.078995 34 H 3.201768 2.278629 6.433692 3.348215 2.061011 35 H 4.394180 4.992183 6.928171 2.493346 5.182822 36 H 4.823986 3.995728 5.445673 3.096349 5.134607 37 H 3.898091 4.705826 7.069237 3.826670 5.915917 38 H 5.159402 4.537553 6.335157 0.973319 2.545549 39 H 6.413111 4.488339 4.495939 2.344114 3.920996 40 H 6.937551 2.580948 2.606813 5.831342 4.982271 41 H 8.317337 5.190557 2.588443 4.773348 5.437260 42 H 5.662995 2.947725 5.835416 4.871905 2.129291 43 H 2.453565 6.799109 11.075776 6.086018 6.610889 44 H 7.964202 5.983739 6.602364 4.685625 3.126261 45 H 4.431681 8.693580 12.633898 6.992597 8.051901 46 H 4.896162 7.407430 10.088218 3.903987 6.071380 47 H 6.783164 10.854220 14.494494 8.465411 9.768537 48 H 7.114327 9.875736 12.356776 6.181878 8.235007 6 7 8 9 10 6 N 0.000000 7 N 5.212145 0.000000 8 N 7.032623 2.254814 0.000000 9 N 7.611743 10.911941 12.996109 0.000000 10 C 3.206489 2.970238 4.412242 10.354792 0.000000 11 C 2.485786 4.469587 5.834671 10.038856 1.555997 12 C 3.569787 2.425880 3.601388 10.417824 1.547634 13 C 4.644312 3.297047 4.152870 11.783487 1.531777 14 C 2.988665 5.398574 6.898104 10.051467 2.545149 15 C 1.294750 4.942935 6.468698 8.866098 2.533102 16 C 5.509380 4.078716 4.235903 12.894635 2.562437 17 C 5.449867 3.632751 4.539830 12.152318 2.550115 18 C 1.380113 6.082300 7.829545 6.863215 4.398398 19 C 6.835773 4.971770 4.698886 14.187453 3.855052 20 C 6.786989 4.601454 4.976283 13.505034 3.841220 21 C 6.082174 2.198692 1.321003 12.465590 3.526716 22 C 2.314747 6.482521 7.927581 7.765669 4.756227 23 C 7.360142 5.165634 5.030531 14.438592 4.321718 24 C 2.458449 6.848667 8.758818 5.388413 5.515470 25 C 6.518716 1.322225 1.354964 12.060172 4.072515 26 C 3.738018 8.048992 9.870847 4.831504 6.806526 27 C 2.836389 6.658897 8.752458 4.834542 5.568414 28 C 4.875067 8.933396 10.844126 3.508624 7.908373 29 C 4.220658 7.700000 9.833813 3.510802 6.867600 30 C 5.067736 8.777246 10.827095 2.596135 7.934675 31 C 6.472092 9.932738 12.007839 1.157675 9.263666 32 H 3.327947 4.937271 5.916301 10.937769 2.141638 33 H 3.006878 2.718380 4.206241 9.438082 2.157382 34 H 3.968797 3.301610 3.915499 11.020876 2.200230 35 H 2.738792 5.326831 7.091053 9.249821 2.805834 36 H 4.026966 5.484572 6.791579 11.007371 2.764863 37 H 3.217805 6.406405 7.851363 10.085434 3.493748 38 H 3.786507 2.055909 4.156773 9.704298 1.936180 39 H 5.210815 3.594017 4.926211 11.438419 2.719753 40 H 7.578245 5.772063 5.174879 15.036627 4.716179 41 H 7.525472 5.220671 5.626715 13.909450 4.717079 42 H 6.379067 3.225955 2.153001 13.021804 3.915755 43 H 3.357013 7.311795 8.652296 7.729775 5.766775 44 H 7.255093 2.101720 2.149503 12.309410 4.911035 45 H 4.091165 8.448624 10.111845 5.636389 7.096142 46 H 2.459734 5.888980 8.046344 5.656262 4.778678 47 H 5.841211 9.893476 11.741560 3.485127 8.892317 48 H 4.856249 7.842279 10.040169 3.488462 7.199216 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862186 4.489378 17 C 3.541657 3.664613 1.395375 3.579293 4.885260 18 C 3.669505 4.401308 5.874585 4.267433 2.215917 19 C 4.442845 4.372988 2.449217 4.875412 5.823869 20 C 4.716279 4.820086 2.436296 4.643582 6.140053 21 C 4.798653 2.529242 3.432109 6.006208 5.384730 22 C 3.914215 4.489172 6.154692 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175268 6.508504 24 C 4.935917 5.541444 7.011360 5.306234 3.583361 25 C 5.598200 3.471735 4.012739 6.513949 6.175298 26 C 6.157342 6.691204 8.309998 6.564039 4.720323 27 C 5.214340 5.781952 7.010277 5.352272 4.120686 28 C 7.350055 7.825208 9.412491 7.635502 5.970009 29 C 6.577117 7.061042 8.282993 6.618003 5.506424 30 C 7.530211 7.986262 9.400736 7.658886 6.298234 31 C 8.913865 9.322474 10.708515 8.970378 7.718613 32 H 1.095456 2.815510 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178206 2.633805 34 H 2.720570 1.090066 2.898683 4.204957 3.016096 35 H 2.157289 4.159191 3.523904 1.090369 2.728185 36 H 2.170188 4.240187 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724487 38 H 3.225057 2.442234 2.695895 3.756338 3.746036 39 H 3.721825 3.918865 2.131424 3.557605 4.902518 40 H 5.163578 5.044023 3.425809 5.672585 6.474505 41 H 5.596005 5.740928 3.423491 5.335041 6.995177 42 H 4.941347 2.862580 3.749747 6.234451 5.516277 43 H 4.949679 5.347210 7.150620 5.826815 3.494812 44 H 6.458213 4.454669 4.800682 7.240609 7.035141 45 H 6.334879 6.869363 8.579251 6.860093 4.840869 46 H 4.563493 5.166452 6.154527 4.605518 3.714926 47 H 8.289800 8.737383 10.402420 8.606038 6.867342 48 H 7.047272 7.494733 8.532606 6.957142 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766020 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391783 8.104557 2.427061 0.000000 21 C 3.394956 4.195752 6.844042 4.125512 4.816335 22 C 6.639140 7.242884 1.368139 7.993701 8.514680 23 C 2.362893 2.386764 8.612709 1.386835 1.385518 24 C 7.899006 7.743031 1.474997 9.247841 9.114457 25 C 4.527825 4.169401 7.365628 5.127882 4.803165 26 C 9.115123 9.104218 2.508726 10.477592 10.471185 27 C 8.082050 7.508611 2.482249 9.381044 8.882694 28 C 10.308616 10.096284 3.779178 11.663074 11.475350 29 C 9.404221 8.678839 3.761689 10.685199 10.040832 30 C 10.438480 9.906795 4.267104 11.757773 11.281184 31 C 11.791813 11.131902 5.705547 13.095934 12.495366 32 H 2.764049 3.830460 4.316202 3.979253 4.793526 33 H 4.121999 4.472100 3.631388 5.449172 5.724149 34 H 2.942719 4.213795 4.647535 4.232428 5.214413 35 H 4.574232 3.785086 4.058063 5.594638 4.950616 36 H 3.412971 2.945403 5.332016 4.188489 3.798592 37 H 4.592676 4.580767 4.295297 5.549303 5.534433 38 H 3.968440 2.870963 4.904326 5.021762 4.184538 39 H 3.353083 1.083707 6.545731 3.872542 2.150234 40 H 2.153773 3.871438 8.645637 1.082586 3.412065 41 H 3.837989 2.167713 8.870509 3.398951 1.083164 42 H 3.325085 4.699106 7.065784 3.989973 5.210849 43 H 7.553120 8.277424 2.212196 8.898669 9.537212 44 H 5.402678 4.690308 8.109753 5.874945 5.208072 45 H 9.241022 9.497510 2.735846 10.605874 10.838471 46 H 7.309089 6.540150 2.667728 8.563884 7.903970 47 H 11.246895 11.131135 4.656919 12.609919 12.508633 48 H 9.742268 8.761487 4.632127 10.968185 10.089465 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762529 8.816473 0.000000 24 C 7.899868 2.538230 9.763686 0.000000 25 C 2.088677 7.687380 5.226479 8.133920 0.000000 26 C 8.985772 3.027866 11.067655 1.400670 9.300772 27 C 8.054606 3.765406 9.706136 1.400365 7.938721 28 C 10.055097 4.409333 12.168896 2.421337 10.166455 29 C 9.230026 4.947530 10.940305 2.420661 8.932927 30 C 10.165383 5.206670 12.111583 2.792280 9.999263 31 C 11.424113 6.621076 13.388472 4.230740 11.113313 32 H 4.774776 4.233519 4.826071 5.696568 5.926719 33 H 3.249331 3.803008 6.104449 4.653492 3.886820 34 H 2.645641 4.415181 5.193475 5.933294 4.133565 35 H 6.317822 4.859052 5.719925 4.845698 6.504862 36 H 5.992159 5.799844 4.319975 6.366724 6.458001 37 H 6.879274 4.684977 5.937872 5.333968 7.534746 38 H 3.772074 5.613346 5.072846 5.600870 3.255327 39 H 4.693291 7.213736 3.374146 7.351660 4.260200 40 H 4.572968 8.508087 2.162195 9.974888 5.821306 41 H 5.656965 9.384784 2.140186 9.782829 5.324168 42 H 1.081181 6.834412 4.883674 8.236876 3.149607 43 H 7.532334 1.079745 9.785392 2.942392 8.471190 44 H 3.132568 8.540013 5.760964 8.749229 1.080316 45 H 9.138231 2.733521 11.313533 2.160886 9.675712 46 H 7.405497 4.024582 8.792377 2.144887 7.173821 47 H 10.932759 5.075910 13.164981 3.406416 11.105901 48 H 9.554950 5.889504 11.091871 3.405840 9.030946 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808251 6.144744 8.076381 7.523528 8.388892 33 H 5.760606 4.917444 6.853144 6.159282 7.024237 34 H 6.967884 6.392487 8.195980 7.711669 8.523444 35 H 6.165409 4.640053 7.103080 5.822160 6.956038 36 H 7.644251 6.331775 8.697776 7.564971 8.663204 37 H 6.465324 5.532898 7.557243 6.772925 7.691340 38 H 6.941340 5.232759 7.797656 6.318420 7.526724 39 H 8.742535 6.938302 9.626654 8.016547 9.304279 40 H 11.146395 10.215077 12.380344 11.546060 12.563445 41 H 11.163740 9.421675 12.094702 10.501207 11.793708 42 H 9.253056 8.554378 10.402895 9.785240 10.644430 43 H 2.922150 4.302850 4.253108 5.302081 5.281327 44 H 9.922192 8.409827 10.686415 9.294002 10.398803 45 H 1.084805 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348109 3.339762 0.000000 34 H 9.900888 2.572266 1.783362 0.000000 35 H 8.204484 3.061781 4.242462 4.689393 0.000000 36 H 9.946369 2.508468 4.738248 4.531340 1.778361 37 H 9.003850 2.491296 4.902257 4.834512 1.775070 38 H 8.704716 4.038027 2.551191 3.500766 3.436632 39 H 10.460680 4.280409 4.511955 4.671560 3.440643 40 H 13.928099 4.518469 6.127565 4.698533 6.484024 41 H 12.944095 5.765793 6.580098 6.222931 5.499912 42 H 11.950368 4.682605 3.642111 2.538437 6.704331 43 H 6.624260 5.171129 4.619713 5.177149 5.921572 44 H 11.423855 6.866476 4.775618 5.185165 7.119668 45 H 4.588548 6.831607 5.976435 6.978725 6.622268 46 H 4.604825 5.577384 4.406031 5.887791 3.797006 47 H 2.671638 8.955050 7.753360 9.040044 8.118660 48 H 2.672689 8.057887 6.640581 8.249613 6.050749 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058464 4.609624 2.411437 0.000000 40 H 5.016262 6.225297 5.995516 4.955059 0.000000 41 H 4.446377 6.218221 4.747148 2.505785 4.295408 42 H 6.217090 6.996825 4.581952 5.353533 4.200143 43 H 6.845621 5.663563 6.590809 8.268678 9.346270 44 H 7.142175 8.295271 3.773999 4.624565 6.596596 45 H 7.947745 6.665621 7.467811 9.247815 11.186758 46 H 5.509445 4.938371 4.305898 5.913582 9.449596 47 H 9.680430 8.464358 8.834320 10.687376 13.290154 48 H 7.817200 7.195488 6.406345 7.993904 11.885759 41 42 43 44 45 41 H 0.000000 42 H 6.137055 0.000000 43 H 10.426375 7.483071 0.000000 44 H 5.531096 4.165460 9.326999 0.000000 45 H 11.601965 9.283063 2.275989 10.376444 0.000000 46 H 8.397892 7.972680 4.767838 7.614160 4.292868 47 H 13.148657 11.233867 4.712744 11.635916 2.464324 48 H 10.445770 10.201518 6.321589 9.276671 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619906 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189512080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1444 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000014 -0.000002730 -0.000001579 2 9 0.000000015 -0.000002299 -0.000001023 3 9 0.000000040 0.000001166 -0.000001174 4 8 -0.000000056 0.000001341 0.000000431 5 7 -0.000000127 -0.000000913 0.000002535 6 7 -0.000000133 0.000000047 -0.000000998 7 7 -0.000000727 -0.000000354 0.000002810 8 7 -0.000000558 -0.000001455 0.000003816 9 7 -0.000000028 0.000002680 0.000001283 10 6 0.000000081 -0.000000011 -0.000000168 11 6 0.000000122 -0.000000464 -0.000001691 12 6 -0.000000049 -0.000001270 0.000001054 13 6 -0.000000034 0.000000319 -0.000000231 14 6 0.000000179 0.000001011 -0.000002778 15 6 0.000000201 -0.000001260 -0.000001681 16 6 0.000000174 -0.000000832 -0.000000811 17 6 -0.000000013 0.000001823 -0.000000307 18 6 0.000000063 -0.000000888 -0.000000863 19 6 -0.000000035 -0.000000610 -0.000001155 20 6 0.000000122 0.000002154 -0.000000501 21 6 -0.000000079 -0.000001854 0.000003032 22 6 0.000000119 -0.000002990 -0.000001252 23 6 0.000000125 0.000000911 -0.000000847 24 6 0.000000031 -0.000000298 -0.000000451 25 6 0.000000336 0.000000727 0.000004734 26 6 -0.000000024 -0.000001038 -0.000000507 27 6 0.000000002 0.000001151 0.000000053 28 6 0.000000012 -0.000000313 -0.000000088 29 6 0.000000029 0.000002013 0.000000443 30 6 -0.000000003 0.000001240 0.000000445 31 6 -0.000000005 0.000001919 0.000000792 32 1 0.000000081 -0.000001359 -0.000002247 33 1 -0.000000095 -0.000001294 0.000001488 34 1 -0.000000116 -0.000002503 0.000000595 35 1 0.000000183 0.000001905 -0.000002296 36 1 0.000000211 0.000001445 -0.000002995 37 1 0.000000260 0.000000683 -0.000003935 38 1 -0.000000022 0.000001498 0.000001538 39 1 0.000000031 0.000002740 0.000000081 40 1 0.000000075 -0.000001559 -0.000001389 41 1 0.000000081 0.000003295 -0.000000350 42 1 -0.000000208 -0.000003031 0.000002374 43 1 0.000000019 -0.000003612 -0.000001168 44 1 -0.000000329 0.000000977 0.000005134 45 1 0.000000022 -0.000002215 -0.000001003 46 1 0.000000027 0.000001835 0.000000112 47 1 -0.000000008 -0.000000904 -0.000000174 48 1 -0.000000004 0.000003181 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000071 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 33 DE= 2.36D-11 DEPred=-2.35D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00293 0.00393 0.00606 0.00703 Eigenvalues --- 0.00892 0.00982 0.01279 0.01439 0.01497 Eigenvalues --- 0.01630 0.01815 0.01916 0.02092 0.02112 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02194 Eigenvalues --- 0.02201 0.02210 0.02214 0.02235 0.02238 Eigenvalues --- 0.02256 0.02273 0.02280 0.02299 0.02480 Eigenvalues --- 0.02511 0.02638 0.02787 0.03555 0.04006 Eigenvalues --- 0.04693 0.04903 0.05192 0.05539 0.05627 Eigenvalues --- 0.05649 0.05754 0.05950 0.06821 0.07007 Eigenvalues --- 0.07486 0.08237 0.08318 0.09275 0.12653 Eigenvalues --- 0.14658 0.15611 0.15922 0.15984 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16027 0.16069 0.16139 0.16280 0.17083 Eigenvalues --- 0.17625 0.19514 0.20909 0.22013 0.22289 Eigenvalues --- 0.22628 0.23021 0.23468 0.24046 0.24109 Eigenvalues --- 0.24325 0.24601 0.24899 0.25004 0.25141 Eigenvalues --- 0.25324 0.25585 0.25962 0.26367 0.27524 Eigenvalues --- 0.28578 0.28720 0.29375 0.30395 0.31607 Eigenvalues --- 0.32417 0.33059 0.33673 0.34088 0.34489 Eigenvalues --- 0.34555 0.34574 0.34665 0.34875 0.35210 Eigenvalues --- 0.35464 0.35482 0.35508 0.35566 0.35601 Eigenvalues --- 0.35646 0.35716 0.35927 0.36098 0.36257 Eigenvalues --- 0.37065 0.39925 0.40585 0.42023 0.42558 Eigenvalues --- 0.43055 0.44078 0.44854 0.45861 0.46366 Eigenvalues --- 0.46643 0.46757 0.47412 0.47509 0.47704 Eigenvalues --- 0.47996 0.49275 0.49679 0.50428 0.52493 Eigenvalues --- 0.52895 0.53812 0.55309 0.56687 0.61571 Eigenvalues --- 0.64022 0.65424 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.42113773D-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: 0.44836 0.55164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.263030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571588 2.611217 2 9 0 -3.549521 -0.897110 1.751083 3 9 0 -6.947296 -0.978526 -1.464762 4 8 0 -0.786410 0.288421 -1.238374 5 7 0 -2.180512 2.002259 0.773468 6 7 0 1.563252 -1.046935 0.241370 7 7 0 -1.974232 2.736707 -0.338725 8 7 0 -3.798851 3.473465 0.762246 9 7 0 8.678216 0.816157 -1.719448 10 6 0 -1.504053 -0.188479 -0.127713 11 6 0 -0.870765 -1.550162 0.279585 12 6 0 -1.369827 0.828204 1.031386 13 6 0 -2.977507 -0.400402 -0.488771 14 6 0 -0.778391 -2.495477 -0.920785 15 6 0 0.492169 -1.365278 0.895446 16 6 0 -3.933657 -0.749678 0.462341 17 6 0 -3.426577 -0.254438 -1.801822 18 6 0 2.659910 -0.941228 1.072562 19 6 0 -5.271457 -0.949370 0.170846 20 6 0 -4.760810 -0.446802 -2.148053 21 6 0 -3.278460 2.444686 1.407115 22 6 0 2.403261 -1.186827 2.393780 23 6 0 -5.659420 -0.790782 -1.151139 24 6 0 3.963365 -0.574834 0.487435 25 6 0 -2.968114 3.607886 -0.299702 26 6 0 5.148920 -0.668194 1.227449 27 6 0 4.018626 -0.123064 -0.836903 28 6 0 6.363542 -0.309374 0.665067 29 6 0 5.229472 0.236693 -1.409404 30 6 0 6.405814 0.145881 -0.657921 31 6 0 7.664662 0.517253 -1.246609 32 1 0 -1.528613 -1.982811 1.041210 33 1 0 -0.322134 1.130789 1.103912 34 1 0 -1.694214 0.405388 1.982303 35 1 0 -0.109021 -2.071983 -1.670120 36 1 0 -1.764326 -2.646644 -1.366317 37 1 0 -0.385603 -3.463934 -0.603888 38 1 0 -1.010270 1.228956 -1.350761 39 1 0 -2.700463 0.008070 -2.562261 40 1 0 -5.980414 -1.215587 0.944473 41 1 0 -5.107681 -0.334468 -3.168007 42 1 0 -3.645421 1.993866 2.318736 43 1 0 3.080924 -1.154964 3.233783 44 1 0 -3.090125 4.364758 -1.060847 45 1 0 5.128723 -1.036517 2.247612 46 1 0 3.098624 -0.057459 -1.405997 47 1 0 7.280451 -0.384551 1.238704 48 1 0 5.271299 0.588843 -2.434022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541224 4.239943 6.293879 0.000000 5 N 4.970461 3.352053 6.051197 2.988021 0.000000 6 N 2.561594 5.333116 8.680149 3.081190 4.857621 7 N 5.886862 4.478109 6.308905 2.866075 1.348681 8 N 7.036577 4.487972 5.890034 4.818898 2.187143 9 N 9.348775 12.825654 15.730301 9.491527 11.204170 10 C 3.804048 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125303 6.347736 2.385729 3.818253 12 C 3.567254 2.871539 6.372064 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828645 14 C 3.955736 4.168071 6.375926 2.801966 5.006602 15 C 1.746457 4.157710 7.814460 2.987084 4.300977 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213517 3.612655 3.610177 2.753661 3.643828 18 C 2.536444 6.246548 9.936690 4.327769 5.673029 19 C 6.521846 2.337722 2.341901 4.861447 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603382 21 C 5.810735 3.370369 5.781559 4.225920 1.342661 22 C 1.716613 5.994381 10.117542 5.053999 5.814349 23 C 7.468290 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625230 11.091284 5.126792 6.668617 25 C 7.005998 4.983848 6.182752 4.081639 2.085677 26 C 4.704224 8.717194 12.396078 6.497964 7.813961 27 C 4.970670 8.035774 11.017144 4.839305 6.748304 28 C 6.078994 9.989679 13.496754 7.423090 8.851907 29 C 6.288889 9.399197 12.237382 6.018536 7.924015 30 C 6.759237 10.295622 13.424635 7.217017 8.900562 31 C 8.193566 11.693780 14.689938 8.454174 10.159400 32 H 2.793051 2.401402 6.053975 3.302403 4.046905 33 H 3.273003 3.866165 7.412157 2.532082 2.078995 34 H 3.201774 2.278624 6.433688 3.348215 2.061011 35 H 4.394173 4.992193 6.928190 2.493345 5.182822 36 H 4.823982 3.995744 5.445685 3.096336 5.134607 37 H 3.898081 4.705832 7.069241 3.826668 5.915917 38 H 5.159417 4.537553 6.335160 0.973319 2.545548 39 H 6.413116 4.488339 4.495939 2.344114 3.920999 40 H 6.937538 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437264 42 H 5.662997 2.947739 5.835439 4.871910 2.129291 43 H 2.453564 6.799095 11.075769 6.086036 6.610894 44 H 7.964214 5.983749 6.602394 4.685631 3.126261 45 H 4.431681 8.693554 12.633895 6.992593 8.051843 46 H 4.896164 7.407428 10.088227 3.904001 6.071390 47 H 6.783164 10.854194 14.494492 8.465403 9.768476 48 H 7.114329 9.875729 12.356786 6.181882 8.235000 6 7 8 9 10 6 N 0.000000 7 N 5.212125 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611743 10.911899 12.996049 0.000000 10 C 3.206482 2.970237 4.412251 10.354782 0.000000 11 C 2.485787 4.469585 5.834679 10.038856 1.555997 12 C 3.569765 2.425880 3.601389 10.417792 1.547634 13 C 4.644309 3.297048 4.152890 11.783483 1.531778 14 C 2.988673 5.398571 6.898118 10.051477 2.545149 15 C 1.294750 4.942933 6.468696 8.866098 2.533102 16 C 5.509374 4.078717 4.235924 12.894626 2.562437 17 C 5.449869 3.632754 4.539856 12.152323 2.550115 18 C 1.380113 6.082286 7.829521 6.863216 4.398394 19 C 6.835769 4.971772 4.698914 14.187447 3.855052 20 C 6.786992 4.601458 4.976315 13.505043 3.841220 21 C 6.082150 2.198692 1.321003 12.465536 3.526723 22 C 2.314747 6.482526 7.927573 7.765671 4.756230 23 C 7.360142 5.165637 5.030563 14.438595 4.321718 24 C 2.458449 6.848643 8.758781 5.388414 5.515464 25 C 6.518696 1.322225 1.354964 12.060118 4.072523 26 C 3.738022 8.048947 9.870783 4.831504 6.806514 27 C 2.836384 6.658890 8.752442 4.834542 5.568412 28 C 4.875070 8.933347 10.844056 3.508624 7.908361 29 C 4.220655 7.699985 9.833787 3.510803 6.867595 30 C 5.067736 8.777211 10.827044 2.596135 7.934665 31 C 6.472092 9.932699 12.007782 1.157675 9.263656 32 H 3.327948 4.937271 5.916312 10.937770 2.141638 33 H 3.006849 2.718382 4.206237 9.438042 2.157383 34 H 3.968775 3.301610 3.915499 11.020843 2.200229 35 H 2.738798 5.326830 7.091068 9.249828 2.805836 36 H 4.026972 5.484566 6.791598 11.007378 2.764861 37 H 3.217822 6.406403 7.851375 10.085458 3.493748 38 H 3.786500 2.055906 4.156778 9.704282 1.936180 39 H 5.210820 3.594020 4.926233 11.438429 2.719753 40 H 7.578239 5.772064 5.174905 15.036619 4.716180 41 H 7.525477 5.220675 5.626747 13.909465 4.717079 42 H 6.379043 3.225955 2.153002 13.021749 3.915763 43 H 3.357013 7.311807 8.652292 7.729779 5.766781 44 H 7.255075 2.101720 2.149503 12.309353 4.911042 45 H 4.091173 8.448569 10.111766 5.636387 7.096129 46 H 2.459725 5.888998 8.046357 5.656262 4.778683 47 H 5.841215 9.893416 11.741474 3.485127 8.892302 48 H 4.856244 7.842276 10.040159 3.488463 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067912 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401290 5.874583 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875423 5.823865 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798660 2.529243 3.432125 6.006219 5.384725 22 C 3.914215 4.489171 6.154692 4.777218 2.434979 23 C 5.055181 5.077907 2.789943 5.175277 6.508502 24 C 4.935917 5.541420 7.011356 5.306242 3.583362 25 C 5.598206 3.471736 4.012755 6.513959 6.175297 26 C 6.157346 6.691166 8.309990 6.564060 4.720326 27 C 5.214336 5.781941 7.010278 5.352266 4.120683 28 C 7.350058 7.825169 9.412483 7.635521 5.970012 29 C 6.577114 7.061026 8.282993 6.618000 5.506422 30 C 7.530211 7.986233 9.400732 7.658895 6.298234 31 C 8.913865 9.322443 10.708510 8.970388 7.718613 32 H 1.095456 2.815513 2.635177 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898680 4.204957 3.016087 35 H 2.157289 4.159188 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756334 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163578 5.044022 3.425809 5.672597 6.474499 41 H 5.596004 5.740929 3.423492 5.335046 6.995179 42 H 4.941355 2.862580 3.749763 6.234464 5.516271 43 H 4.949678 5.347213 7.150620 5.826811 3.494812 44 H 6.458219 4.454669 4.800698 7.240618 7.035141 45 H 6.334888 6.869318 8.579242 6.860123 4.840875 46 H 4.563485 5.166457 6.154534 4.605497 3.714921 47 H 8.289805 8.737336 10.402409 8.606063 6.867345 48 H 7.047265 7.494724 8.532609 6.957130 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766024 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394973 4.195770 6.844017 4.125532 4.816356 22 C 6.639133 7.242888 1.368139 7.993692 8.514681 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898998 7.743035 1.474997 9.247835 9.114462 25 C 4.527841 4.169424 7.365609 5.127902 4.803192 26 C 9.115110 9.104219 2.508727 10.477582 10.471187 27 C 8.082047 7.508620 2.482249 9.381044 8.882703 28 C 10.308603 10.096286 3.779178 11.663064 11.475354 29 C 9.404217 8.678847 3.761689 10.685198 10.040842 30 C 10.438471 9.906799 4.267105 11.757768 11.281191 31 C 11.791804 11.131907 5.705548 13.095929 12.495374 32 H 2.764045 3.830453 4.316202 3.979248 4.793518 33 H 4.121998 4.472103 3.631366 5.449172 5.724152 34 H 2.942714 4.213793 4.647515 4.232424 5.214411 35 H 4.574245 3.785101 4.058064 5.594654 4.950633 36 H 3.412985 2.945401 5.332020 4.188505 3.798595 37 H 4.592681 4.580767 4.295309 5.549308 5.534434 38 H 3.968441 2.870967 4.904326 5.021763 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325104 4.699123 7.065757 3.989995 5.210869 43 H 7.553112 8.277429 2.212197 8.898659 9.537214 44 H 5.402694 4.690332 8.109736 5.874966 5.208101 45 H 9.241006 9.497511 2.735847 10.605861 10.838473 46 H 7.309092 6.540162 2.667728 8.563889 7.903982 47 H 11.246878 11.131135 4.656919 12.609906 12.508635 48 H 9.742267 8.761497 4.632127 10.968187 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762551 8.816469 0.000000 24 C 7.899832 2.538231 9.763686 0.000000 25 C 2.088677 7.687378 5.226504 8.133889 0.000000 26 C 8.985712 3.027863 11.067652 1.400670 9.300715 27 C 8.054590 3.765410 9.706141 1.400365 7.938710 28 C 10.055033 4.409332 12.168894 2.421337 10.166392 29 C 9.230001 4.947534 10.940310 2.420661 8.932906 30 C 10.165335 5.206672 12.111585 2.792280 9.999217 31 C 11.424061 6.621078 13.388474 4.230740 11.113262 32 H 4.774786 4.233517 4.826064 5.696569 5.926728 33 H 3.249326 3.803009 6.104450 4.653461 3.886818 34 H 2.645640 4.415174 5.193471 5.933268 4.133565 35 H 6.317833 4.859047 5.719943 4.845702 6.504872 36 H 5.992175 5.799843 4.319986 6.366729 6.458011 37 H 6.879284 4.684975 5.937876 5.333986 7.534754 38 H 3.772077 5.613358 5.072848 5.600864 3.255332 39 H 4.693307 7.213745 3.374146 7.351668 4.260221 40 H 4.572986 8.508074 2.162195 9.974879 5.821324 41 H 5.656986 9.384788 2.140186 9.782838 5.324197 42 H 1.081181 6.834397 4.883696 8.236839 3.149607 43 H 7.532328 1.079745 9.785387 2.942394 8.471194 44 H 3.132568 8.540013 5.760992 8.749198 1.080316 45 H 9.138157 2.733515 11.313528 2.160887 9.675642 46 H 7.405506 4.024588 8.792386 2.144887 7.173838 47 H 10.932681 5.075907 13.164977 3.406416 11.105824 48 H 9.554938 5.889509 11.091879 3.405840 9.030939 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144741 8.076385 7.523525 8.388893 33 H 5.760558 4.917429 6.853096 6.159261 7.024200 34 H 6.967845 6.392474 8.195940 7.711651 8.523414 35 H 6.165425 4.640044 7.103096 5.822153 6.956044 36 H 7.644269 6.331767 8.697793 7.564966 8.663211 37 H 6.465362 5.532896 7.557279 6.772929 7.691361 38 H 6.941323 5.232762 7.797636 6.318418 7.526711 39 H 8.742542 6.938315 9.626661 8.016559 9.304288 40 H 11.146380 10.215073 12.380330 11.546056 12.563436 41 H 11.163748 9.421689 12.094712 10.501221 11.793720 42 H 9.252994 8.554359 10.402830 9.785214 10.644382 43 H 2.922144 4.302858 4.253106 5.302090 5.281331 44 H 9.922135 8.409818 10.686352 9.293982 10.398756 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348071 3.339765 0.000000 34 H 9.900856 2.572270 1.783362 0.000000 35 H 8.204490 3.061781 4.242453 4.689391 0.000000 36 H 9.946376 2.508470 4.738243 4.531343 1.778360 37 H 9.003872 2.491294 4.902253 4.834511 1.775070 38 H 8.704701 4.038027 2.551193 3.500766 3.436632 39 H 10.460690 4.280403 4.511959 4.671559 3.440655 40 H 13.928090 4.518465 6.127564 4.698528 6.484039 41 H 12.944109 5.765785 6.580101 6.222928 5.499929 42 H 11.950316 4.682617 3.642106 2.538436 6.704343 43 H 6.624264 5.171126 4.619721 5.177147 5.921566 44 H 11.423802 6.866484 4.775616 5.185165 7.119679 45 H 4.588548 6.831618 5.976379 6.978678 6.622294 46 H 4.604824 5.577377 4.406036 5.887792 3.796980 47 H 2.671638 8.955057 7.753303 9.039997 8.118681 48 H 2.672689 8.057881 6.640570 8.249603 6.050734 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792833 0.000000 39 H 3.058454 4.609621 2.411441 0.000000 40 H 5.016281 6.225303 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217110 6.996836 4.581956 5.353547 4.200164 43 H 6.845618 5.663557 6.590827 8.268689 9.346255 44 H 7.142185 8.295280 3.774003 4.624588 6.596616 45 H 7.947774 6.665673 7.467790 9.247821 11.186741 46 H 5.509423 4.938349 4.305917 5.913598 9.449598 47 H 9.680454 8.464404 8.834296 10.687381 13.290137 48 H 7.817186 7.195480 6.406349 7.993918 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137075 0.000000 43 H 10.426380 7.483058 0.000000 44 H 5.531129 4.165461 9.327005 0.000000 45 H 11.601972 9.282988 2.275970 10.376373 0.000000 46 H 8.397907 7.972685 4.767850 7.614180 4.292868 47 H 13.148666 11.233788 4.712738 11.635837 2.464323 48 H 10.445786 10.201504 6.321599 9.276667 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188340916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000141 -0.000003138 -0.000001635 2 9 0.000000029 -0.000002333 -0.000000920 3 9 0.000000115 0.000001181 -0.000001145 4 8 -0.000000051 0.000001366 0.000000500 5 7 -0.000000143 -0.000001086 0.000002458 6 7 0.000000107 -0.000000314 -0.000001102 7 7 -0.000000019 0.000000484 0.000003393 8 7 -0.000000197 -0.000001168 0.000004273 9 7 -0.000000005 0.000002635 0.000001217 10 6 0.000000011 -0.000000004 -0.000000156 11 6 0.000000092 -0.000000442 -0.000001723 12 6 -0.000000136 -0.000001378 0.000001031 13 6 0.000000086 0.000000354 -0.000000367 14 6 0.000000191 0.000001060 -0.000002775 15 6 -0.000000001 -0.000000861 -0.000001491 16 6 0.000000020 -0.000000837 -0.000000946 17 6 0.000000040 0.000001830 -0.000000206 18 6 0.000000125 -0.000001113 -0.000000902 19 6 0.000000035 -0.000000611 -0.000001098 20 6 0.000000096 0.000002142 -0.000000475 21 6 -0.000000387 -0.000001844 0.000002870 22 6 -0.000000056 -0.000002498 -0.000001248 23 6 0.000000041 0.000000888 -0.000000881 24 6 -0.000000031 -0.000000324 -0.000000510 25 6 -0.000000387 -0.000000143 0.000004027 26 6 -0.000000023 -0.000001062 -0.000000547 27 6 0.000000039 0.000001214 0.000000107 28 6 0.000000091 -0.000000298 -0.000000211 29 6 0.000000005 0.000002028 0.000000505 30 6 -0.000000016 0.000001211 0.000000459 31 6 -0.000000067 0.000001955 0.000000919 32 1 0.000000130 -0.000001383 -0.000002242 33 1 -0.000000146 -0.000001311 0.000001419 34 1 -0.000000057 -0.000002427 0.000000555 35 1 0.000000170 0.000001905 -0.000002299 36 1 0.000000214 0.000001442 -0.000002993 37 1 0.000000270 0.000000637 -0.000003923 38 1 -0.000000057 0.000001470 0.000001520 39 1 0.000000024 0.000002753 0.000000069 40 1 0.000000066 -0.000001561 -0.000001418 41 1 0.000000078 0.000003299 -0.000000366 42 1 -0.000000161 -0.000003008 0.000002373 43 1 0.000000000 -0.000003561 -0.000001152 44 1 -0.000000297 0.000001001 0.000005153 45 1 0.000000030 -0.000002264 -0.000000984 46 1 0.000000017 0.000001856 0.000000128 47 1 -0.000000024 -0.000000938 -0.000000196 48 1 -0.000000000 0.000003196 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001476 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 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 34 DE= -7.82D-11 DEPred=-5.26D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00233 0.00287 0.00387 0.00590 0.00701 Eigenvalues --- 0.00882 0.00973 0.01264 0.01439 0.01493 Eigenvalues --- 0.01615 0.01815 0.01913 0.02092 0.02113 Eigenvalues --- 0.02149 0.02155 0.02182 0.02187 0.02194 Eigenvalues --- 0.02202 0.02210 0.02215 0.02233 0.02237 Eigenvalues --- 0.02257 0.02273 0.02280 0.02299 0.02473 Eigenvalues --- 0.02509 0.02619 0.02785 0.03563 0.04018 Eigenvalues --- 0.04702 0.04899 0.05192 0.05539 0.05609 Eigenvalues --- 0.05649 0.05754 0.05948 0.06716 0.06857 Eigenvalues --- 0.07489 0.08233 0.08269 0.09271 0.12649 Eigenvalues --- 0.14646 0.15572 0.15926 0.15989 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16030 0.16077 0.16116 0.16292 0.17058 Eigenvalues --- 0.17658 0.19464 0.20910 0.22010 0.22277 Eigenvalues --- 0.22623 0.22970 0.23445 0.24049 0.24097 Eigenvalues --- 0.24357 0.24610 0.24897 0.25006 0.25098 Eigenvalues --- 0.25303 0.25646 0.25928 0.26366 0.27511 Eigenvalues --- 0.28551 0.28635 0.29374 0.30316 0.31601 Eigenvalues --- 0.32538 0.33079 0.33647 0.34065 0.34489 Eigenvalues --- 0.34562 0.34577 0.34664 0.34881 0.35213 Eigenvalues --- 0.35452 0.35479 0.35503 0.35562 0.35601 Eigenvalues --- 0.35637 0.35716 0.35928 0.36091 0.36266 Eigenvalues --- 0.37030 0.39925 0.40608 0.42008 0.42559 Eigenvalues --- 0.43041 0.44026 0.44770 0.45859 0.46341 Eigenvalues --- 0.46637 0.46732 0.47410 0.47509 0.47697 Eigenvalues --- 0.47990 0.49144 0.49621 0.50167 0.52451 Eigenvalues --- 0.52884 0.53836 0.55307 0.56704 0.61555 Eigenvalues --- 0.64263 0.65424 1.29651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.11624753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33437542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00000 -0.00000 1.05277 D12 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12415 D13 1.96263 -0.00000 0.00000 -0.00001 -0.00001 1.96262 D14 -2.24569 -0.00000 0.00000 -0.00001 -0.00001 -2.24570 D15 -0.17430 -0.00000 0.00000 -0.00001 -0.00001 -0.17431 D16 -0.02115 0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 0.00000 0.00000 0.00001 0.00001 -3.01887 D19 0.12804 0.00000 0.00000 0.00001 0.00001 0.12805 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00000 -0.00000 1.22360 D36 1.18434 0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89977 D39 1.29236 -0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03555 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 0.00000 0.00000 -0.00001 -0.00001 1.86274 D64 -1.27690 -0.00000 0.00000 -0.00001 -0.00001 -1.27690 D65 -2.26086 0.00000 0.00000 -0.00001 -0.00001 -2.26087 D66 0.88268 -0.00000 0.00000 -0.00001 -0.00001 0.88268 D67 -0.17234 -0.00000 0.00000 -0.00001 -0.00001 -0.17235 D68 2.97120 -0.00000 0.00000 -0.00001 -0.00001 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95271 0.00000 0.00000 0.00002 0.00002 -2.95269 D90 0.18924 0.00000 0.00000 0.00002 0.00002 0.18926 D91 0.19865 0.00000 0.00000 0.00002 0.00002 0.19867 D92 -2.94258 0.00000 0.00000 0.00002 0.00002 -2.94257 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.786557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571570 2.611222 2 9 0 -3.549523 -0.897114 1.751082 3 9 0 -6.947291 -0.978534 -1.464771 4 8 0 -0.786409 0.288430 -1.238366 5 7 0 -2.180522 2.002262 0.773473 6 7 0 1.563256 -1.046933 0.241372 7 7 0 -1.974239 2.736713 -0.338718 8 7 0 -3.798875 3.473453 0.762238 9 7 0 8.678223 0.816134 -1.719457 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550155 0.279590 12 6 0 -1.369833 0.828209 1.031392 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778387 -2.495469 -0.920780 15 6 0 0.492171 -1.365268 0.895450 16 6 0 -3.933657 -0.749680 0.462339 17 6 0 -3.426573 -0.254435 -1.801821 18 6 0 2.659913 -0.941222 1.072563 19 6 0 -5.271456 -0.949376 0.170841 20 6 0 -4.760805 -0.446803 -2.148056 21 6 0 -3.278479 2.444678 1.407111 22 6 0 2.403264 -1.186811 2.393783 23 6 0 -5.659416 -0.790787 -1.151145 24 6 0 3.963370 -0.574835 0.487434 25 6 0 -2.968131 3.607881 -0.299704 26 6 0 5.148926 -0.668211 1.227442 27 6 0 4.018629 -0.123054 -0.836901 28 6 0 6.363550 -0.309396 0.665058 29 6 0 5.229476 0.236698 -1.409403 30 6 0 6.405820 0.145870 -0.657926 31 6 0 7.664669 0.517235 -1.246616 32 1 0 -1.528609 -1.982806 1.041216 33 1 0 -0.322142 1.130799 1.103920 34 1 0 -1.694221 0.405392 1.982308 35 1 0 -0.109020 -2.071973 -1.670116 36 1 0 -1.764322 -2.646640 -1.366311 37 1 0 -0.385596 -3.463925 -0.603884 38 1 0 -1.010271 1.228965 -1.350754 39 1 0 -2.700458 0.008076 -2.562259 40 1 0 -5.980414 -1.215597 0.944466 41 1 0 -5.107673 -0.334467 -3.168011 42 1 0 -3.645444 1.993854 2.318728 43 1 0 3.080928 -1.154942 3.233786 44 1 0 -3.090142 4.364753 -1.060849 45 1 0 5.128730 -1.036544 2.247602 46 1 0 3.098625 -0.057436 -1.405990 47 1 0 7.280460 -0.384587 1.238691 48 1 0 5.271301 0.588857 -2.434018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970458 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333121 8.680150 3.081192 4.857632 7 N 5.886857 4.478111 6.308906 2.866076 1.348681 8 N 7.036576 4.487966 5.890016 4.818893 2.187143 9 N 9.348775 12.825663 15.730301 9.491532 11.204193 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567251 2.871540 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375923 2.801968 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277724 17 C 6.213516 3.612655 3.610177 2.753660 3.643825 18 C 2.536444 6.246554 9.936691 4.327769 5.673039 19 C 6.521849 2.337722 2.341901 4.861447 4.316156 20 C 7.363722 4.107707 2.351667 4.142936 4.603380 21 C 5.810735 3.370364 5.781545 4.225916 1.342661 22 C 1.716613 5.994386 10.117544 5.053995 5.814352 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625237 11.091284 5.126794 6.668632 25 C 7.005995 4.983846 6.182742 4.081636 2.085677 26 C 4.704224 8.717203 12.396079 6.497968 7.813983 27 C 4.970670 8.035780 11.017144 4.839306 6.748314 28 C 6.078994 9.989689 13.496755 7.423095 8.851931 29 C 6.288888 9.399203 12.237381 6.018538 7.924029 30 C 6.759236 10.295630 13.424636 7.217021 8.900582 31 C 8.193566 11.693788 14.689938 8.454179 10.159422 32 H 2.793052 2.401402 6.053977 3.302404 4.046905 33 H 3.272998 3.866166 7.412156 2.532081 2.078995 34 H 3.201774 2.278626 6.433689 3.348216 2.061011 35 H 4.394176 4.992190 6.928184 2.493345 5.182822 36 H 4.823984 3.995738 5.445680 3.096340 5.134606 37 H 3.898085 4.705829 7.069239 3.826669 5.915917 38 H 5.159411 4.537554 6.335160 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920997 40 H 6.937542 2.580948 2.606813 5.831341 4.982272 41 H 8.317337 5.190557 2.588443 4.773348 5.437262 42 H 5.662999 2.947730 5.835422 4.871906 2.129291 43 H 2.453565 6.799101 11.075772 6.086031 6.610895 44 H 7.964210 5.983747 6.602383 4.685627 3.126261 45 H 4.431681 8.693564 12.633897 6.992597 8.051867 46 H 4.896163 7.407431 10.088225 3.903999 6.071392 47 H 6.783164 10.854205 14.494494 8.465409 9.768503 48 H 7.114328 9.875734 12.356785 6.181884 8.235009 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611743 10.911920 12.996081 0.000000 10 C 3.206486 2.970238 4.412246 10.354788 0.000000 11 C 2.485787 4.469587 5.834675 10.038856 1.555997 12 C 3.569776 2.425880 3.601389 10.417809 1.547634 13 C 4.644311 3.297049 4.152879 11.783487 1.531777 14 C 2.988669 5.398572 6.898110 10.051471 2.545149 15 C 1.294750 4.942934 6.468697 8.866098 2.533103 16 C 5.509377 4.078719 4.235913 12.894632 2.562437 17 C 5.449869 3.632755 4.539841 12.152324 2.550115 18 C 1.380113 6.082293 7.829534 6.863215 4.398397 19 C 6.835771 4.971774 4.698900 14.187452 3.855052 20 C 6.786992 4.601458 4.976296 13.505042 3.841220 21 C 6.082162 2.198692 1.321003 12.465565 3.526719 22 C 2.314747 6.482525 7.927580 7.765671 4.756230 23 C 7.360143 5.165638 5.030546 14.438596 4.321718 24 C 2.458449 6.848655 8.758801 5.388413 5.515468 25 C 6.518705 1.322225 1.354964 12.060146 4.072519 26 C 3.738021 8.048966 9.870812 4.831504 6.806520 27 C 2.836385 6.658897 8.752455 4.834542 5.568415 28 C 4.875069 8.933368 10.844089 3.508624 7.908367 29 C 4.220656 7.699996 9.833805 3.510803 6.867600 30 C 5.067736 8.777229 10.827071 2.596135 7.934671 31 C 6.472092 9.932719 12.007812 1.157675 9.263663 32 H 3.327948 4.937272 5.916307 10.937769 2.141638 33 H 3.006863 2.718380 4.206239 9.438063 2.157383 34 H 3.968786 3.301610 3.915499 11.020860 2.200229 35 H 2.738795 5.326831 7.091060 9.249823 2.805835 36 H 4.026969 5.484569 6.791587 11.007373 2.764861 37 H 3.217815 6.406404 7.851368 10.085446 3.493748 38 H 3.786504 2.055907 4.156774 9.704292 1.936180 39 H 5.210820 3.594020 4.926219 11.438429 2.719753 40 H 7.578241 5.772067 5.174893 15.036624 4.716180 41 H 7.525476 5.220675 5.626728 13.909462 4.717079 42 H 6.379055 3.225955 2.153002 13.021779 3.915757 43 H 3.357013 7.311804 8.652299 7.729778 5.766780 44 H 7.255083 2.101720 2.149503 12.309382 4.911039 45 H 4.091170 8.448591 10.111800 5.636388 7.096135 46 H 2.459728 5.888997 8.046359 5.656262 4.778684 47 H 5.841213 9.893441 11.741513 3.485127 8.892310 48 H 4.856246 7.842284 10.040171 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541656 3.664614 1.395375 3.579295 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716278 4.820086 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432115 6.006213 5.384728 22 C 3.914215 4.489173 6.154692 4.777218 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541433 7.011359 5.306238 3.583362 25 C 5.598203 3.471736 4.012748 6.513954 6.175297 26 C 6.157345 6.691183 8.309994 6.564051 4.720326 27 C 5.214337 5.781950 7.010280 5.352266 4.120684 28 C 7.350057 7.825187 9.412488 7.635513 5.970011 29 C 6.577115 7.061037 8.282995 6.617999 5.506423 30 C 7.530211 7.986248 9.400736 7.658890 6.298234 31 C 8.913865 9.322460 10.708514 8.970382 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756335 3.746039 39 H 3.721824 3.918866 2.131424 3.557604 4.902520 40 H 5.163578 5.044022 3.425809 5.672592 6.474501 41 H 5.596004 5.740928 3.423491 5.335044 6.995179 42 H 4.941350 2.862580 3.749751 6.234456 5.516274 43 H 4.949679 5.347214 7.150620 5.826812 3.494812 44 H 6.458217 4.454669 4.800692 7.240613 7.035141 45 H 6.334885 6.869337 8.579247 6.860112 4.840873 46 H 4.563488 5.166460 6.154534 4.605503 3.714922 47 H 8.289803 8.737357 10.402415 8.606053 6.867344 48 H 7.047268 7.494733 8.532610 6.957132 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394964 4.195758 6.844030 4.125521 4.816343 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114462 25 C 4.527835 4.169413 7.365619 5.127895 4.803180 26 C 9.115116 9.104220 2.508726 10.477587 10.471188 27 C 8.082050 7.508619 2.482249 9.381046 8.882702 28 C 10.308609 10.096287 3.779178 11.663069 11.475354 29 C 9.404221 8.678847 3.761689 10.685200 10.040841 30 C 10.438477 9.906800 4.267104 11.757771 11.281190 31 C 11.791810 11.131908 5.705547 13.095933 12.495373 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631378 5.449172 5.724151 34 H 2.942715 4.213793 4.647525 4.232425 5.214411 35 H 4.574240 3.785096 4.058063 5.594649 4.950627 36 H 3.412979 2.945401 5.332018 4.188499 3.798594 37 H 4.592679 4.580767 4.295303 5.549305 5.534433 38 H 3.968442 2.870967 4.904327 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325091 4.699110 7.065771 3.989979 5.210853 43 H 7.553116 8.277428 2.212196 8.898663 9.537214 44 H 5.402689 4.690322 8.109744 5.874960 5.208090 45 H 9.241013 9.497512 2.735847 10.605866 10.838473 46 H 7.309093 6.540160 2.667728 8.563889 7.903980 47 H 11.246886 11.131136 4.656919 12.609912 12.508636 48 H 9.742270 8.761497 4.632127 10.968189 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762538 8.816471 0.000000 24 C 7.899851 2.538230 9.763687 0.000000 25 C 2.088677 7.687381 5.226494 8.133904 0.000000 26 C 8.985740 3.027864 11.067654 1.400670 9.300740 27 C 8.054603 3.765409 9.706141 1.400365 7.938720 28 C 10.055063 4.409332 12.168897 2.421337 10.166420 29 C 9.230018 4.947533 10.940310 2.420661 8.932920 30 C 10.165360 5.206671 12.111586 2.792280 9.999240 31 C 11.424088 6.621077 13.388476 4.230740 11.113288 32 H 4.774782 4.233518 4.826066 5.696569 5.926725 33 H 3.249329 3.803012 6.104450 4.653477 3.886818 34 H 2.645641 4.415179 5.193472 5.933281 4.133565 35 H 6.317827 4.859049 5.719936 4.845699 6.504867 36 H 5.992166 5.799843 4.319982 6.366726 6.458005 37 H 6.879279 4.684975 5.937874 5.333978 7.534750 38 H 3.772074 5.613354 5.072848 5.600868 3.255329 39 H 4.693296 7.213743 3.374146 7.351667 4.260211 40 H 4.572976 8.508079 2.162195 9.974883 5.821319 41 H 5.656972 9.384787 2.140186 9.782836 5.324184 42 H 1.081181 6.834408 4.883680 8.236859 3.149607 43 H 7.532335 1.079745 9.785389 2.942393 8.471195 44 H 3.132568 8.540015 5.760982 8.749213 1.080316 45 H 9.138189 2.733517 11.313531 2.160887 9.675671 46 H 7.405509 4.024586 8.792385 2.144887 7.173837 47 H 10.932717 5.075908 13.164980 3.406416 11.105858 48 H 9.554951 5.889508 11.091878 3.405840 9.030949 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144742 8.076384 7.523526 8.388892 33 H 5.760580 4.917441 6.853119 6.159275 7.024219 34 H 6.967863 6.392484 8.195959 7.711662 8.523429 35 H 6.165418 4.640045 7.103089 5.822153 6.956040 36 H 7.644262 6.331768 8.697786 7.564966 8.663206 37 H 6.465346 5.532894 7.557263 6.772924 7.691350 38 H 6.941331 5.232765 7.797646 6.318423 7.526720 39 H 8.742541 6.938313 9.626661 8.016557 9.304288 40 H 11.146386 10.215076 12.380336 11.546060 12.563441 41 H 11.163746 9.421686 12.094710 10.501218 11.793718 42 H 9.253023 8.554373 10.402862 9.785231 10.644408 43 H 2.922146 4.302856 4.253107 5.302087 5.281330 44 H 9.922160 8.409827 10.686380 9.293996 10.398780 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348091 3.339765 0.000000 34 H 9.900873 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242457 4.689393 0.000000 36 H 9.946372 2.508469 4.738245 4.531342 1.778360 37 H 9.003860 2.491294 4.902255 4.834512 1.775070 38 H 8.704711 4.038027 2.551192 3.500766 3.436632 39 H 10.460689 4.280405 4.511958 4.671559 3.440651 40 H 13.928095 4.518466 6.127564 4.698529 6.484034 41 H 12.944106 5.765787 6.580100 6.222928 5.499923 42 H 11.950344 4.682611 3.642109 2.538436 6.704336 43 H 6.624263 5.171127 4.619721 5.177150 5.921567 44 H 11.423829 6.866481 4.775616 5.185165 7.119673 45 H 4.588548 6.831614 5.976402 6.978698 6.622284 46 H 4.604824 5.577379 4.406041 5.887796 3.796986 47 H 2.671638 8.955054 7.753329 9.040018 8.118672 48 H 2.672689 8.057883 6.640581 8.249612 6.050737 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058457 4.609622 2.411441 0.000000 40 H 5.016274 6.225300 5.995518 4.955059 0.000000 41 H 4.446376 6.218221 4.747152 2.505785 4.295408 42 H 6.217098 6.996830 4.581952 5.353536 4.200150 43 H 6.845619 5.663559 6.590821 8.268686 9.346260 44 H 7.142180 8.295275 3.774000 4.624578 6.596610 45 H 7.947763 6.665654 7.467799 9.247820 11.186747 46 H 5.509429 4.938353 4.305915 5.913595 9.449599 47 H 9.680444 8.464385 8.834307 10.687381 13.290144 48 H 7.817188 7.195479 6.406352 7.993916 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426379 7.483069 0.000000 44 H 5.531115 4.165461 9.327005 0.000000 45 H 11.601971 9.283022 2.275977 10.376402 0.000000 46 H 8.397904 7.972689 4.767846 7.614178 4.292868 47 H 13.148664 11.233825 4.712740 11.635871 2.464323 48 H 10.445783 10.201517 6.321596 9.276676 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187473944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3003 212. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000044 -0.000002937 -0.000001664 2 9 0.000000026 -0.000002309 -0.000001001 3 9 0.000000110 0.000001188 -0.000001142 4 8 0.000000025 0.000001343 0.000000467 5 7 -0.000000072 -0.000001030 0.000002438 6 7 -0.000000124 -0.000000094 -0.000001040 7 7 -0.000000403 0.000000110 0.000003083 8 7 -0.000000229 -0.000001153 0.000004095 9 7 -0.000000051 0.000002647 0.000001260 10 6 0.000000051 0.000000008 -0.000000163 11 6 0.000000131 -0.000000403 -0.000001678 12 6 -0.000000092 -0.000001361 0.000001051 13 6 0.000000034 0.000000342 -0.000000353 14 6 0.000000205 0.000001004 -0.000002815 15 6 0.000000198 -0.000001109 -0.000001577 16 6 0.000000042 -0.000000873 -0.000000738 17 6 -0.000000033 0.000001833 -0.000000332 18 6 0.000000004 -0.000001067 -0.000000935 19 6 0.000000016 -0.000000597 -0.000001115 20 6 0.000000074 0.000002130 -0.000000469 21 6 -0.000000309 -0.000001900 0.000002915 22 6 0.000000047 -0.000002740 -0.000001154 23 6 0.000000074 0.000000909 -0.000000949 24 6 0.000000063 -0.000000296 -0.000000433 25 6 -0.000000140 0.000000185 0.000004364 26 6 0.000000097 -0.000001055 -0.000000527 27 6 0.000000021 0.000001243 -0.000000034 28 6 -0.000000026 -0.000000257 -0.000000210 29 6 0.000000166 0.000001975 0.000000545 30 6 0.000000072 0.000001248 0.000000374 31 6 -0.000000186 0.000001916 0.000000941 32 1 0.000000100 -0.000001351 -0.000002216 33 1 -0.000000089 -0.000001329 0.000001435 34 1 -0.000000085 -0.000002482 0.000000591 35 1 0.000000172 0.000001912 -0.000002286 36 1 0.000000207 0.000001440 -0.000002990 37 1 0.000000258 0.000000673 -0.000003924 38 1 -0.000000075 0.000001482 0.000001553 39 1 0.000000054 0.000002755 0.000000083 40 1 0.000000065 -0.000001556 -0.000001397 41 1 0.000000087 0.000003292 -0.000000343 42 1 -0.000000189 -0.000002994 0.000002408 43 1 0.000000018 -0.000003574 -0.000001155 44 1 -0.000000308 0.000000977 0.000005165 45 1 0.000000011 -0.000002222 -0.000000988 46 1 0.000000000 0.000001807 0.000000108 47 1 -0.000000038 -0.000000898 -0.000000173 48 1 -0.000000023 0.000003165 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001474 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 0.000000067 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 35 DE= 1.96D-11 DEPred=-4.79D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00294 0.00400 0.00616 0.00711 Eigenvalues --- 0.00896 0.00980 0.01292 0.01446 0.01498 Eigenvalues --- 0.01632 0.01814 0.01920 0.02092 0.02112 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02194 Eigenvalues --- 0.02201 0.02210 0.02215 0.02235 0.02238 Eigenvalues --- 0.02256 0.02273 0.02281 0.02301 0.02479 Eigenvalues --- 0.02511 0.02657 0.02787 0.03560 0.04018 Eigenvalues --- 0.04712 0.04899 0.05193 0.05542 0.05649 Eigenvalues --- 0.05655 0.05760 0.05954 0.06810 0.06997 Eigenvalues --- 0.07509 0.08231 0.08315 0.09281 0.12656 Eigenvalues --- 0.14648 0.15618 0.15930 0.15996 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16011 Eigenvalues --- 0.16033 0.16075 0.16165 0.16306 0.17137 Eigenvalues --- 0.17615 0.19575 0.20919 0.22013 0.22285 Eigenvalues --- 0.22624 0.23044 0.23468 0.24046 0.24106 Eigenvalues --- 0.24328 0.24595 0.24906 0.25004 0.25157 Eigenvalues --- 0.25354 0.25642 0.25982 0.26367 0.27578 Eigenvalues --- 0.28600 0.28740 0.29381 0.30415 0.31614 Eigenvalues --- 0.32498 0.33145 0.33676 0.34101 0.34490 Eigenvalues --- 0.34559 0.34577 0.34661 0.34879 0.35211 Eigenvalues --- 0.35457 0.35480 0.35510 0.35585 0.35601 Eigenvalues --- 0.35663 0.35735 0.35929 0.36101 0.36258 Eigenvalues --- 0.37114 0.39932 0.40647 0.41996 0.42558 Eigenvalues --- 0.43051 0.44053 0.44886 0.45845 0.46471 Eigenvalues --- 0.46646 0.46791 0.47423 0.47504 0.47711 Eigenvalues --- 0.47990 0.49555 0.49734 0.50481 0.52533 Eigenvalues --- 0.52902 0.53824 0.55499 0.56688 0.61653 Eigenvalues --- 0.64012 0.65514 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.80411251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22204 0.77796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.700266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571581 2.611218 2 9 0 -3.549522 -0.897112 1.751082 3 9 0 -6.947294 -0.978529 -1.464766 4 8 0 -0.786411 0.288426 -1.238371 5 7 0 -2.180516 2.002260 0.773472 6 7 0 1.563254 -1.046935 0.241370 7 7 0 -1.974236 2.736709 -0.338721 8 7 0 -3.798861 3.473460 0.762247 9 7 0 8.678220 0.816146 -1.719451 10 6 0 -1.504053 -0.188477 -0.127711 11 6 0 -0.870763 -1.550160 0.279585 12 6 0 -1.369829 0.828206 1.031389 13 6 0 -2.977507 -0.400401 -0.488770 14 6 0 -0.778389 -2.495472 -0.920786 15 6 0 0.492170 -1.365274 0.895446 16 6 0 -3.933657 -0.749679 0.462340 17 6 0 -3.426575 -0.254436 -1.801821 18 6 0 2.659911 -0.941226 1.072562 19 6 0 -5.271457 -0.949372 0.170844 20 6 0 -4.760808 -0.446801 -2.148054 21 6 0 -3.278467 2.444683 1.407116 22 6 0 2.403261 -1.186820 2.393781 23 6 0 -5.659419 -0.790783 -1.151141 24 6 0 3.963367 -0.574835 0.487434 25 6 0 -2.968123 3.607883 -0.299700 26 6 0 5.148922 -0.668195 1.227448 27 6 0 4.018629 -0.123067 -0.836905 28 6 0 6.363545 -0.309377 0.665066 29 6 0 5.229476 0.236688 -1.409406 30 6 0 6.405817 0.145876 -0.657923 31 6 0 7.664666 0.517244 -1.246611 32 1 0 -1.528612 -1.982810 1.041210 33 1 0 -0.322137 1.130793 1.103915 34 1 0 -1.694216 0.405388 1.982305 35 1 0 -0.109020 -2.071976 -1.670120 36 1 0 -1.764324 -2.646641 -1.366317 37 1 0 -0.385599 -3.463929 -0.603890 38 1 0 -1.010271 1.228961 -1.350758 39 1 0 -2.700461 0.008074 -2.562260 40 1 0 -5.980414 -1.215592 0.944471 41 1 0 -5.107679 -0.334466 -3.168008 42 1 0 -3.645429 1.993860 2.318736 43 1 0 3.080925 -1.154954 3.233784 44 1 0 -3.090134 4.364756 -1.060845 45 1 0 5.128724 -1.036516 2.247612 46 1 0 3.098627 -0.057462 -1.405998 47 1 0 7.280453 -0.384554 1.238703 48 1 0 5.271302 0.588836 -2.434024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970458 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333119 8.680150 3.081192 4.857627 7 N 5.886859 4.478109 6.308904 2.866076 1.348681 8 N 7.036575 4.487970 5.890027 4.818897 2.187143 9 N 9.348775 12.825658 15.730302 9.491530 11.204181 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125303 6.347736 2.385729 3.818254 12 C 3.567252 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955737 4.168070 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987084 4.300978 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213516 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936690 4.327770 5.673033 19 C 6.521846 2.337722 2.341901 4.861447 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603381 21 C 5.810733 3.370368 5.781554 4.225919 1.342661 22 C 1.716613 5.994382 10.117542 5.053997 5.814349 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091284 5.126794 6.668624 25 C 7.005996 4.983846 6.182746 4.081638 2.085677 26 C 4.704224 8.717196 12.396078 6.497966 7.813967 27 C 4.970670 8.035778 11.017145 4.839308 6.748313 28 C 6.078994 9.989682 13.496754 7.423093 8.851915 29 C 6.288889 9.399201 12.237383 6.018539 7.924026 30 C 6.759237 10.295626 13.424636 7.217020 8.900572 31 C 8.193566 11.693784 14.689939 8.454178 10.159410 32 H 2.793051 2.401403 6.053975 3.302403 4.046906 33 H 3.273000 3.866165 7.412156 2.532081 2.078995 34 H 3.201773 2.278625 6.433689 3.348215 2.061011 35 H 4.394175 4.992192 6.928188 2.493344 5.182822 36 H 4.823983 3.995743 5.445684 3.096337 5.134607 37 H 3.898084 4.705832 7.069241 3.826668 5.915917 38 H 5.159414 4.537554 6.335160 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920999 40 H 6.937539 2.580948 2.606813 5.831341 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437263 42 H 5.662996 2.947737 5.835434 4.871909 2.129291 43 H 2.453564 6.799096 11.075769 6.086033 6.610892 44 H 7.964212 5.983747 6.602388 4.685629 3.126261 45 H 4.431681 8.693557 12.633896 6.992594 8.051847 46 H 4.896164 7.407432 10.088228 3.904004 6.071400 47 H 6.783164 10.854197 14.494493 8.465405 9.768483 48 H 7.114329 9.875733 12.356787 6.181886 8.235011 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911911 12.996064 0.000000 10 C 3.206485 2.970237 4.412250 10.354785 0.000000 11 C 2.485787 4.469586 5.834678 10.038856 1.555997 12 C 3.569770 2.425880 3.601389 10.417800 1.547634 13 C 4.644311 3.297048 4.152886 11.783485 1.531778 14 C 2.988671 5.398571 6.898116 10.051473 2.545149 15 C 1.294750 4.942934 6.468696 8.866098 2.533103 16 C 5.509376 4.078717 4.235920 12.894629 2.562437 17 C 5.449870 3.632754 4.539851 12.152325 2.550115 18 C 1.380113 6.082290 7.829526 6.863216 4.398396 19 C 6.835771 4.971772 4.698909 14.187450 3.855052 20 C 6.786993 4.601457 4.976308 13.505044 3.841220 21 C 6.082156 2.198692 1.321003 12.465549 3.526722 22 C 2.314747 6.482525 7.927574 7.765671 4.756229 23 C 7.360143 5.165637 5.030557 14.438597 4.321718 24 C 2.458449 6.848649 8.758790 5.388413 5.515466 25 C 6.518702 1.322225 1.354964 12.060132 4.072521 26 C 3.738022 8.048952 9.870792 4.831504 6.806516 27 C 2.836384 6.658899 8.752453 4.834542 5.568415 28 C 4.875070 8.933355 10.844067 3.508624 7.908363 29 C 4.220655 7.699996 9.833800 3.510803 6.867599 30 C 5.067736 8.777221 10.827056 2.596135 7.934669 31 C 6.472092 9.932710 12.007796 1.157675 9.263659 32 H 3.327948 4.937272 5.916311 10.937770 2.141638 33 H 3.006856 2.718382 4.206237 9.438052 2.157383 34 H 3.968780 3.301610 3.915499 11.020850 2.200229 35 H 2.738796 5.326829 7.091065 9.249825 2.805836 36 H 4.026970 5.484567 6.791595 11.007375 2.764861 37 H 3.217818 6.406403 7.851373 10.085451 3.493748 38 H 3.786503 2.055907 4.156777 9.704288 1.936180 39 H 5.210821 3.594020 4.926229 11.438430 2.719753 40 H 7.578240 5.772064 5.174900 15.036621 4.716180 41 H 7.525478 5.220675 5.626741 13.909465 4.717079 42 H 6.379049 3.225955 2.153002 13.021761 3.915761 43 H 3.357013 7.311805 8.652292 7.729779 5.766780 44 H 7.255080 2.101720 2.149503 12.309368 4.911040 45 H 4.091173 8.448573 10.111774 5.636387 7.096130 46 H 2.459725 5.889007 8.046367 5.656262 4.778686 47 H 5.841214 9.893423 11.741485 3.485127 8.892304 48 H 4.856244 7.842288 10.040172 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401294 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798659 2.529243 3.432122 6.006217 5.384727 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789943 5.175276 6.508502 24 C 4.935917 5.541425 7.011358 5.306240 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175297 26 C 6.157346 6.691171 8.309992 6.564058 4.720326 27 C 5.214336 5.781948 7.010280 5.352263 4.120683 28 C 7.350058 7.825175 9.412485 7.635519 5.970012 29 C 6.577114 7.061034 8.282995 6.617997 5.506422 30 C 7.530211 7.986240 9.400734 7.658892 6.298234 31 C 8.913865 9.322451 10.708513 8.970384 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720569 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225057 2.442234 2.695896 3.756334 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596004 5.740928 3.423491 5.335045 6.995179 42 H 4.941354 2.862580 3.749759 6.234462 5.516272 43 H 4.949679 5.347212 7.150619 5.826812 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035142 45 H 6.334888 6.869322 8.579243 6.860122 4.840875 46 H 4.563485 5.166465 6.154536 4.605494 3.714921 47 H 8.289805 8.737342 10.402411 8.606061 6.867345 48 H 7.047265 7.494732 8.532611 6.957126 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394970 4.195766 6.844022 4.125528 4.816352 22 C 6.639133 7.242887 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527837 4.169419 7.365614 5.127898 4.803186 26 C 9.115112 9.104220 2.508727 10.477584 10.471188 27 C 8.082050 7.508621 2.482249 9.381046 8.882704 28 C 10.308605 10.096287 3.779178 11.663066 11.475354 29 C 9.404220 8.678848 3.761689 10.685200 10.040843 30 C 10.438474 9.906801 4.267105 11.757770 11.281191 31 C 11.791807 11.131908 5.705547 13.095931 12.495375 32 H 2.764046 3.830453 4.316202 3.979249 4.793519 33 H 4.121998 4.472102 3.631371 5.449171 5.724151 34 H 2.942715 4.213793 4.647519 4.232424 5.214411 35 H 4.574244 3.785099 4.058064 5.594653 4.950631 36 H 3.412984 2.945401 5.332019 4.188504 3.798595 37 H 4.592681 4.580767 4.295306 5.549308 5.534434 38 H 3.968441 2.870967 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325100 4.699119 7.065762 3.989990 5.210865 43 H 7.553113 8.277428 2.212196 8.898660 9.537213 44 H 5.402691 4.690327 8.109740 5.874962 5.208095 45 H 9.241008 9.497511 2.735847 10.605863 10.838473 46 H 7.309095 6.540163 2.667728 8.563891 7.903983 47 H 11.246880 11.131135 4.656919 12.609908 12.508636 48 H 9.742270 8.761499 4.632127 10.968190 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762547 8.816469 0.000000 24 C 7.899840 2.538231 9.763687 0.000000 25 C 2.088677 7.687379 5.226499 8.133897 0.000000 26 C 8.985720 3.027863 11.067653 1.400670 9.300723 27 C 8.054600 3.765410 9.706142 1.400365 7.938720 28 C 10.055043 4.409332 12.168896 2.421337 10.166402 29 C 9.230012 4.947534 10.940312 2.420661 8.932918 30 C 10.165346 5.206672 12.111586 2.792280 9.999229 31 C 11.424073 6.621078 13.388476 4.230740 11.113275 32 H 4.774785 4.233518 4.826065 5.696569 5.926727 33 H 3.249327 3.803009 6.104450 4.653468 3.886818 34 H 2.645641 4.415174 5.193471 5.933273 4.133565 35 H 6.317831 4.859049 5.719941 4.845701 6.504869 36 H 5.992173 5.799843 4.319985 6.366728 6.458008 37 H 6.879282 4.684976 5.937876 5.333982 7.534752 38 H 3.772076 5.613356 5.072848 5.600867 3.255331 39 H 4.693304 7.213744 3.374146 7.351669 4.260217 40 H 4.572982 8.508075 2.162195 9.974881 5.821321 41 H 5.656982 9.384787 2.140186 9.782838 5.324190 42 H 1.081181 6.834399 4.883691 8.236846 3.149607 43 H 7.532328 1.079745 9.785387 2.942394 8.471193 44 H 3.132568 8.540013 5.760986 8.749206 1.080316 45 H 9.138164 2.733515 11.313529 2.160887 9.675649 46 H 7.405516 4.024588 8.792387 2.144887 7.173848 47 H 10.932691 5.075907 13.164979 3.406416 11.105834 48 H 9.554951 5.889509 11.091880 3.405840 9.030953 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523525 8.388893 33 H 5.760564 4.917438 6.853103 6.159270 7.024209 34 H 6.967850 6.392481 8.195946 7.711658 8.523421 35 H 6.165424 4.640041 7.103094 5.822150 6.956042 36 H 7.644268 6.331765 8.697791 7.564963 8.663208 37 H 6.465358 5.532890 7.557274 6.772923 7.691355 38 H 6.941326 5.232768 7.797640 6.318424 7.526717 39 H 8.742542 6.938316 9.626662 8.016560 9.304289 40 H 11.146382 10.215076 12.380332 11.546059 12.563439 41 H 11.163748 9.421689 12.094712 10.501222 11.793720 42 H 9.253002 8.554369 10.402840 9.785225 10.644393 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922143 8.409829 10.686362 9.293995 10.398769 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348080 3.339766 0.000000 34 H 9.900863 2.572271 1.783362 0.000000 35 H 8.204488 3.061781 4.242455 4.689392 0.000000 36 H 9.946374 2.508470 4.738244 4.531343 1.778360 37 H 9.003866 2.491294 4.902254 4.834512 1.775070 38 H 8.704707 4.038027 2.551193 3.500766 3.436631 39 H 10.460691 4.280403 4.511958 4.671559 3.440653 40 H 13.928093 4.518465 6.127564 4.698529 6.484038 41 H 12.944109 5.765785 6.580100 6.222928 5.499927 42 H 11.950328 4.682616 3.642107 2.538436 6.704341 43 H 6.624264 5.171127 4.619720 5.177146 5.921567 44 H 11.423816 6.866482 4.775616 5.185165 7.119676 45 H 4.588548 6.831617 5.976383 6.978681 6.622293 46 H 4.604824 5.577377 4.406046 5.887799 3.796976 47 H 2.671638 8.955057 7.753310 9.040002 8.118680 48 H 2.672689 8.057881 6.640580 8.249610 6.050731 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058454 4.609621 2.411441 0.000000 40 H 5.016279 6.225303 5.995518 4.955059 0.000000 41 H 4.446376 6.218221 4.747152 2.505785 4.295408 42 H 6.217107 6.996835 4.581955 5.353544 4.200160 43 H 6.845619 5.663559 6.590824 8.268687 9.346256 44 H 7.142182 8.295277 3.774002 4.624584 6.596612 45 H 7.947773 6.665670 7.467792 9.247821 11.186742 46 H 5.509420 4.938342 4.305923 5.913599 9.449601 47 H 9.680452 8.464399 8.834299 10.687382 13.290139 48 H 7.817183 7.195473 6.406356 7.993919 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426379 7.483059 0.000000 44 H 5.531122 4.165461 9.327004 0.000000 45 H 11.601972 9.282995 2.275971 10.376380 0.000000 46 H 8.397908 7.972694 4.767849 7.614191 4.292868 47 H 13.148666 11.233798 4.712738 11.635848 2.464323 48 H 10.445787 10.201515 6.321599 9.276681 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187575225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1081. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000076 -0.000002935 -0.000001632 2 9 0.000000018 -0.000002319 -0.000001001 3 9 0.000000101 0.000001175 -0.000001154 4 8 0.000000014 0.000001364 0.000000488 5 7 -0.000000059 -0.000000993 0.000002485 6 7 -0.000000023 -0.000000180 -0.000001069 7 7 -0.000000268 0.000000247 0.000003243 8 7 -0.000000373 -0.000001296 0.000004063 9 7 -0.000000033 0.000002613 0.000001237 10 6 -0.000000009 0.000000037 -0.000000186 11 6 0.000000132 -0.000000448 -0.000001699 12 6 -0.000000119 -0.000001336 0.000001037 13 6 0.000000037 0.000000333 -0.000000322 14 6 0.000000203 0.000001021 -0.000002800 15 6 0.000000100 -0.000001047 -0.000001553 16 6 0.000000060 -0.000000862 -0.000000830 17 6 0.000000014 0.000001840 -0.000000253 18 6 0.000000073 -0.000001068 -0.000000914 19 6 0.000000061 -0.000000610 -0.000001079 20 6 0.000000078 0.000002136 -0.000000488 21 6 -0.000000318 -0.000001900 0.000002896 22 6 0.000000018 -0.000002664 -0.000001212 23 6 0.000000052 0.000000898 -0.000000929 24 6 0.000000055 -0.000000298 -0.000000441 25 6 -0.000000110 0.000000158 0.000004272 26 6 -0.000000034 -0.000001106 -0.000000548 27 6 0.000000003 0.000001256 0.000000095 28 6 0.000000024 -0.000000360 -0.000000113 29 6 -0.000000016 0.000002043 0.000000464 30 6 -0.000000022 0.000001203 0.000000434 31 6 0.000000032 0.000002010 0.000000856 32 1 0.000000106 -0.000001360 -0.000002220 33 1 -0.000000095 -0.000001333 0.000001428 34 1 -0.000000070 -0.000002466 0.000000589 35 1 0.000000166 0.000001906 -0.000002290 36 1 0.000000208 0.000001440 -0.000002994 37 1 0.000000259 0.000000665 -0.000003921 38 1 -0.000000065 0.000001470 0.000001541 39 1 0.000000034 0.000002768 0.000000074 40 1 0.000000059 -0.000001565 -0.000001410 41 1 0.000000082 0.000003296 -0.000000351 42 1 -0.000000187 -0.000003016 0.000002386 43 1 0.000000003 -0.000003572 -0.000001163 44 1 -0.000000312 0.000000984 0.000005153 45 1 0.000000031 -0.000002270 -0.000001018 46 1 0.000000009 0.000001872 0.000000125 47 1 0.000000006 -0.000000955 -0.000000197 48 1 0.000000000 0.000003224 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001477 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 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 36 DE= -2.27D-12 DEPred=-1.70D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00258 0.00313 0.00378 0.00577 0.00693 Eigenvalues --- 0.00873 0.00967 0.01249 0.01445 0.01492 Eigenvalues --- 0.01614 0.01816 0.01914 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02181 0.02188 0.02194 Eigenvalues --- 0.02202 0.02210 0.02214 0.02233 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02471 Eigenvalues --- 0.02508 0.02632 0.02784 0.03562 0.04008 Eigenvalues --- 0.04725 0.04899 0.05196 0.05540 0.05635 Eigenvalues --- 0.05650 0.05757 0.05950 0.06685 0.06827 Eigenvalues --- 0.07492 0.08224 0.08258 0.09272 0.12646 Eigenvalues --- 0.14637 0.15581 0.15923 0.15985 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16028 0.16078 0.16104 0.16289 0.17072 Eigenvalues --- 0.17683 0.19445 0.20920 0.22016 0.22274 Eigenvalues --- 0.22619 0.22957 0.23447 0.24048 0.24098 Eigenvalues --- 0.24381 0.24625 0.24898 0.25008 0.25090 Eigenvalues --- 0.25309 0.25666 0.25914 0.26365 0.27529 Eigenvalues --- 0.28551 0.28654 0.29367 0.30249 0.31608 Eigenvalues --- 0.32587 0.33126 0.33648 0.34058 0.34490 Eigenvalues --- 0.34560 0.34576 0.34671 0.34888 0.35203 Eigenvalues --- 0.35448 0.35479 0.35497 0.35563 0.35602 Eigenvalues --- 0.35640 0.35718 0.35935 0.36088 0.36267 Eigenvalues --- 0.36989 0.39903 0.40650 0.42007 0.42546 Eigenvalues --- 0.43046 0.44002 0.44769 0.45839 0.46389 Eigenvalues --- 0.46629 0.46695 0.47389 0.47510 0.47710 Eigenvalues --- 0.47982 0.48992 0.49607 0.50196 0.52446 Eigenvalues --- 0.52884 0.53824 0.55314 0.56708 0.61693 Eigenvalues --- 0.64233 0.65345 1.29610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.27761008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58181355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 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0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000026 0.000004 NO Predicted change in Energy=-1.862647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744521 -1.571555 2.611229 2 9 0 -3.549526 -0.897118 1.751083 3 9 0 -6.947286 -0.978542 -1.464778 4 8 0 -0.786407 0.288435 -1.238359 5 7 0 -2.180529 2.002266 0.773474 6 7 0 1.563257 -1.046927 0.241376 7 7 0 -1.974237 2.736719 -0.338714 8 7 0 -3.798894 3.473443 0.762217 9 7 0 8.678226 0.816119 -1.719466 10 6 0 -1.504053 -0.188470 -0.127702 11 6 0 -0.870760 -1.550150 0.279599 12 6 0 -1.369839 0.828215 1.031398 13 6 0 -2.977505 -0.400400 -0.488767 14 6 0 -0.778385 -2.495466 -0.920769 15 6 0 0.492174 -1.365260 0.895457 16 6 0 -3.933657 -0.749685 0.462339 17 6 0 -3.426569 -0.254433 -1.801819 18 6 0 2.659916 -0.941216 1.072566 19 6 0 -5.271455 -0.949383 0.170837 20 6 0 -4.760800 -0.446803 -2.148057 21 6 0 -3.278500 2.444671 1.407096 22 6 0 2.403269 -1.186801 2.393787 23 6 0 -5.659413 -0.790792 -1.151149 24 6 0 3.963373 -0.574833 0.487433 25 6 0 -2.968136 3.607880 -0.299712 26 6 0 5.148933 -0.668238 1.227431 27 6 0 4.018627 -0.123030 -0.836894 28 6 0 6.363557 -0.309427 0.665045 29 6 0 5.229474 0.236719 -1.409398 30 6 0 6.405823 0.145863 -0.657931 31 6 0 7.664672 0.517225 -1.246623 32 1 0 -1.528607 -1.982800 1.041226 33 1 0 -0.322149 1.130806 1.103930 34 1 0 -1.694230 0.405398 1.982313 35 1 0 -0.109020 -2.071971 -1.670107 36 1 0 -1.764321 -2.646640 -1.366298 37 1 0 -0.385591 -3.463921 -0.603871 38 1 0 -1.010267 1.228969 -1.350745 39 1 0 -2.700454 0.008082 -2.562255 40 1 0 -5.980414 -1.215607 0.944461 41 1 0 -5.107667 -0.334467 -3.168012 42 1 0 -3.645473 1.993842 2.318707 43 1 0 3.080934 -1.154929 3.233788 44 1 0 -3.090142 4.364752 -1.060858 45 1 0 5.128740 -1.036590 2.247584 46 1 0 3.098620 -0.057391 -1.405975 47 1 0 7.280470 -0.384639 1.238669 48 1 0 5.271296 0.588896 -2.434007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430977 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970459 3.352059 6.051195 2.988019 0.000000 6 N 2.561595 5.333123 8.680149 3.081189 4.857637 7 N 5.886853 4.478120 6.308915 2.866076 1.348681 8 N 7.036581 4.487967 5.889996 4.818885 2.187143 9 N 9.348774 12.825670 15.730299 9.491533 11.204206 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347736 2.385729 3.818254 12 C 3.567251 2.871542 6.372062 2.404901 1.449875 13 C 4.983479 2.364501 4.128681 2.416048 2.828643 14 C 3.955739 4.168060 6.375919 2.801969 5.006601 15 C 1.746457 4.157714 7.814462 2.987079 4.300982 16 C 5.213306 1.352832 3.584427 3.724949 3.277727 17 C 6.213518 3.612655 3.610177 2.753661 3.643822 18 C 2.536444 6.246559 9.936692 4.327766 5.673046 19 C 6.521854 2.337722 2.341901 4.861448 4.316158 20 C 7.363725 4.107707 2.351667 4.142936 4.603377 21 C 5.810741 3.370362 5.781526 4.225909 1.342661 22 C 1.716613 5.994393 10.117547 5.053992 5.814358 23 C 7.468297 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625242 11.091284 5.126792 6.668642 25 C 7.005994 4.983852 6.182740 4.081631 2.085677 26 C 4.704224 8.717212 12.396080 6.497970 7.814005 27 C 4.970669 8.035781 11.017141 4.839301 6.748311 28 C 6.078994 9.989698 13.496755 7.423097 8.851953 29 C 6.288887 9.399206 12.237378 6.018535 7.924028 30 C 6.759236 10.295636 13.424634 7.217021 8.900594 31 C 8.193565 11.693795 14.689936 8.454179 10.159435 32 H 2.793053 2.401399 6.053980 3.302404 4.046905 33 H 3.272994 3.866167 7.412156 2.532082 2.078995 34 H 3.201779 2.278627 6.433687 3.348216 2.061011 35 H 4.394177 4.992184 6.928176 2.493346 5.182822 36 H 4.823984 3.995728 5.445675 3.096344 5.134606 37 H 3.898086 4.705822 7.069236 3.826669 5.915917 38 H 5.159405 4.537557 6.335165 0.973319 2.545546 39 H 6.413115 4.488340 4.495939 2.344114 3.920992 40 H 6.937548 2.580948 2.606813 5.831342 4.982276 41 H 8.317339 5.190557 2.588443 4.773348 5.437257 42 H 5.663010 2.947721 5.835392 4.871898 2.129291 43 H 2.453565 6.799109 11.075777 6.086027 6.610901 44 H 7.964208 5.983755 6.602386 4.685623 3.126261 45 H 4.431681 8.693576 12.633899 6.992600 8.051898 46 H 4.896162 7.407428 10.088221 3.903988 6.071375 47 H 6.783164 10.854217 14.494496 8.465413 9.768532 48 H 7.114327 9.875734 12.356780 6.181879 8.235001 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611743 10.911926 12.996101 0.000000 10 C 3.206487 2.970240 4.412239 10.354792 0.000000 11 C 2.485786 4.469588 5.834670 10.038856 1.555997 12 C 3.569782 2.425880 3.601388 10.417822 1.547634 13 C 4.644311 3.297056 4.152866 11.783488 1.531777 14 C 2.988668 5.398575 6.898100 10.051468 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509378 4.078728 4.235905 12.894635 2.562437 17 C 5.449868 3.632758 4.539820 12.152322 2.550115 18 C 1.380113 6.082293 7.829544 6.863215 4.398399 19 C 6.835772 4.971784 4.698888 14.187453 3.855052 20 C 6.786990 4.601464 4.976273 13.505039 3.841220 21 C 6.082168 2.198692 1.321003 12.465587 3.526712 22 C 2.314747 6.482524 7.927591 7.765670 4.756231 23 C 7.360142 5.165647 5.030527 14.438595 4.321718 24 C 2.458449 6.848657 8.758814 5.388413 5.515470 25 C 6.518706 1.322224 1.354964 12.060156 4.072517 26 C 3.738019 8.048981 9.870843 4.831503 6.806526 27 C 2.836388 6.658886 8.752451 4.834542 5.568414 28 C 4.875067 8.933383 10.844121 3.508624 7.908373 29 C 4.220658 7.699988 9.833805 3.510803 6.867599 30 C 5.067736 8.777233 10.827088 2.596135 7.934674 31 C 6.472092 9.932724 12.007831 1.157675 9.263666 32 H 3.327948 4.937274 5.916302 10.937769 2.141638 33 H 3.006871 2.718377 4.206242 9.438079 2.157383 34 H 3.968795 3.301610 3.915500 11.020876 2.200229 35 H 2.738794 5.326832 7.091050 9.249821 2.805835 36 H 4.026968 5.484573 6.791574 11.007371 2.764862 37 H 3.217812 6.406406 7.851359 10.085439 3.493748 38 H 3.786499 2.055907 4.156767 9.704292 1.936180 39 H 5.210818 3.594020 4.926196 11.438425 2.719753 40 H 7.578242 5.772078 5.174885 15.036627 4.716180 41 H 7.525474 5.220679 5.626701 13.909456 4.717079 42 H 6.379064 3.225955 2.153002 13.021806 3.915748 43 H 3.357013 7.311802 8.652313 7.729776 5.766781 44 H 7.255081 2.101720 2.149503 12.309388 4.911037 45 H 4.091167 8.448614 10.111843 5.636388 7.096142 46 H 2.459733 5.888970 8.046337 5.656262 4.778678 47 H 5.841211 9.893463 11.741555 3.485127 8.892317 48 H 4.856248 7.842266 10.040160 3.488462 7.199215 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862186 4.489376 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401308 5.874586 4.267434 2.215917 19 C 4.442844 4.372988 2.449217 4.875413 5.823868 20 C 4.716280 4.820085 2.436296 4.643585 6.140054 21 C 4.798651 2.529242 3.432102 6.006204 5.384731 22 C 3.914215 4.489179 6.154695 4.777217 2.434979 23 C 5.055181 5.077906 2.789944 5.175270 6.508504 24 C 4.935917 5.541443 7.011360 5.306235 3.583362 25 C 5.598201 3.471735 4.012746 6.513950 6.175296 26 C 6.157343 6.691203 8.309998 6.564041 4.720324 27 C 5.214340 5.781950 7.010278 5.352272 4.120686 28 C 7.350055 7.825207 9.412491 7.635504 5.970010 29 C 6.577117 7.061040 8.282994 6.618004 5.506424 30 C 7.530211 7.986260 9.400737 7.658887 6.298234 31 C 8.913865 9.322472 10.708516 8.970379 7.718613 32 H 1.095456 2.815511 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178206 2.633804 34 H 2.720571 1.090066 2.898679 4.204958 3.016098 35 H 2.157289 4.159191 3.523907 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724488 38 H 3.225056 2.442233 2.695900 3.756337 3.746034 39 H 3.721827 3.918864 2.131424 3.557608 4.902520 40 H 5.163576 5.044023 3.425809 5.672585 6.474503 41 H 5.596006 5.740926 3.423491 5.335045 6.995179 42 H 4.941344 2.862580 3.749732 6.234444 5.516278 43 H 4.949679 5.347220 7.150623 5.826811 3.494812 44 H 6.458215 4.454668 4.800692 7.240610 7.035139 45 H 6.334881 6.869362 8.579252 6.860095 4.840870 46 H 4.563493 5.166450 6.154528 4.605519 3.714925 47 H 8.289801 8.737381 10.402420 8.606040 6.867342 48 H 7.047271 7.494730 8.532607 6.957142 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394953 4.195739 6.844043 4.125507 4.816321 22 C 6.639141 7.242888 1.368139 7.993701 8.514683 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743034 1.474997 9.247841 9.114460 25 C 4.527838 4.169406 7.365622 5.127898 4.803173 26 C 9.115122 9.104221 2.508726 10.477591 10.471188 27 C 8.082050 7.508615 2.482249 9.381045 8.882698 28 C 10.308615 10.096287 3.779178 11.663073 11.475353 29 C 9.404221 8.678843 3.761689 10.685199 10.040836 30 C 10.438479 9.906798 4.267104 11.757773 11.281187 31 C 11.791813 11.131906 5.705547 13.095934 12.495370 32 H 2.764046 3.830459 4.316202 3.979251 4.793525 33 H 4.121999 4.472101 3.631387 5.449172 5.724150 34 H 2.942715 4.213791 4.647537 4.232424 5.214409 35 H 4.574234 3.785093 4.058062 5.594641 4.950623 36 H 3.412971 2.945404 5.332016 4.188491 3.798594 37 H 4.592674 4.580768 4.295299 5.549301 5.534434 38 H 3.968445 2.870970 4.904323 5.021768 4.184545 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325071 4.699085 7.065789 3.989954 5.210824 43 H 7.553122 8.277429 2.212196 8.898669 9.537216 44 H 5.402694 4.690317 8.109745 5.874966 5.208086 45 H 9.241020 9.497513 2.735846 10.605872 10.838474 46 H 7.309089 6.540154 2.667728 8.563885 7.903974 47 H 11.246893 11.131138 4.656919 12.609918 12.508636 48 H 9.742268 8.761491 4.632127 10.968186 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814957 0.000000 23 C 4.762519 8.816474 0.000000 24 C 7.899867 2.538230 9.763687 0.000000 25 C 2.088677 7.687385 5.226493 8.133910 0.000000 26 C 8.985772 3.027865 11.067656 1.400670 9.300761 27 C 8.054603 3.765407 9.706138 1.400365 7.938709 28 C 10.055096 4.409333 12.168898 2.421337 10.166442 29 C 9.230022 4.947531 10.940308 2.420661 8.932913 30 C 10.165380 5.206670 12.111585 2.792280 9.999249 31 C 11.424109 6.621076 13.388475 4.230740 11.113298 32 H 4.774776 4.233518 4.826070 5.696568 5.926724 33 H 3.249333 3.803016 6.104450 4.653490 3.886818 34 H 2.645642 4.415190 5.193470 5.933295 4.133566 35 H 6.317819 4.859048 5.719930 4.845697 6.504862 36 H 5.992153 5.799842 4.319977 6.366724 6.458002 37 H 6.879271 4.684973 5.937872 5.333972 7.534747 38 H 3.772068 5.613349 5.072853 5.600865 3.255324 39 H 4.693277 7.213742 3.374146 7.351664 4.260199 40 H 4.572966 8.508085 2.162195 9.974886 5.821324 41 H 5.656949 9.384787 2.140186 9.782833 5.324174 42 H 1.081181 6.834428 4.883651 8.236880 3.149607 43 H 7.532352 1.079745 9.785394 2.942392 8.471199 44 H 3.132568 8.540015 5.760984 8.749216 1.080316 45 H 9.138232 2.733520 11.313533 2.160886 9.675702 46 H 7.405494 4.024583 8.792380 2.144887 7.173810 47 H 10.932759 5.075909 13.164983 3.406416 11.105888 48 H 9.554945 5.889505 11.091874 3.405840 9.030931 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808251 6.144744 8.076381 7.523528 8.388892 33 H 5.760603 4.917442 6.853142 6.159279 7.024234 34 H 6.967885 6.392488 8.195981 7.711669 8.523444 35 H 6.165409 4.640053 7.103080 5.822159 6.956038 36 H 7.644252 6.331775 8.697777 7.564971 8.663204 37 H 6.465329 5.532901 7.557247 6.772929 7.691344 38 H 6.941335 5.232754 7.797650 6.318415 7.526718 39 H 8.742540 6.938307 9.626659 8.016552 9.304284 40 H 11.146392 10.215076 12.380342 11.546060 12.563444 41 H 11.163744 9.421681 12.094707 10.501212 11.793713 42 H 9.253061 8.554379 10.402900 9.785241 10.644433 43 H 2.922149 4.302852 4.253108 5.302083 5.281328 44 H 9.922178 8.409812 10.686398 9.293984 10.398784 45 H 1.084805 3.403079 2.134940 3.873627 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348107 3.339762 0.000000 34 H 9.900888 2.572268 1.783362 0.000000 35 H 8.204484 3.061781 4.242462 4.689394 0.000000 36 H 9.946370 2.508469 4.738247 4.531340 1.778360 37 H 9.003854 2.491295 4.902257 4.834513 1.775070 38 H 8.704710 4.038027 2.551190 3.500765 3.436633 39 H 10.460685 4.280410 4.511957 4.671557 3.440651 40 H 13.928098 4.518466 6.127565 4.698528 6.484026 41 H 12.944101 5.765792 6.580099 6.222926 5.499920 42 H 11.950371 4.682602 3.642115 2.538438 6.704325 43 H 6.624261 5.171128 4.619724 5.177162 5.921567 44 H 11.423834 6.866481 4.775615 5.185166 7.119668 45 H 4.588548 6.831609 5.976432 6.978726 6.622269 46 H 4.604824 5.577384 4.406029 5.887791 3.797005 47 H 2.671638 8.955051 7.753357 9.040045 8.118660 48 H 2.672689 8.057887 6.640579 8.249613 6.050749 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792834 0.000000 39 H 3.058464 4.609626 2.411442 0.000000 40 H 5.016263 6.225294 5.995522 4.955059 0.000000 41 H 4.446379 6.218223 4.747155 2.505785 4.295408 42 H 6.217079 6.996819 4.581945 5.353513 4.200128 43 H 6.845618 5.663557 6.590815 8.268685 9.346268 44 H 7.142178 8.295273 3.773996 4.624567 6.596619 45 H 7.947748 6.665627 7.467807 9.247819 11.186755 46 H 5.509444 4.938374 4.305894 5.913588 9.449596 47 H 9.680432 8.464363 8.834315 10.687380 13.290151 48 H 7.817199 7.195492 6.406339 7.993909 11.885759 41 42 43 44 45 41 H 0.000000 42 H 6.137029 0.000000 43 H 10.426380 7.483093 0.000000 44 H 5.531109 4.165461 9.327006 0.000000 45 H 11.601969 9.283070 2.275986 10.376430 0.000000 46 H 8.397898 7.972679 4.767841 7.614146 4.292868 47 H 13.148662 11.233873 4.712743 11.635899 2.464324 48 H 10.445776 10.201517 6.321591 9.276652 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187786007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2849 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000023 -0.000003055 -0.000001684 2 9 -0.000000005 -0.000002324 -0.000000985 3 9 0.000000085 0.000001178 -0.000001155 4 8 -0.000000009 0.000001354 0.000000472 5 7 -0.000000269 -0.000001127 0.000002332 6 7 0.000000121 -0.000000188 -0.000001061 7 7 -0.000000161 0.000000163 0.000003277 8 7 -0.000000165 -0.000001054 0.000004176 9 7 -0.000000033 0.000002646 0.000001232 10 6 0.000000003 -0.000000045 -0.000000093 11 6 0.000000022 -0.000000326 -0.000001722 12 6 -0.000000016 -0.000001323 0.000001078 13 6 0.000000001 0.000000368 -0.000000477 14 6 0.000000199 0.000000970 -0.000002825 15 6 0.000000135 -0.000001047 -0.000001445 16 6 0.000000060 -0.000000840 -0.000000803 17 6 0.000000064 0.000001833 -0.000000202 18 6 -0.000000005 -0.000001088 -0.000000961 19 6 0.000000047 -0.000000611 -0.000001096 20 6 0.000000077 0.000002142 -0.000000477 21 6 -0.000000123 -0.000001919 0.000002880 22 6 0.000000074 -0.000002645 -0.000001215 23 6 0.000000085 0.000000904 -0.000000899 24 6 -0.000000015 -0.000000270 -0.000000493 25 6 -0.000000442 0.000000062 0.000004296 26 6 0.000000028 -0.000001079 -0.000000558 27 6 -0.000000018 0.000001229 0.000000060 28 6 -0.000000024 -0.000000308 -0.000000069 29 6 0.000000015 0.000001965 0.000000531 30 6 0.000000025 0.000001246 0.000000359 31 6 -0.000000021 0.000001959 0.000000905 32 1 0.000000132 -0.000001340 -0.000002228 33 1 -0.000000125 -0.000001317 0.000001449 34 1 -0.000000090 -0.000002482 0.000000548 35 1 0.000000186 0.000001928 -0.000002288 36 1 0.000000226 0.000001444 -0.000002972 37 1 0.000000272 0.000000657 -0.000003926 38 1 -0.000000089 0.000001496 0.000001526 39 1 0.000000056 0.000002756 0.000000085 40 1 0.000000067 -0.000001561 -0.000001404 41 1 0.000000070 0.000003298 -0.000000368 42 1 -0.000000214 -0.000002967 0.000002352 43 1 0.000000000 -0.000003546 -0.000001162 44 1 -0.000000298 0.000001000 0.000005150 45 1 0.000000023 -0.000002227 -0.000000982 46 1 0.000000030 0.000001812 0.000000118 47 1 0.000000004 -0.000000904 -0.000000178 48 1 -0.000000007 0.000003184 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005150 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 Search for a local minimum. Step number 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 37 DE= -1.09D-11 DEPred=-1.86D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00191 0.00291 0.00393 0.00601 0.00709 Eigenvalues --- 0.00895 0.00980 0.01284 0.01443 0.01498 Eigenvalues --- 0.01636 0.01815 0.01918 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02194 Eigenvalues --- 0.02202 0.02210 0.02215 0.02236 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02300 0.02474 Eigenvalues --- 0.02509 0.02667 0.02787 0.03585 0.04019 Eigenvalues --- 0.04721 0.04898 0.05187 0.05540 0.05634 Eigenvalues --- 0.05650 0.05756 0.05945 0.06773 0.06964 Eigenvalues --- 0.07503 0.08219 0.08298 0.09280 0.12657 Eigenvalues --- 0.14633 0.15614 0.15922 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16019 0.16076 0.16127 0.16279 0.17089 Eigenvalues --- 0.17658 0.19498 0.20922 0.22012 0.22286 Eigenvalues --- 0.22622 0.22985 0.23464 0.24045 0.24105 Eigenvalues --- 0.24345 0.24599 0.24901 0.25006 0.25128 Eigenvalues --- 0.25316 0.25651 0.25952 0.26370 0.27570 Eigenvalues --- 0.28589 0.28693 0.29385 0.30371 0.31601 Eigenvalues --- 0.32496 0.33025 0.33693 0.34084 0.34489 Eigenvalues --- 0.34557 0.34576 0.34675 0.34877 0.35215 Eigenvalues --- 0.35460 0.35481 0.35499 0.35565 0.35601 Eigenvalues --- 0.35641 0.35720 0.35932 0.36095 0.36251 Eigenvalues --- 0.37066 0.39924 0.40659 0.42010 0.42557 Eigenvalues --- 0.43057 0.44046 0.44859 0.45847 0.46367 Eigenvalues --- 0.46643 0.46763 0.47418 0.47516 0.47699 Eigenvalues --- 0.47982 0.49296 0.49633 0.50363 0.52420 Eigenvalues --- 0.52886 0.53816 0.55310 0.56677 0.61655 Eigenvalues --- 0.63872 0.65448 1.29637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.83697388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49097 0.50903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 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0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 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-0.00000 -0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 0.00000 -0.00000 0.00000 -0.00000 -3.12532 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D89 -2.95267 -0.00000 -0.00002 0.00000 -0.00002 -2.95269 D90 0.18928 -0.00000 -0.00002 0.00000 -0.00002 0.18926 D91 0.19869 -0.00000 -0.00002 0.00000 -0.00002 0.19867 D92 -2.94254 -0.00000 -0.00002 0.00000 -0.00002 -2.94256 D93 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02370 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11825 -0.00000 -0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 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 0.000013 0.000004 NO Predicted change in Energy=-1.706176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571563 2.611224 2 9 0 -3.549525 -0.897117 1.751082 3 9 0 -6.947289 -0.978538 -1.464776 4 8 0 -0.786408 0.288433 -1.238363 5 7 0 -2.180525 2.002263 0.773475 6 7 0 1.563256 -1.046930 0.241373 7 7 0 -1.974239 2.736714 -0.338716 8 7 0 -3.798880 3.473452 0.762235 9 7 0 8.678224 0.816126 -1.719461 10 6 0 -1.504053 -0.188472 -0.127705 11 6 0 -0.870761 -1.550154 0.279592 12 6 0 -1.369836 0.828210 1.031395 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778386 -2.495467 -0.920777 15 6 0 0.492172 -1.365265 0.895452 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426571 -0.254434 -1.801821 18 6 0 2.659914 -0.941220 1.072564 19 6 0 -5.271456 -0.949379 0.170838 20 6 0 -4.760802 -0.446803 -2.148057 21 6 0 -3.278486 2.444677 1.407108 22 6 0 2.403265 -1.186806 2.393784 23 6 0 -5.659415 -0.790789 -1.151148 24 6 0 3.963371 -0.574834 0.487434 25 6 0 -2.968132 3.607882 -0.299704 26 6 0 5.148928 -0.668215 1.227440 27 6 0 4.018629 -0.123050 -0.836900 28 6 0 6.363552 -0.309402 0.665055 29 6 0 5.229476 0.236700 -1.409404 30 6 0 6.405821 0.145866 -0.657929 31 6 0 7.664670 0.517230 -1.246619 32 1 0 -1.528608 -1.982804 1.041218 33 1 0 -0.322145 1.130800 1.103925 34 1 0 -1.694225 0.405393 1.982310 35 1 0 -0.109020 -2.071971 -1.670114 36 1 0 -1.764321 -2.646640 -1.366307 37 1 0 -0.385592 -3.463923 -0.603881 38 1 0 -1.010270 1.228967 -1.350750 39 1 0 -2.700456 0.008079 -2.562257 40 1 0 -5.980414 -1.215603 0.944462 41 1 0 -5.107670 -0.334466 -3.168012 42 1 0 -3.645453 1.993851 2.318724 43 1 0 3.080929 -1.154936 3.233787 44 1 0 -3.090141 4.364755 -1.060848 45 1 0 5.128732 -1.036550 2.247599 46 1 0 3.098624 -0.057429 -1.405988 47 1 0 7.280462 -0.384597 1.238686 48 1 0 5.271301 0.588860 -2.434018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970456 3.352056 6.051196 2.988020 0.000000 6 N 2.561594 5.333122 8.680149 3.081191 4.857634 7 N 5.886854 4.478114 6.308909 2.866076 1.348681 8 N 7.036576 4.487969 5.890014 4.818892 2.187143 9 N 9.348775 12.825666 15.730300 9.491532 11.204199 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567249 2.871541 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168065 6.375921 2.801968 5.006602 15 C 1.746457 4.157713 7.814461 2.987081 4.300980 16 C 5.213303 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643824 18 C 2.536444 6.246556 9.936691 4.327767 5.673041 19 C 6.521851 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603379 21 C 5.810735 3.370366 5.781543 4.225915 1.342661 22 C 1.716613 5.994389 10.117545 5.053993 5.814353 23 C 7.468294 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625239 11.091284 5.126793 6.668636 25 C 7.005992 4.983849 6.182744 4.081635 2.085677 26 C 4.704224 8.717206 12.396079 6.497967 7.813989 27 C 4.970669 8.035781 11.017143 4.839305 6.748316 28 C 6.078994 9.989692 13.496755 7.423095 8.851937 29 C 6.288888 9.399206 12.237380 6.018538 7.924032 30 C 6.759237 10.295633 13.424635 7.217021 8.900588 31 C 8.193566 11.693792 14.689937 8.454179 10.159428 32 H 2.793053 2.401401 6.053978 3.302404 4.046905 33 H 3.272994 3.866166 7.412156 2.532082 2.078995 34 H 3.201774 2.278626 6.433688 3.348216 2.061011 35 H 4.394177 4.992187 6.928180 2.493345 5.182821 36 H 4.823984 3.995734 5.445678 3.096342 5.134607 37 H 3.898087 4.705827 7.069239 3.826669 5.915917 38 H 5.159408 4.537555 6.335162 0.973319 2.545547 39 H 6.413114 4.488340 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437260 42 H 5.663001 2.947730 5.835417 4.871904 2.129291 43 H 2.453565 6.799104 11.075774 6.086028 6.610896 44 H 7.964207 5.983751 6.602387 4.685627 3.126261 45 H 4.431681 8.693568 12.633898 6.992596 8.051874 46 H 4.896163 7.407432 10.088224 3.903997 6.071392 47 H 6.783164 10.854209 14.494494 8.465409 9.768511 48 H 7.114328 9.875735 12.356783 6.181884 8.235012 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611743 10.911924 12.996088 0.000000 10 C 3.206487 2.970239 4.412245 10.354790 0.000000 11 C 2.485786 4.469587 5.834675 10.038855 1.555997 12 C 3.569778 2.425880 3.601389 10.417815 1.547634 13 C 4.644311 3.297051 4.152877 11.783488 1.531777 14 C 2.988668 5.398573 6.898109 10.051469 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509377 4.078722 4.235914 12.894633 2.562437 17 C 5.449869 3.632755 4.539838 12.152323 2.550115 18 C 1.380113 6.082293 7.829536 6.863216 4.398397 19 C 6.835772 4.971777 4.698900 14.187452 3.855052 20 C 6.786991 4.601460 4.976293 13.505040 3.841220 21 C 6.082164 2.198692 1.321003 12.465573 3.526718 22 C 2.314747 6.482524 7.927582 7.765671 4.756230 23 C 7.360142 5.165641 5.030544 14.438596 4.321718 24 C 2.458449 6.848656 8.758805 5.388413 5.515469 25 C 6.518706 1.322225 1.354964 12.060150 4.072520 26 C 3.738020 8.048969 9.870819 4.831504 6.806521 27 C 2.836386 6.658897 8.752457 4.834542 5.568416 28 C 4.875068 8.933372 10.844097 3.508624 7.908369 29 C 4.220656 7.699997 9.833808 3.510803 6.867601 30 C 5.067736 8.777232 10.827077 2.596135 7.934673 31 C 6.472092 9.932723 12.007819 1.157675 9.263664 32 H 3.327948 4.937273 5.916307 10.937769 2.141638 33 H 3.006866 2.718380 4.206239 9.438070 2.157383 34 H 3.968789 3.301610 3.915500 11.020868 2.200229 35 H 2.738795 5.326830 7.091057 9.249822 2.805835 36 H 4.026969 5.484570 6.791586 11.007371 2.764862 37 H 3.217812 6.406404 7.851367 10.085441 3.493748 38 H 3.786502 2.055907 4.156773 9.704293 1.936180 39 H 5.210819 3.594020 4.926215 11.438427 2.719753 40 H 7.578242 5.772070 5.174894 15.036625 4.716180 41 H 7.525475 5.220676 5.626724 13.909459 4.717079 42 H 6.379058 3.225955 2.153002 13.021789 3.915756 43 H 3.357013 7.311802 8.652301 7.729778 5.766780 44 H 7.255083 2.101720 2.149503 12.309385 4.911039 45 H 4.091170 8.448595 10.111809 5.636388 7.096136 46 H 2.459729 5.888994 8.046357 5.656262 4.778684 47 H 5.841213 9.893446 11.741523 3.485127 8.892312 48 H 4.856246 7.842284 10.040173 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401302 5.874585 4.267435 2.215917 19 C 4.442844 4.372988 2.449217 4.875417 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432113 6.006211 5.384729 22 C 3.914215 4.489175 6.154693 4.777218 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508503 24 C 4.935917 5.541437 7.011360 5.306236 3.583362 25 C 5.598203 3.471736 4.012749 6.513954 6.175297 26 C 6.157344 6.691189 8.309995 6.564049 4.720325 27 C 5.214338 5.781953 7.010279 5.352266 4.120684 28 C 7.350056 7.825193 9.412489 7.635510 5.970011 29 C 6.577115 7.061041 8.282995 6.617998 5.506423 30 C 7.530211 7.986254 9.400736 7.658888 6.298234 31 C 8.913865 9.322465 10.708515 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756336 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163577 5.044023 3.425809 5.672590 6.474502 41 H 5.596005 5.740927 3.423491 5.335044 6.995179 42 H 4.941350 2.862580 3.749747 6.234454 5.516276 43 H 4.949679 5.347215 7.150621 5.826812 3.494812 44 H 6.458217 4.454669 4.800694 7.240613 7.035141 45 H 6.334885 6.869343 8.579248 6.860109 4.840872 46 H 4.563489 5.166462 6.154533 4.605504 3.714923 47 H 8.289803 8.737364 10.402416 8.606050 6.867343 48 H 7.047268 7.494736 8.532610 6.957132 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394963 4.195754 6.844034 4.125520 4.816339 22 C 6.639138 7.242887 1.368139 7.993697 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527838 4.169413 7.365619 5.127898 4.803181 26 C 9.115118 9.104220 2.508726 10.477588 10.471187 27 C 8.082051 7.508618 2.482249 9.381046 8.882700 28 C 10.308611 10.096287 3.779178 11.663071 11.475353 29 C 9.404221 8.678845 3.761689 10.685200 10.040839 30 C 10.438478 9.906799 4.267104 11.757772 11.281189 31 C 11.791811 11.131907 5.705547 13.095934 12.495372 32 H 2.764046 3.830457 4.316202 3.979250 4.793523 33 H 4.121999 4.472102 3.631381 5.449172 5.724151 34 H 2.942715 4.213792 4.647530 4.232424 5.214410 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412976 2.945403 5.332017 4.188496 3.798594 37 H 4.592678 4.580768 4.295301 5.549304 5.534434 38 H 3.968443 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325088 4.699104 7.065777 3.989975 5.210847 43 H 7.553118 8.277428 2.212196 8.898665 9.537214 44 H 5.402692 4.690323 8.109744 5.874964 5.208091 45 H 9.241015 9.497511 2.735847 10.605868 10.838473 46 H 7.309093 6.540158 2.667728 8.563889 7.903978 47 H 11.246888 11.131136 4.656919 12.609914 12.508635 48 H 9.742270 8.761495 4.632127 10.968189 10.089473 21 22 23 24 25 21 C 0.000000 22 C 6.814946 0.000000 23 C 4.762535 8.816472 0.000000 24 C 7.899856 2.538230 9.763687 0.000000 25 C 2.088677 7.687381 5.226497 8.133906 0.000000 26 C 8.985748 3.027864 11.067654 1.400670 9.300744 27 C 8.054606 3.765408 9.706140 1.400365 7.938720 28 C 10.055072 4.409333 12.168897 2.421337 10.166425 29 C 9.230022 4.947532 10.940309 2.420661 8.932921 30 C 10.165368 5.206671 12.111586 2.792280 9.999244 31 C 11.424096 6.621077 13.388475 4.230740 11.113292 32 H 4.774781 4.233518 4.826068 5.696568 5.926725 33 H 3.249329 3.803012 6.104450 4.653482 3.886818 34 H 2.645641 4.415182 5.193471 5.933287 4.133565 35 H 6.317825 4.859049 5.719933 4.845699 6.504865 36 H 5.992164 5.799843 4.319980 6.366725 6.458006 37 H 6.879277 4.684974 5.937874 5.333974 7.534750 38 H 3.772073 5.613352 5.072850 5.600867 3.255328 39 H 4.693292 7.213742 3.374146 7.351666 4.260209 40 H 4.572976 8.508081 2.162195 9.974885 5.821323 41 H 5.656968 9.384787 2.140186 9.782834 5.324183 42 H 1.081181 6.834413 4.883674 8.236866 3.149607 43 H 7.532339 1.079745 9.785391 2.942393 8.471195 44 H 3.132568 8.540013 5.760986 8.749214 1.080316 45 H 9.138199 2.733518 11.313531 2.160887 9.675676 46 H 7.405509 4.024585 8.792383 2.144887 7.173835 47 H 10.932728 5.075908 13.164981 3.406416 11.105864 48 H 9.554954 5.889507 11.091877 3.405840 9.030949 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144742 8.076383 7.523526 8.388892 33 H 5.760586 4.917445 6.853126 6.159280 7.024226 34 H 6.967870 6.392488 8.195966 7.711668 8.523436 35 H 6.165417 4.640045 7.103087 5.822153 6.956039 36 H 7.644260 6.331768 8.697783 7.564966 8.663205 37 H 6.465341 5.532892 7.557258 6.772921 7.691346 38 H 6.941331 5.232764 7.797647 6.318422 7.526720 39 H 8.742540 6.938311 9.626660 8.016555 9.304286 40 H 11.146388 10.215077 12.380338 11.546060 12.563442 41 H 11.163745 9.421683 12.094708 10.501216 11.793715 42 H 9.253033 8.554378 10.402873 9.785237 10.644417 43 H 2.922147 4.302855 4.253107 5.302087 5.281330 44 H 9.922162 8.409825 10.686384 9.293996 10.398782 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348098 3.339763 0.000000 34 H 9.900880 2.572269 1.783362 0.000000 35 H 8.204484 3.061781 4.242459 4.689393 0.000000 36 H 9.946370 2.508469 4.738246 4.531341 1.778360 37 H 9.003856 2.491295 4.902255 4.834512 1.775070 38 H 8.704711 4.038027 2.551192 3.500765 3.436631 39 H 10.460687 4.280407 4.511957 4.671558 3.440650 40 H 13.928097 4.518466 6.127565 4.698529 6.484030 41 H 12.944104 5.765789 6.580099 6.222927 5.499921 42 H 11.950354 4.682610 3.642110 2.538437 6.704333 43 H 6.624263 5.171128 4.619720 5.177154 5.921568 44 H 11.423832 6.866482 4.775616 5.185165 7.119672 45 H 4.588548 6.831613 5.976409 6.978705 6.622282 46 H 4.604824 5.577380 4.406043 5.887799 3.796988 47 H 2.671638 8.955054 7.753336 9.040026 8.118669 48 H 2.672689 8.057884 6.640585 8.249616 6.050737 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058460 4.609624 2.411441 0.000000 40 H 5.016270 6.225299 5.995520 4.955059 0.000000 41 H 4.446377 6.218222 4.747153 2.505785 4.295408 42 H 6.217094 6.996828 4.581951 5.353530 4.200147 43 H 6.845619 5.663558 6.590818 8.268685 9.346263 44 H 7.142182 8.295275 3.774000 4.624576 6.596616 45 H 7.947760 6.665647 7.467799 9.247819 11.186750 46 H 5.509431 4.938354 4.305912 5.913593 9.449599 47 H 9.680441 8.464378 8.834308 10.687380 13.290146 48 H 7.817189 7.195477 6.406351 7.993914 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426379 7.483075 0.000000 44 H 5.531116 4.165461 9.327003 0.000000 45 H 11.601970 9.283033 2.275979 10.376406 0.000000 46 H 8.397901 7.972691 4.767845 7.614174 4.292868 47 H 13.148663 11.233838 4.712741 11.635876 2.464323 48 H 10.445780 10.201522 6.321595 9.276674 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186773583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3299 2880. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000078 -0.000003017 -0.000001721 2 9 -0.000000000 -0.000002313 -0.000001066 3 9 0.000000055 0.000001173 -0.000001167 4 8 -0.000000030 0.000001404 0.000000421 5 7 -0.000000163 -0.000001038 0.000002292 6 7 0.000000100 -0.000000196 -0.000001092 7 7 -0.000000214 0.000000190 0.000003479 8 7 -0.000000424 -0.000001092 0.000004052 9 7 -0.000000008 0.000002629 0.000001231 10 6 -0.000000026 0.000000018 -0.000000061 11 6 0.000000081 -0.000000394 -0.000001690 12 6 -0.000000124 -0.000001245 0.000001093 13 6 -0.000000043 0.000000294 -0.000000392 14 6 0.000000184 0.000000986 -0.000002805 15 6 -0.000000003 -0.000001034 -0.000001414 16 6 0.000000085 -0.000000840 -0.000000829 17 6 0.000000117 0.000001831 -0.000000162 18 6 0.000000083 -0.000001079 -0.000000834 19 6 0.000000121 -0.000000604 -0.000001061 20 6 0.000000060 0.000002139 -0.000000529 21 6 -0.000000020 -0.000002061 0.000002927 22 6 0.000000033 -0.000002627 -0.000001254 23 6 0.000000068 0.000000895 -0.000000853 24 6 -0.000000019 -0.000000303 -0.000000506 25 6 -0.000000197 0.000000079 0.000004207 26 6 0.000000059 -0.000001075 -0.000000561 27 6 0.000000055 0.000001268 0.000000035 28 6 0.000000031 -0.000000298 -0.000000230 29 6 0.000000084 0.000002008 0.000000573 30 6 0.000000050 0.000001236 0.000000393 31 6 -0.000000211 0.000001936 0.000000962 32 1 0.000000138 -0.000001348 -0.000002237 33 1 -0.000000147 -0.000001345 0.000001436 34 1 -0.000000059 -0.000002445 0.000000527 35 1 0.000000184 0.000001920 -0.000002301 36 1 0.000000216 0.000001441 -0.000002994 37 1 0.000000264 0.000000650 -0.000003925 38 1 -0.000000048 0.000001459 0.000001528 39 1 0.000000040 0.000002769 0.000000068 40 1 0.000000060 -0.000001562 -0.000001417 41 1 0.000000065 0.000003302 -0.000000387 42 1 -0.000000239 -0.000002991 0.000002394 43 1 0.000000005 -0.000003564 -0.000001175 44 1 -0.000000324 0.000001008 0.000005148 45 1 0.000000022 -0.000002282 -0.000000974 46 1 0.000000018 0.000001860 0.000000124 47 1 -0.000000034 -0.000000949 -0.000000194 48 1 -0.000000020 0.000003209 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000038 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 38 DE= 2.27D-11 DEPred=-1.71D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00256 0.00308 0.00376 0.00583 0.00710 Eigenvalues --- 0.00883 0.00973 0.01271 0.01442 0.01495 Eigenvalues --- 0.01629 0.01815 0.01915 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02183 0.02188 0.02194 Eigenvalues --- 0.02201 0.02210 0.02214 0.02235 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02299 0.02471 Eigenvalues --- 0.02508 0.02655 0.02785 0.03580 0.04009 Eigenvalues --- 0.04726 0.04898 0.05190 0.05538 0.05610 Eigenvalues --- 0.05650 0.05754 0.05942 0.06714 0.06885 Eigenvalues --- 0.07495 0.08228 0.08267 0.09273 0.12654 Eigenvalues --- 0.14630 0.15586 0.15923 0.15960 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16013 0.16075 0.16101 0.16282 0.17065 Eigenvalues --- 0.17695 0.19439 0.20918 0.22015 0.22282 Eigenvalues --- 0.22621 0.22932 0.23456 0.24046 0.24104 Eigenvalues --- 0.24379 0.24630 0.24890 0.25009 0.25076 Eigenvalues --- 0.25287 0.25687 0.25925 0.26362 0.27545 Eigenvalues --- 0.28557 0.28632 0.29369 0.30297 0.31600 Eigenvalues --- 0.32544 0.33027 0.33656 0.34056 0.34489 Eigenvalues --- 0.34565 0.34576 0.34679 0.34881 0.35207 Eigenvalues --- 0.35449 0.35479 0.35499 0.35564 0.35601 Eigenvalues --- 0.35635 0.35718 0.35930 0.36093 0.36261 Eigenvalues --- 0.36994 0.39929 0.40642 0.41993 0.42556 Eigenvalues --- 0.43046 0.44027 0.44771 0.45858 0.46439 Eigenvalues --- 0.46633 0.46726 0.47402 0.47519 0.47685 Eigenvalues --- 0.48008 0.49109 0.49599 0.50212 0.52484 Eigenvalues --- 0.52904 0.53819 0.55212 0.56692 0.61623 Eigenvalues --- 0.64137 0.65386 1.29628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.86345113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55664314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 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3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.286571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571560 2.611229 2 9 0 -3.549525 -0.897119 1.751084 3 9 0 -6.947287 -0.978541 -1.464775 4 8 0 -0.786408 0.288432 -1.238360 5 7 0 -2.180526 2.002266 0.773471 6 7 0 1.563256 -1.046928 0.241377 7 7 0 -1.974232 2.736719 -0.338716 8 7 0 -3.798890 3.473445 0.762213 9 7 0 8.678224 0.816126 -1.719465 10 6 0 -1.504053 -0.188471 -0.127702 11 6 0 -0.870761 -1.550151 0.279599 12 6 0 -1.369838 0.828214 1.031397 13 6 0 -2.977505 -0.400400 -0.488766 14 6 0 -0.778386 -2.495468 -0.920769 15 6 0 0.492173 -1.365261 0.895457 16 6 0 -3.933657 -0.749685 0.462340 17 6 0 -3.426571 -0.254433 -1.801818 18 6 0 2.659916 -0.941218 1.072566 19 6 0 -5.271455 -0.949382 0.170840 20 6 0 -4.760802 -0.446803 -2.148055 21 6 0 -3.278497 2.444673 1.407092 22 6 0 2.403269 -1.186805 2.393786 23 6 0 -5.659414 -0.790791 -1.151146 24 6 0 3.963372 -0.574834 0.487434 25 6 0 -2.968130 3.607880 -0.299716 26 6 0 5.148933 -0.668238 1.227432 27 6 0 4.018626 -0.123028 -0.836893 28 6 0 6.363556 -0.309425 0.665045 29 6 0 5.229473 0.236722 -1.409397 30 6 0 6.405821 0.145866 -0.657930 31 6 0 7.664670 0.517229 -1.246622 32 1 0 -1.528607 -1.982801 1.041226 33 1 0 -0.322148 1.130804 1.103929 34 1 0 -1.694230 0.405398 1.982312 35 1 0 -0.109021 -2.071972 -1.670107 36 1 0 -1.764322 -2.646642 -1.366298 37 1 0 -0.385591 -3.463922 -0.603872 38 1 0 -1.010266 1.228967 -1.350746 39 1 0 -2.700455 0.008081 -2.562254 40 1 0 -5.980414 -1.215607 0.944464 41 1 0 -5.107669 -0.334466 -3.168010 42 1 0 -3.645472 1.993844 2.318704 43 1 0 3.080934 -1.154935 3.233788 44 1 0 -3.090135 4.364753 -1.060861 45 1 0 5.128740 -1.036592 2.247584 46 1 0 3.098618 -0.057390 -1.405974 47 1 0 7.280470 -0.384638 1.238670 48 1 0 5.271294 0.588901 -2.434005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430977 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970462 3.352061 6.051195 2.988019 0.000000 6 N 2.561594 5.333122 8.680149 3.081190 4.857635 7 N 5.886855 4.478123 6.308918 2.866076 1.348681 8 N 7.036585 4.487970 5.889997 4.818884 2.187143 9 N 9.348774 12.825667 15.730298 9.491532 11.204200 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347736 2.385729 3.818254 12 C 3.567254 2.871543 6.372062 2.404901 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828643 14 C 3.955738 4.168061 6.375920 2.801968 5.006601 15 C 1.746457 4.157713 7.814462 2.987080 4.300982 16 C 5.213306 1.352832 3.584427 3.724949 3.277728 17 C 6.213519 3.612655 3.610177 2.753661 3.643821 18 C 2.536444 6.246558 9.936692 4.327767 5.673045 19 C 6.521854 2.337722 2.341901 4.861448 4.316159 20 C 7.363725 4.107707 2.351667 4.142936 4.603376 21 C 5.810745 3.370365 5.781525 4.225908 1.342661 22 C 1.716613 5.994392 10.117548 5.053993 5.814359 23 C 7.468297 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625241 11.091284 5.126793 6.668639 25 C 7.005997 4.983855 6.182743 4.081630 2.085677 26 C 4.704224 8.717211 12.396080 6.497970 7.814003 27 C 4.970669 8.035779 11.017141 4.839300 6.748306 28 C 6.078994 9.989697 13.496755 7.423097 8.851950 29 C 6.288887 9.399204 12.237378 6.018534 7.924023 30 C 6.759236 10.295634 13.424634 7.217021 8.900590 31 C 8.193565 11.693793 14.689936 8.454178 10.159429 32 H 2.793053 2.401398 6.053980 3.302404 4.046906 33 H 3.272997 3.866167 7.412156 2.532083 2.078995 34 H 3.201783 2.278626 6.433685 3.348216 2.061011 35 H 4.394176 4.992184 6.928178 2.493345 5.182820 36 H 4.823983 3.995729 5.445677 3.096343 5.134606 37 H 3.898084 4.705823 7.069238 3.826669 5.915917 38 H 5.159407 4.537557 6.335166 0.973319 2.545545 39 H 6.413116 4.488339 4.495939 2.344114 3.920990 40 H 6.937547 2.580948 2.606813 5.831342 4.982277 41 H 8.317340 5.190557 2.588443 4.773348 5.437256 42 H 5.663014 2.947722 5.835389 4.871897 2.129291 43 H 2.453565 6.799108 11.075777 6.086029 6.610903 44 H 7.964211 5.983759 6.602390 4.685622 3.126261 45 H 4.431681 8.693575 12.633899 6.992601 8.051896 46 H 4.896162 7.407427 10.088221 3.903987 6.071370 47 H 6.783164 10.854215 14.494496 8.465413 9.768529 48 H 7.114327 9.875731 12.356780 6.181877 8.234994 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911918 12.996093 0.000000 10 C 3.206487 2.970241 4.412239 10.354790 0.000000 11 C 2.485786 4.469588 5.834670 10.038856 1.555997 12 C 3.569781 2.425880 3.601388 10.417818 1.547634 13 C 4.644311 3.297058 4.152866 11.783487 1.531778 14 C 2.988668 5.398575 6.898101 10.051469 2.545149 15 C 1.294750 4.942932 6.468698 8.866097 2.533103 16 C 5.509377 4.078731 4.235907 12.894633 2.562437 17 C 5.449868 3.632760 4.539819 12.152322 2.550115 18 C 1.380113 6.082291 7.829543 6.863215 4.398399 19 C 6.835771 4.971787 4.698891 14.187452 3.855052 20 C 6.786991 4.601466 4.976272 13.505039 3.841220 21 C 6.082166 2.198692 1.321003 12.465580 3.526711 22 C 2.314747 6.482524 7.927593 7.765670 4.756232 23 C 7.360142 5.165650 5.030527 14.438595 4.321718 24 C 2.458449 6.848653 8.758811 5.388413 5.515470 25 C 6.518703 1.322224 1.354964 12.060147 4.072517 26 C 3.738019 8.048977 9.870840 4.831503 6.806525 27 C 2.836388 6.658880 8.752446 4.834541 5.568413 28 C 4.875067 8.933378 10.844116 3.508623 7.908373 29 C 4.220658 7.699981 9.833798 3.510802 6.867598 30 C 5.067736 8.777227 10.827082 2.596135 7.934673 31 C 6.472092 9.932716 12.007823 1.157675 9.263664 32 H 3.327948 4.937275 5.916304 10.937769 2.141638 33 H 3.006869 2.718376 4.206242 9.438075 2.157383 34 H 3.968794 3.301610 3.915500 11.020873 2.200229 35 H 2.738795 5.326831 7.091048 9.249822 2.805834 36 H 4.026969 5.484574 6.791575 11.007372 2.764862 37 H 3.217812 6.406406 7.851360 10.085440 3.493748 38 H 3.786498 2.055906 4.156765 9.704289 1.936181 39 H 5.210818 3.594021 4.926194 11.438425 2.719753 40 H 7.578241 5.772081 5.174888 15.036625 4.716179 41 H 7.525475 5.220681 5.626699 13.909457 4.717079 42 H 6.379063 3.225955 2.153002 13.021801 3.915747 43 H 3.357013 7.311803 8.652315 7.729776 5.766782 44 H 7.255078 2.101720 2.149503 12.309377 4.911038 45 H 4.091167 8.448611 10.111841 5.636388 7.096142 46 H 2.459733 5.888964 8.046331 5.656262 4.778676 47 H 5.841211 9.893458 11.741551 3.485126 8.892317 48 H 4.856248 7.842258 10.040151 3.488462 7.199213 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862187 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885262 18 C 3.669506 4.401307 5.874586 4.267434 2.215917 19 C 4.442844 4.372987 2.449217 4.875414 5.823867 20 C 4.716280 4.820085 2.436296 4.643586 6.140055 21 C 4.798652 2.529242 3.432101 6.006204 5.384731 22 C 3.914215 4.489181 6.154695 4.777217 2.434979 23 C 5.055181 5.077906 2.789944 5.175271 6.508504 24 C 4.935917 5.541441 7.011360 5.306236 3.583362 25 C 5.598201 3.471735 4.012747 6.513950 6.175296 26 C 6.157343 6.691201 8.309998 6.564041 4.720324 27 C 5.214340 5.781947 7.010277 5.352273 4.120685 28 C 7.350055 7.825204 9.412491 7.635504 5.970010 29 C 6.577117 7.061037 8.282993 6.618004 5.506424 30 C 7.530211 7.986257 9.400736 7.658888 6.298234 31 C 8.913865 9.322468 10.708514 8.970379 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178205 2.633804 34 H 2.720572 1.090066 2.898678 4.204958 3.016098 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695901 3.756337 3.746034 39 H 3.721827 3.918863 2.131424 3.557609 4.902521 40 H 5.163576 5.044023 3.425809 5.672586 6.474502 41 H 5.596007 5.740925 3.423492 5.335046 6.995180 42 H 4.941344 2.862580 3.749730 6.234444 5.516279 43 H 4.949679 5.347222 7.150624 5.826811 3.494812 44 H 6.458215 4.454668 4.800694 7.240610 7.035139 45 H 6.334881 6.869362 8.579252 6.860096 4.840870 46 H 4.563492 5.166447 6.154527 4.605519 3.714925 47 H 8.289801 8.737379 10.402420 8.606040 6.867342 48 H 7.047271 7.494726 8.532606 6.957143 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394954 4.195736 6.844042 4.125507 4.816319 22 C 6.639140 7.242889 1.368139 7.993700 8.514683 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114461 25 C 4.527841 4.169406 7.365620 5.127901 4.803174 26 C 9.115121 9.104221 2.508726 10.477591 10.471188 27 C 8.082049 7.508615 2.482249 9.381044 8.882698 28 C 10.308614 10.096287 3.779178 11.663073 11.475354 29 C 9.404219 8.678843 3.761689 10.685199 10.040837 30 C 10.438478 9.906798 4.267104 11.757772 11.281188 31 C 11.791811 11.131905 5.705547 13.095933 12.495370 32 H 2.764046 3.830459 4.316202 3.979251 4.793525 33 H 4.121999 4.472101 3.631386 5.449172 5.724150 34 H 2.942714 4.213790 4.647537 4.232423 5.214407 35 H 4.574234 3.785094 4.058062 5.594642 4.950624 36 H 3.412972 2.945405 5.332017 4.188492 3.798595 37 H 4.592675 4.580769 4.295299 5.549302 5.534435 38 H 3.968446 2.870971 4.904323 5.021769 4.184546 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325070 4.699082 7.065789 3.989953 5.210821 43 H 7.553121 8.277430 2.212196 8.898669 9.537217 44 H 5.402698 4.690318 8.109743 5.874970 5.208089 45 H 9.241020 9.497514 2.735846 10.605872 10.838474 46 H 7.309088 6.540154 2.667728 8.563884 7.903974 47 H 11.246892 11.131138 4.656918 12.609917 12.508636 48 H 9.742266 8.761491 4.632127 10.968185 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814959 0.000000 23 C 4.762518 8.816474 0.000000 24 C 7.899865 2.538230 9.763687 0.000000 25 C 2.088677 7.687385 5.226495 8.133906 0.000000 26 C 8.985770 3.027865 11.067656 1.400670 9.300757 27 C 8.054599 3.765407 9.706138 1.400365 7.938703 28 C 10.055092 4.409333 12.168898 2.421337 10.166436 29 C 9.230017 4.947531 10.940307 2.420661 8.932905 30 C 10.165375 5.206670 12.111585 2.792280 9.999241 31 C 11.424104 6.621076 13.388474 4.230739 11.113289 32 H 4.774777 4.233518 4.826069 5.696568 5.926725 33 H 3.249333 3.803017 6.104449 4.653487 3.886818 34 H 2.645642 4.415192 5.193468 5.933294 4.133566 35 H 6.317818 4.859048 5.719931 4.845698 6.504860 36 H 5.992154 5.799842 4.319979 6.366725 6.458003 37 H 6.879271 4.684971 5.937873 5.333972 7.534747 38 H 3.772066 5.613350 5.072854 5.600864 3.255323 39 H 4.693274 7.213743 3.374146 7.351665 4.260198 40 H 4.572967 8.508084 2.162195 9.974885 5.821328 41 H 5.656947 9.384788 2.140186 9.782834 5.324174 42 H 1.081181 6.834430 4.883648 8.236879 3.149607 43 H 7.532354 1.079745 9.785394 2.942393 8.471200 44 H 3.132568 8.540016 5.760988 8.749211 1.080316 45 H 9.138231 2.733520 11.313534 2.160887 9.675700 46 H 7.405489 4.024583 8.792380 2.144887 7.173803 47 H 10.932755 5.075909 13.164982 3.406415 11.105883 48 H 9.554938 5.889505 11.091873 3.405840 9.030922 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808251 6.144744 8.076381 7.523528 8.388892 33 H 5.760601 4.917438 6.853139 6.159275 7.024230 34 H 6.967885 6.392486 8.195980 7.711666 8.523442 35 H 6.165410 4.640054 7.103081 5.822160 6.956039 36 H 7.644253 6.331775 8.697777 7.564972 8.663205 37 H 6.465329 5.532902 7.557248 6.772930 7.691345 38 H 6.941334 5.232752 7.797648 6.318412 7.526716 39 H 8.742541 6.938308 9.626660 8.016553 9.304284 40 H 11.146391 10.215075 12.380340 11.546059 12.563443 41 H 11.163745 9.421682 12.094708 10.501213 11.793714 42 H 9.253060 8.554376 10.402898 9.785237 10.644429 43 H 2.922149 4.302852 4.253108 5.302083 5.281328 44 H 9.922173 8.409805 10.686392 9.293976 10.398776 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348102 3.339762 0.000000 34 H 9.900885 2.572270 1.783362 0.000000 35 H 8.204485 3.061781 4.242461 4.689395 0.000000 36 H 9.946370 2.508469 4.738247 4.531341 1.778360 37 H 9.003855 2.491295 4.902256 4.834514 1.775070 38 H 8.704707 4.038027 2.551190 3.500764 3.436632 39 H 10.460685 4.280410 4.511957 4.671556 3.440652 40 H 13.928097 4.518466 6.127565 4.698527 6.484026 41 H 12.944102 5.765792 6.580099 6.222924 5.499921 42 H 11.950366 4.682604 3.642115 2.538438 6.704325 43 H 6.624261 5.171128 4.619726 5.177164 5.921567 44 H 11.423825 6.866482 4.775615 5.185166 7.119667 45 H 4.588548 6.831609 5.976431 6.978727 6.622269 46 H 4.604824 5.577384 4.406025 5.887788 3.797006 47 H 2.671638 8.955051 7.753354 9.040044 8.118660 48 H 2.672688 8.057886 6.640574 8.249610 6.050750 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058465 4.609627 2.411443 0.000000 40 H 5.016265 6.225295 5.995523 4.955059 0.000000 41 H 4.446380 6.218225 4.747156 2.505785 4.295408 42 H 6.217079 6.996820 4.581944 5.353509 4.200127 43 H 6.845618 5.663555 6.590816 8.268686 9.346267 44 H 7.142179 8.295273 3.773995 4.624567 6.596624 45 H 7.947748 6.665627 7.467806 9.247820 11.186754 46 H 5.509445 4.938375 4.305891 5.913588 9.449595 47 H 9.680432 8.464363 8.834313 10.687381 13.290150 48 H 7.817200 7.195493 6.406335 7.993909 11.885757 41 42 43 44 45 41 H 0.000000 42 H 6.137025 0.000000 43 H 10.426381 7.483097 0.000000 44 H 5.531110 4.165461 9.327007 0.000000 45 H 11.601970 9.283071 2.275986 10.376427 0.000000 46 H 8.397899 7.972675 4.767841 7.614139 4.292868 47 H 13.148663 11.233871 4.712743 11.635892 2.464324 48 H 10.445777 10.201511 6.321591 9.276642 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187883602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000017 -0.000003004 -0.000001634 2 9 0.000000024 -0.000002329 -0.000000954 3 9 0.000000139 0.000001185 -0.000001137 4 8 0.000000035 0.000001336 0.000000472 5 7 -0.000000169 -0.000001164 0.000002417 6 7 0.000000105 -0.000000161 -0.000001063 7 7 -0.000000272 0.000000122 0.000003039 8 7 -0.000000054 -0.000001136 0.000004123 9 7 -0.000000039 0.000002629 0.000001238 10 6 0.000000057 -0.000000022 -0.000000150 11 6 0.000000069 -0.000000376 -0.000001726 12 6 -0.000000029 -0.000001391 0.000001066 13 6 0.000000077 0.000000387 -0.000000428 14 6 0.000000205 0.000000986 -0.000002816 15 6 0.000000161 -0.000001068 -0.000001487 16 6 -0.000000016 -0.000000858 -0.000000758 17 6 -0.000000016 0.000001828 -0.000000304 18 6 -0.000000014 -0.000001080 -0.000000996 19 6 0.000000026 -0.000000602 -0.000001117 20 6 0.000000072 0.000002128 -0.000000448 21 6 -0.000000307 -0.000001768 0.000002939 22 6 0.000000057 -0.000002647 -0.000001228 23 6 0.000000065 0.000000911 -0.000000948 24 6 -0.000000001 -0.000000273 -0.000000470 25 6 -0.000000441 0.000000181 0.000004414 26 6 -0.000000038 -0.000001049 -0.000000542 27 6 -0.000000039 0.000001181 0.000000095 28 6 -0.000000032 -0.000000314 0.000000069 29 6 -0.000000117 0.000001938 0.000000426 30 6 -0.000000043 0.000001210 0.000000415 31 6 0.000000194 0.000002045 0.000000798 32 1 0.000000104 -0.000001340 -0.000002210 33 1 -0.000000088 -0.000001315 0.000001438 34 1 -0.000000094 -0.000002491 0.000000582 35 1 0.000000180 0.000001925 -0.000002283 36 1 0.000000208 0.000001444 -0.000002987 37 1 0.000000261 0.000000660 -0.000003918 38 1 -0.000000114 0.000001505 0.000001542 39 1 0.000000057 0.000002755 0.000000081 40 1 0.000000065 -0.000001557 -0.000001409 41 1 0.000000084 0.000003291 -0.000000348 42 1 -0.000000174 -0.000002980 0.000002373 43 1 0.000000008 -0.000003555 -0.000001150 44 1 -0.000000283 0.000000955 0.000005163 45 1 0.000000020 -0.000002195 -0.000000983 46 1 0.000000042 0.000001778 0.000000104 47 1 0.000000030 -0.000000863 -0.000000162 48 1 0.000000019 0.000003156 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000116 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 39 DE= 1.18D-11 DEPred=-5.29D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00307 0.00426 0.00616 0.00705 Eigenvalues --- 0.00898 0.00997 0.01296 0.01458 0.01503 Eigenvalues --- 0.01656 0.01815 0.01923 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02195 Eigenvalues --- 0.02202 0.02211 0.02214 0.02237 0.02242 Eigenvalues --- 0.02257 0.02273 0.02281 0.02300 0.02480 Eigenvalues --- 0.02511 0.02715 0.02793 0.03624 0.04024 Eigenvalues --- 0.04739 0.04898 0.05187 0.05542 0.05649 Eigenvalues --- 0.05683 0.05771 0.05950 0.06828 0.06990 Eigenvalues --- 0.07540 0.08225 0.08316 0.09288 0.12664 Eigenvalues --- 0.14639 0.15626 0.15923 0.15975 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16017 0.16076 0.16158 0.16286 0.17136 Eigenvalues --- 0.17631 0.19568 0.21002 0.22015 0.22291 Eigenvalues --- 0.22624 0.23016 0.23470 0.24038 0.24109 Eigenvalues --- 0.24315 0.24592 0.24909 0.25004 0.25170 Eigenvalues --- 0.25402 0.25645 0.25997 0.26374 0.27639 Eigenvalues --- 0.28601 0.28725 0.29402 0.30456 0.31612 Eigenvalues --- 0.32450 0.33155 0.33698 0.34122 0.34490 Eigenvalues --- 0.34558 0.34577 0.34664 0.34879 0.35228 Eigenvalues --- 0.35467 0.35482 0.35509 0.35577 0.35601 Eigenvalues --- 0.35653 0.35733 0.35931 0.36102 0.36261 Eigenvalues --- 0.37156 0.39958 0.40671 0.42049 0.42568 Eigenvalues --- 0.43058 0.44063 0.44899 0.45879 0.46465 Eigenvalues --- 0.46660 0.46798 0.47419 0.47511 0.47692 Eigenvalues --- 0.47985 0.49578 0.49749 0.50495 0.52472 Eigenvalues --- 0.52895 0.53825 0.55345 0.56682 0.61656 Eigenvalues --- 0.64057 0.65572 1.29698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.80604002D-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: 0.17338 0.82662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.466744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571563 2.611225 2 9 0 -3.549525 -0.897118 1.751082 3 9 0 -6.947289 -0.978538 -1.464775 4 8 0 -0.786409 0.288433 -1.238362 5 7 0 -2.180525 2.002263 0.773474 6 7 0 1.563256 -1.046930 0.241374 7 7 0 -1.974237 2.736715 -0.338716 8 7 0 -3.798882 3.473450 0.762230 9 7 0 8.678224 0.816127 -1.719462 10 6 0 -1.504053 -0.188472 -0.127705 11 6 0 -0.870761 -1.550153 0.279593 12 6 0 -1.369836 0.828211 1.031395 13 6 0 -2.977506 -0.400400 -0.488768 14 6 0 -0.778386 -2.495467 -0.920776 15 6 0 0.492172 -1.365265 0.895453 16 6 0 -3.933657 -0.749684 0.462339 17 6 0 -3.426571 -0.254433 -1.801820 18 6 0 2.659914 -0.941220 1.072564 19 6 0 -5.271455 -0.949380 0.170839 20 6 0 -4.760803 -0.446802 -2.148056 21 6 0 -3.278488 2.444676 1.407105 22 6 0 2.403266 -1.186807 2.393785 23 6 0 -5.659415 -0.790790 -1.151147 24 6 0 3.963371 -0.574834 0.487434 25 6 0 -2.968131 3.607882 -0.299706 26 6 0 5.148929 -0.668219 1.227438 27 6 0 4.018628 -0.123047 -0.836899 28 6 0 6.363552 -0.309406 0.665053 29 6 0 5.229475 0.236703 -1.409402 30 6 0 6.405821 0.145867 -0.657929 31 6 0 7.664670 0.517230 -1.246620 32 1 0 -1.528608 -1.982804 1.041219 33 1 0 -0.322146 1.130801 1.103926 34 1 0 -1.694226 0.405394 1.982311 35 1 0 -0.109020 -2.071971 -1.670113 36 1 0 -1.764321 -2.646640 -1.366306 37 1 0 -0.385592 -3.463922 -0.603880 38 1 0 -1.010269 1.228967 -1.350749 39 1 0 -2.700456 0.008080 -2.562256 40 1 0 -5.980414 -1.215604 0.944463 41 1 0 -5.107671 -0.334465 -3.168011 42 1 0 -3.645457 1.993849 2.318719 43 1 0 3.080930 -1.154937 3.233787 44 1 0 -3.090139 4.364754 -1.060851 45 1 0 5.128734 -1.036557 2.247596 46 1 0 3.098623 -0.057423 -1.405986 47 1 0 7.280464 -0.384603 1.238683 48 1 0 5.271299 0.588867 -2.434016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970458 3.352057 6.051196 2.988020 0.000000 6 N 2.561594 5.333122 8.680149 3.081191 4.857634 7 N 5.886854 4.478117 6.308911 2.866076 1.348681 8 N 7.036578 4.487970 5.890010 4.818890 2.187143 9 N 9.348775 12.825666 15.730300 9.491532 11.204199 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567251 2.871541 6.372063 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828643 14 C 3.955739 4.168064 6.375921 2.801968 5.006601 15 C 1.746457 4.157713 7.814462 2.987081 4.300981 16 C 5.213303 1.352832 3.584427 3.724949 3.277726 17 C 6.213517 3.612655 3.610177 2.753661 3.643823 18 C 2.536444 6.246556 9.936691 4.327767 5.673042 19 C 6.521851 2.337722 2.341901 4.861448 4.316158 20 C 7.363723 4.107707 2.351667 4.142936 4.603378 21 C 5.810737 3.370366 5.781538 4.225913 1.342661 22 C 1.716613 5.994389 10.117545 5.053993 5.814354 23 C 7.468294 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625239 11.091284 5.126793 6.668636 25 C 7.005993 4.983851 6.182744 4.081633 2.085677 26 C 4.704224 8.717207 12.396080 6.497968 7.813991 27 C 4.970669 8.035781 11.017143 4.839305 6.748314 28 C 6.078994 9.989693 13.496755 7.423095 8.851939 29 C 6.288888 9.399205 12.237380 6.018537 7.924030 30 C 6.759236 10.295633 13.424635 7.217021 8.900588 31 C 8.193565 11.693791 14.689937 8.454179 10.159428 32 H 2.793053 2.401400 6.053979 3.302404 4.046906 33 H 3.272995 3.866166 7.412156 2.532082 2.078995 34 H 3.201776 2.278626 6.433687 3.348216 2.061011 35 H 4.394177 4.992186 6.928180 2.493345 5.182821 36 H 4.823984 3.995733 5.445678 3.096342 5.134607 37 H 3.898086 4.705827 7.069239 3.826668 5.915917 38 H 5.159408 4.537556 6.335163 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344114 3.920994 40 H 6.937545 2.580948 2.606813 5.831342 4.982275 41 H 8.317338 5.190557 2.588443 4.773348 5.437259 42 H 5.663004 2.947729 5.835410 4.871902 2.129291 43 H 2.453565 6.799104 11.075774 6.086029 6.610898 44 H 7.964208 5.983753 6.602388 4.685625 3.126261 45 H 4.431681 8.693569 12.633898 6.992597 8.051878 46 H 4.896163 7.407431 10.088223 3.903996 6.071388 47 H 6.783164 10.854210 14.494495 8.465410 9.768514 48 H 7.114328 9.875735 12.356783 6.181883 8.235009 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911922 12.996089 0.000000 10 C 3.206487 2.970239 4.412244 10.354790 0.000000 11 C 2.485787 4.469587 5.834674 10.038855 1.555997 12 C 3.569779 2.425880 3.601389 10.417815 1.547634 13 C 4.644311 3.297053 4.152875 11.783487 1.531777 14 C 2.988668 5.398573 6.898107 10.051468 2.545149 15 C 1.294750 4.942933 6.468698 8.866097 2.533103 16 C 5.509377 4.078724 4.235913 12.894633 2.562437 17 C 5.449869 3.632756 4.539833 12.152323 2.550115 18 C 1.380113 6.082292 7.829538 6.863215 4.398398 19 C 6.835772 4.971780 4.698898 14.187452 3.855052 20 C 6.786991 4.601461 4.976288 13.505040 3.841220 21 C 6.082165 2.198692 1.321003 12.465574 3.526716 22 C 2.314747 6.482524 7.927584 7.765670 4.756230 23 C 7.360142 5.165643 5.030540 14.438595 4.321718 24 C 2.458449 6.848655 8.758806 5.388413 5.515469 25 C 6.518705 1.322225 1.354964 12.060149 4.072519 26 C 3.738020 8.048970 9.870823 4.831503 6.806522 27 C 2.836386 6.658894 8.752455 4.834542 5.568416 28 C 4.875068 8.933373 10.844100 3.508624 7.908370 29 C 4.220656 7.699994 9.833806 3.510802 6.867600 30 C 5.067736 8.777230 10.827078 2.596135 7.934673 31 C 6.472092 9.932721 12.007819 1.157675 9.263664 32 H 3.327948 4.937273 5.916307 10.937769 2.141638 33 H 3.006867 2.718379 4.206240 9.438071 2.157383 34 H 3.968791 3.301610 3.915500 11.020869 2.200229 35 H 2.738795 5.326830 7.091055 9.249821 2.805835 36 H 4.026969 5.484571 6.791583 11.007371 2.764862 37 H 3.217812 6.406404 7.851366 10.085440 3.493748 38 H 3.786502 2.055906 4.156771 9.704292 1.936180 39 H 5.210819 3.594020 4.926209 11.438426 2.719753 40 H 7.578242 5.772073 5.174894 15.036625 4.716179 41 H 7.525475 5.220677 5.626717 13.909459 4.717079 42 H 6.379059 3.225955 2.153002 13.021791 3.915754 43 H 3.357013 7.311802 8.652304 7.729777 5.766780 44 H 7.255081 2.101720 2.149503 12.309382 4.911039 45 H 4.091169 8.448597 10.111815 5.636388 7.096138 46 H 2.459730 5.888988 8.046353 5.656262 4.778683 47 H 5.841212 9.893448 11.741528 3.485127 8.892312 48 H 4.856246 7.842279 10.040169 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798655 2.529242 3.432110 6.006210 5.384730 22 C 3.914215 4.489176 6.154693 4.777218 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508503 24 C 4.935917 5.541438 7.011360 5.306236 3.583362 25 C 5.598203 3.471735 4.012749 6.513953 6.175297 26 C 6.157344 6.691191 8.309996 6.564047 4.720325 27 C 5.214338 5.781952 7.010279 5.352267 4.120684 28 C 7.350056 7.825195 9.412489 7.635509 5.970011 29 C 6.577116 7.061040 8.282995 6.617999 5.506423 30 C 7.530211 7.986254 9.400736 7.658888 6.298234 31 C 8.913865 9.322466 10.708515 8.970379 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898679 4.204958 3.016095 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756336 3.746036 39 H 3.721826 3.918864 2.131424 3.557606 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596006 5.740927 3.423492 5.335045 6.995179 42 H 4.941348 2.862580 3.749743 6.234452 5.516277 43 H 4.949679 5.347217 7.150622 5.826812 3.494812 44 H 6.458217 4.454669 4.800694 7.240612 7.035140 45 H 6.334884 6.869346 8.579249 6.860107 4.840872 46 H 4.563489 5.166459 6.154532 4.605506 3.714923 47 H 8.289802 8.737367 10.402417 8.606048 6.867343 48 H 7.047268 7.494734 8.532609 6.957133 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394961 4.195750 6.844036 4.125517 4.816334 22 C 6.639138 7.242888 1.368139 7.993698 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743035 1.474997 9.247839 9.114461 25 C 4.527839 4.169411 7.365619 5.127899 4.803179 26 C 9.115119 9.104220 2.508726 10.477589 10.471188 27 C 8.082050 7.508617 2.482249 9.381046 8.882700 28 C 10.308611 10.096287 3.779178 11.663071 11.475354 29 C 9.404221 8.678845 3.761689 10.685200 10.040839 30 C 10.438478 9.906799 4.267104 11.757772 11.281189 31 C 11.791811 11.131907 5.705547 13.095933 12.495372 32 H 2.764046 3.830457 4.316202 3.979250 4.793523 33 H 4.121999 4.472102 3.631382 5.449172 5.724150 34 H 2.942715 4.213791 4.647531 4.232424 5.214409 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412976 2.945403 5.332017 4.188495 3.798595 37 H 4.592677 4.580768 4.295300 5.549304 5.534435 38 H 3.968443 2.870968 4.904325 5.021766 4.184544 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325083 4.699098 7.065780 3.989970 5.210841 43 H 7.553118 8.277428 2.212196 8.898666 9.537215 44 H 5.402694 4.690322 8.109743 5.874966 5.208091 45 H 9.241016 9.497512 2.735847 10.605869 10.838473 46 H 7.309092 6.540158 2.667728 8.563888 7.903977 47 H 11.246888 11.131136 4.656919 12.609914 12.508636 48 H 9.742269 8.761494 4.632127 10.968188 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814949 0.000000 23 C 4.762531 8.816472 0.000000 24 C 7.899858 2.538230 9.763687 0.000000 25 C 2.088677 7.687382 5.226497 8.133906 0.000000 26 C 8.985753 3.027864 11.067655 1.400670 9.300746 27 C 8.054605 3.765408 9.706140 1.400365 7.938716 28 C 10.055076 4.409333 12.168897 2.421337 10.166426 29 C 9.230021 4.947532 10.940309 2.420661 8.932918 30 C 10.165369 5.206671 12.111585 2.792280 9.999243 31 C 11.424098 6.621077 13.388475 4.230740 11.113291 32 H 4.774780 4.233518 4.826068 5.696568 5.926725 33 H 3.249330 3.803013 6.104450 4.653483 3.886818 34 H 2.645641 4.415185 5.193470 5.933288 4.133565 35 H 6.317823 4.859049 5.719933 4.845698 6.504864 36 H 5.992162 5.799843 4.319980 6.366725 6.458005 37 H 6.879276 4.684973 5.937874 5.333974 7.534749 38 H 3.772071 5.613351 5.072851 5.600867 3.255326 39 H 4.693287 7.213742 3.374146 7.351666 4.260206 40 H 4.572974 8.508081 2.162195 9.974885 5.821325 41 H 5.656962 9.384787 2.140186 9.782835 5.324181 42 H 1.081181 6.834417 4.883668 8.236869 3.149607 43 H 7.532342 1.079745 9.785391 2.942393 8.471196 44 H 3.132568 8.540014 5.760986 8.749213 1.080316 45 H 9.138205 2.733518 11.313532 2.160887 9.675680 46 H 7.405506 4.024585 8.792383 2.144887 7.173829 47 H 10.932733 5.075909 13.164981 3.406416 11.105867 48 H 9.554951 5.889507 11.091876 3.405840 9.030944 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144742 8.076383 7.523527 8.388892 33 H 5.760589 4.917444 6.853128 6.159280 7.024227 34 H 6.967873 6.392488 8.195969 7.711668 8.523438 35 H 6.165415 4.640046 7.103086 5.822154 6.956038 36 H 7.644258 6.331769 8.697782 7.564966 8.663205 37 H 6.465339 5.532893 7.557256 6.772922 7.691345 38 H 6.941332 5.232762 7.797647 6.318420 7.526719 39 H 8.742541 6.938310 9.626660 8.016555 9.304286 40 H 11.146389 10.215076 12.380338 11.546060 12.563442 41 H 11.163745 9.421683 12.094709 10.501216 11.793715 42 H 9.253039 8.554378 10.402878 9.785238 10.644420 43 H 2.922148 4.302855 4.253108 5.302086 5.281329 44 H 9.922164 8.409821 10.686384 9.293992 10.398780 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348099 3.339763 0.000000 34 H 9.900881 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242459 4.689393 0.000000 36 H 9.946370 2.508469 4.738246 4.531341 1.778360 37 H 9.003855 2.491295 4.902255 4.834513 1.775070 38 H 8.704710 4.038027 2.551192 3.500765 3.436631 39 H 10.460687 4.280407 4.511957 4.671557 3.440650 40 H 13.928097 4.518466 6.127565 4.698528 6.484029 41 H 12.944103 5.765790 6.580099 6.222926 5.499921 42 H 11.950357 4.682609 3.642111 2.538437 6.704331 43 H 6.624263 5.171128 4.619722 5.177156 5.921568 44 H 11.423829 6.866482 4.775616 5.185165 7.119670 45 H 4.588548 6.831612 5.976413 6.978709 6.622280 46 H 4.604824 5.577381 4.406040 5.887797 3.796991 47 H 2.671638 8.955053 7.753340 9.040030 8.118668 48 H 2.672688 8.057884 6.640584 8.249615 6.050739 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058462 4.609625 2.411441 0.000000 40 H 5.016269 6.225298 5.995521 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217091 6.996826 4.581949 5.353525 4.200142 43 H 6.845618 5.663557 6.590818 8.268685 9.346264 44 H 7.142181 8.295275 3.773998 4.624574 6.596618 45 H 7.947758 6.665644 7.467800 9.247820 11.186750 46 H 5.509433 4.938357 4.305908 5.913592 9.449598 47 H 9.680439 8.464375 8.834309 10.687381 13.290147 48 H 7.817191 7.195479 6.406348 7.993913 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426379 7.483080 0.000000 44 H 5.531114 4.165461 9.327004 0.000000 45 H 11.601970 9.283041 2.275980 10.376409 0.000000 46 H 8.397901 7.972688 4.767844 7.614167 4.292868 47 H 13.148663 11.233844 4.712741 11.635878 2.464323 48 H 10.445780 10.201520 6.321594 9.276668 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187184134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 807. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1448 408. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000045 -0.000003010 -0.000001679 2 9 0.000000035 -0.000002330 -0.000000946 3 9 0.000000115 0.000001179 -0.000001142 4 8 -0.000000005 0.000001347 0.000000453 5 7 -0.000000202 -0.000001058 0.000002458 6 7 0.000000025 -0.000000180 -0.000001068 7 7 -0.000000138 0.000000287 0.000003216 8 7 -0.000000245 -0.000001278 0.000004105 9 7 -0.000000043 0.000002622 0.000001247 10 6 0.000000032 -0.000000001 -0.000000155 11 6 0.000000106 -0.000000404 -0.000001703 12 6 -0.000000068 -0.000001357 0.000001058 13 6 0.000000063 0.000000352 -0.000000432 14 6 0.000000193 0.000000999 -0.000002815 15 6 0.000000123 -0.000001018 -0.000001475 16 6 0.000000028 -0.000000853 -0.000000815 17 6 0.000000013 0.000001830 -0.000000269 18 6 0.000000011 -0.000001079 -0.000000962 19 6 0.000000018 -0.000000613 -0.000001099 20 6 0.000000078 0.000002134 -0.000000468 21 6 -0.000000300 -0.000001870 0.000002917 22 6 0.000000028 -0.000002651 -0.000001180 23 6 0.000000069 0.000000912 -0.000000945 24 6 0.000000047 -0.000000299 -0.000000455 25 6 -0.000000295 0.000000127 0.000004297 26 6 0.000000033 -0.000001096 -0.000000548 27 6 0.000000005 0.000001275 0.000000036 28 6 -0.000000007 -0.000000353 -0.000000128 29 6 0.000000018 0.000002031 0.000000516 30 6 0.000000017 0.000001226 0.000000403 31 6 -0.000000030 0.000001990 0.000000879 32 1 0.000000110 -0.000001352 -0.000002211 33 1 -0.000000099 -0.000001325 0.000001434 34 1 -0.000000085 -0.000002464 0.000000581 35 1 0.000000171 0.000001915 -0.000002285 36 1 0.000000214 0.000001443 -0.000002993 37 1 0.000000258 0.000000659 -0.000003920 38 1 -0.000000074 0.000001488 0.000001546 39 1 0.000000038 0.000002766 0.000000091 40 1 0.000000061 -0.000001564 -0.000001404 41 1 0.000000081 0.000003297 -0.000000350 42 1 -0.000000193 -0.000002990 0.000002349 43 1 0.000000023 -0.000003567 -0.000001151 44 1 -0.000000299 0.000000982 0.000005155 45 1 0.000000024 -0.000002284 -0.000000998 46 1 0.000000013 0.000001864 0.000000126 47 1 -0.000000001 -0.000000954 -0.000000186 48 1 -0.000000013 0.000003226 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001477 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 0.000000036 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 40 DE= 4.09D-12 DEPred=-3.47D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00254 0.00332 0.00367 0.00572 0.00700 Eigenvalues --- 0.00866 0.00973 0.01254 0.01451 0.01491 Eigenvalues --- 0.01620 0.01814 0.01915 0.02092 0.02113 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02194 Eigenvalues --- 0.02201 0.02210 0.02214 0.02236 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02300 0.02469 Eigenvalues --- 0.02509 0.02657 0.02785 0.03612 0.04008 Eigenvalues --- 0.04733 0.04898 0.05198 0.05540 0.05631 Eigenvalues --- 0.05651 0.05762 0.05936 0.06686 0.06804 Eigenvalues --- 0.07502 0.08191 0.08243 0.09266 0.12645 Eigenvalues --- 0.14629 0.15560 0.15921 0.15958 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16017 0.16076 0.16104 0.16282 0.17074 Eigenvalues --- 0.17704 0.19428 0.20933 0.22019 0.22269 Eigenvalues --- 0.22613 0.22895 0.23449 0.24041 0.24102 Eigenvalues --- 0.24396 0.24659 0.24903 0.25010 0.25106 Eigenvalues --- 0.25311 0.25722 0.25901 0.26362 0.27565 Eigenvalues --- 0.28549 0.28576 0.29359 0.30246 0.31604 Eigenvalues --- 0.32604 0.33129 0.33647 0.34045 0.34489 Eigenvalues --- 0.34562 0.34576 0.34681 0.34889 0.35204 Eigenvalues --- 0.35446 0.35479 0.35497 0.35563 0.35601 Eigenvalues --- 0.35641 0.35721 0.35935 0.36087 0.36259 Eigenvalues --- 0.36968 0.39963 0.40661 0.42008 0.42552 Eigenvalues --- 0.43043 0.44007 0.44711 0.45863 0.46370 Eigenvalues --- 0.46618 0.46689 0.47375 0.47510 0.47686 Eigenvalues --- 0.47990 0.49050 0.49583 0.50119 0.52423 Eigenvalues --- 0.52888 0.53815 0.55223 0.56720 0.61606 Eigenvalues --- 0.64352 0.65413 1.29628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.88922678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54016952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.966608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744523 -1.571563 2.611230 2 9 0 -3.549524 -0.897118 1.751086 3 9 0 -6.947288 -0.978540 -1.464771 4 8 0 -0.786408 0.288429 -1.238360 5 7 0 -2.180524 2.002267 0.773468 6 7 0 1.563256 -1.046927 0.241378 7 7 0 -1.974225 2.736720 -0.338719 8 7 0 -3.798889 3.473444 0.762201 9 7 0 8.678221 0.816133 -1.719463 10 6 0 -1.504053 -0.188472 -0.127702 11 6 0 -0.870761 -1.550152 0.279601 12 6 0 -1.369837 0.828214 1.031396 13 6 0 -2.977505 -0.400401 -0.488765 14 6 0 -0.778387 -2.495471 -0.920765 15 6 0 0.492173 -1.365262 0.895458 16 6 0 -3.933657 -0.749685 0.462342 17 6 0 -3.426571 -0.254434 -1.801817 18 6 0 2.659916 -0.941219 1.072567 19 6 0 -5.271455 -0.949382 0.170842 20 6 0 -4.760803 -0.446803 -2.148053 21 6 0 -3.278499 2.444672 1.407083 22 6 0 2.403270 -1.186808 2.393787 23 6 0 -5.659414 -0.790791 -1.151143 24 6 0 3.963371 -0.574833 0.487434 25 6 0 -2.968125 3.607880 -0.299724 26 6 0 5.148934 -0.668250 1.227427 27 6 0 4.018623 -0.123014 -0.836888 28 6 0 6.363557 -0.309435 0.665041 29 6 0 5.229469 0.236738 -1.409392 30 6 0 6.405820 0.145870 -0.657930 31 6 0 7.664668 0.517235 -1.246621 32 1 0 -1.528607 -1.982800 1.041229 33 1 0 -0.322146 1.130803 1.103928 34 1 0 -1.694230 0.405401 1.982312 35 1 0 -0.109022 -2.071977 -1.670104 36 1 0 -1.764323 -2.646645 -1.366293 37 1 0 -0.385593 -3.463925 -0.603866 38 1 0 -1.010262 1.228965 -1.350746 39 1 0 -2.700456 0.008079 -2.562253 40 1 0 -5.980413 -1.215605 0.944467 41 1 0 -5.107671 -0.334467 -3.168008 42 1 0 -3.645478 1.993843 2.318692 43 1 0 3.080936 -1.154937 3.233788 44 1 0 -3.090126 4.364753 -1.060869 45 1 0 5.128743 -1.036615 2.247575 46 1 0 3.098614 -0.057367 -1.405966 47 1 0 7.280472 -0.384657 1.238662 48 1 0 5.271289 0.588927 -2.433996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430978 0.000000 3 F 8.725218 4.679013 0.000000 4 O 4.541219 4.239943 6.293880 0.000000 5 N 4.970466 3.352064 6.051195 2.988018 0.000000 6 N 2.561594 5.333121 8.680149 3.081188 4.857632 7 N 5.886858 4.478128 6.308923 2.866076 1.348681 8 N 7.036590 4.487971 5.889990 4.818881 2.187143 9 N 9.348774 12.825666 15.730298 9.491530 11.204194 10 C 3.804048 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125299 6.347737 2.385729 3.818254 12 C 3.567258 2.871543 6.372061 2.404901 1.449875 13 C 4.983481 2.364501 4.128681 2.416048 2.828644 14 C 3.955736 4.168059 6.375921 2.801968 5.006601 15 C 1.746457 4.157712 7.814462 2.987080 4.300982 16 C 5.213307 1.352832 3.584427 3.724949 3.277730 17 C 6.213520 3.612655 3.610177 2.753661 3.643820 18 C 2.536444 6.246557 9.936692 4.327767 5.673044 19 C 6.521855 2.337722 2.341901 4.861448 4.316160 20 C 7.363726 4.107707 2.351667 4.142936 4.603375 21 C 5.810751 3.370364 5.781517 4.225905 1.342661 22 C 1.716613 5.994392 10.117548 5.053994 5.814361 23 C 7.468298 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625240 11.091284 5.126792 6.668636 25 C 7.006000 4.983859 6.182745 4.081628 2.085677 26 C 4.704224 8.717211 12.396081 6.497971 7.814006 27 C 4.970668 8.035776 11.017140 4.839296 6.748295 28 C 6.078994 9.989697 13.496755 7.423098 8.851951 29 C 6.288887 9.399200 12.237377 6.018530 7.924012 30 C 6.759236 10.295633 13.424634 7.217019 8.900585 31 C 8.193565 11.693791 14.689935 8.454176 10.159423 32 H 2.793052 2.401397 6.053981 3.302404 4.046906 33 H 3.273000 3.866167 7.412155 2.532084 2.078995 34 H 3.201787 2.278626 6.433684 3.348216 2.061011 35 H 4.394175 4.992183 6.928178 2.493345 5.182820 36 H 4.823982 3.995727 5.445677 3.096343 5.134606 37 H 3.898082 4.705821 7.069239 3.826669 5.915917 38 H 5.159407 4.537559 6.335168 0.973319 2.545544 39 H 6.413118 4.488339 4.495939 2.344114 3.920988 40 H 6.937548 2.580948 2.606813 5.831342 4.982279 41 H 8.317341 5.190557 2.588443 4.773348 5.437255 42 H 5.663021 2.947718 5.835375 4.871893 2.129291 43 H 2.453565 6.799109 11.075778 6.086030 6.610906 44 H 7.964213 5.983763 6.602395 4.685620 3.126261 45 H 4.431682 8.693577 12.633900 6.992603 8.051905 46 H 4.896162 7.407422 10.088219 3.903980 6.071352 47 H 6.783165 10.854216 14.494496 8.465414 9.768534 48 H 7.114326 9.875727 12.356779 6.181871 8.234978 6 7 8 9 10 6 N 0.000000 7 N 5.212127 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611743 10.911907 12.996086 0.000000 10 C 3.206485 2.970243 4.412236 10.354789 0.000000 11 C 2.485786 4.469589 5.834668 10.038856 1.555997 12 C 3.569779 2.425880 3.601388 10.417814 1.547634 13 C 4.644310 3.297062 4.152862 11.783486 1.531778 14 C 2.988669 5.398576 6.898097 10.051471 2.545149 15 C 1.294750 4.942931 6.468697 8.866098 2.533103 16 C 5.509376 4.078737 4.235905 12.894632 2.562437 17 C 5.449868 3.632764 4.539811 12.152321 2.550115 18 C 1.380113 6.082288 7.829542 6.863215 4.398398 19 C 6.835771 4.971793 4.698887 14.187451 3.855052 20 C 6.786991 4.601470 4.976263 13.505038 3.841220 21 C 6.082164 2.198692 1.321003 12.465576 3.526708 22 C 2.314747 6.482524 7.927597 7.765669 4.756233 23 C 7.360142 5.165655 5.030521 14.438594 4.321718 24 C 2.458449 6.848647 8.758809 5.388413 5.515469 25 C 6.518699 1.322224 1.354964 12.060136 4.072517 26 C 3.738018 8.048977 9.870846 4.831503 6.806526 27 C 2.836389 6.658865 8.752433 4.834542 5.568409 28 C 4.875067 8.933376 10.844119 3.508623 7.908373 29 C 4.220658 7.699965 9.833785 3.510803 6.867594 30 C 5.067736 8.777217 10.827077 2.596135 7.934672 31 C 6.472092 9.932706 12.007817 1.157675 9.263663 32 H 3.327948 4.937277 5.916303 10.937770 2.141638 33 H 3.006866 2.718375 4.206243 9.438071 2.157383 34 H 3.968794 3.301610 3.915501 11.020871 2.200229 35 H 2.738796 5.326832 7.091045 9.249825 2.805834 36 H 4.026969 5.484577 6.791570 11.007374 2.764862 37 H 3.217814 6.406407 7.851357 10.085444 3.493748 38 H 3.786495 2.055906 4.156762 9.704283 1.936181 39 H 5.210818 3.594023 4.926185 11.438424 2.719753 40 H 7.578241 5.772087 5.174887 15.036624 4.716180 41 H 7.525475 5.220684 5.626689 13.909457 4.717079 42 H 6.379062 3.225955 2.153002 13.021800 3.915743 43 H 3.357013 7.311802 8.652320 7.729775 5.766783 44 H 7.255074 2.101720 2.149503 12.309364 4.911038 45 H 4.091165 8.448617 10.111853 5.636388 7.096145 46 H 2.459735 5.888941 8.046311 5.656262 4.778670 47 H 5.841210 9.893459 11.741559 3.485126 8.892318 48 H 4.856249 7.842236 10.040131 3.488462 7.199208 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171036 3.063782 1.393136 3.862186 4.489376 17 C 3.541659 3.664611 1.395375 3.579298 4.885262 18 C 3.669506 4.401307 5.874586 4.267434 2.215917 19 C 4.442844 4.372987 2.449217 4.875413 5.823867 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798650 2.529242 3.432096 6.006201 5.384731 22 C 3.914215 4.489183 6.154696 4.777216 2.434980 23 C 5.055182 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541440 7.011360 5.306236 3.583361 25 C 5.598201 3.471735 4.012748 6.513949 6.175295 26 C 6.157342 6.691204 8.309999 6.564039 4.720324 27 C 5.214341 5.781940 7.010274 5.352279 4.120686 28 C 7.350055 7.825206 9.412491 7.635502 5.970009 29 C 6.577118 7.061029 8.282990 6.618010 5.506425 30 C 7.530211 7.986254 9.400735 7.658890 6.298234 31 C 8.913865 9.322465 10.708513 8.970382 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633803 34 H 2.720572 1.090066 2.898678 4.204959 3.016099 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442232 2.695902 3.756337 3.746033 39 H 3.721828 3.918862 2.131424 3.557611 4.902522 40 H 5.163576 5.044023 3.425809 5.672585 6.474502 41 H 5.596008 5.740924 3.423491 5.335048 6.995180 42 H 4.941341 2.862580 3.749722 6.234439 5.516280 43 H 4.949679 5.347224 7.150625 5.826810 3.494813 44 H 6.458215 4.454668 4.800696 7.240610 7.035137 45 H 6.334879 6.869369 8.579253 6.860089 4.840869 46 H 4.563494 5.166434 6.154523 4.605530 3.714926 47 H 8.289800 8.737383 10.402420 8.606037 6.867341 48 H 7.047272 7.494715 8.532602 6.957151 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394950 4.195728 6.844043 4.125502 4.816310 22 C 6.639141 7.242890 1.368139 7.993701 8.514684 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527844 4.169404 7.365618 5.127904 4.803174 26 C 9.115122 9.104222 2.508726 10.477591 10.471188 27 C 8.082046 7.508614 2.482249 9.381042 8.882697 28 C 10.308614 10.096288 3.779178 11.663073 11.475354 29 C 9.404217 8.678841 3.761689 10.685197 10.040835 30 C 10.438477 9.906797 4.267104 11.757771 11.281187 31 C 11.791810 11.131905 5.705547 13.095932 12.495370 32 H 2.764045 3.830460 4.316202 3.979251 4.793526 33 H 4.121999 4.472101 3.631385 5.449172 5.724150 34 H 2.942713 4.213789 4.647538 4.232421 5.214406 35 H 4.574234 3.785095 4.058062 5.594642 4.950625 36 H 3.412971 2.945406 5.332017 4.188491 3.798597 37 H 4.592674 4.580771 4.295299 5.549301 5.534437 38 H 3.968448 2.870973 4.904320 5.021771 4.184549 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325061 4.699071 7.065792 3.989941 5.210808 43 H 7.553122 8.277431 2.212196 8.898670 9.537218 44 H 5.402702 4.690319 8.109739 5.874975 5.208090 45 H 9.241021 9.497515 2.735846 10.605873 10.838475 46 H 7.309084 6.540151 2.667728 8.563881 7.903973 47 H 11.246893 11.131138 4.656918 12.609918 12.508637 48 H 9.742262 8.761488 4.632127 10.968182 10.089468 21 22 23 24 25 21 C 0.000000 22 C 6.814963 0.000000 23 C 4.762510 8.816475 0.000000 24 C 7.899864 2.538230 9.763687 0.000000 25 C 2.088677 7.687386 5.226497 8.133901 0.000000 26 C 8.985777 3.027866 11.067656 1.400670 9.300759 27 C 8.054589 3.765406 9.706137 1.400365 7.938688 28 C 10.055097 4.409333 12.168898 2.421337 10.166436 29 C 9.230007 4.947530 10.940306 2.420661 8.932889 30 C 10.165372 5.206670 12.111584 2.792280 9.999233 31 C 11.424100 6.621076 13.388473 4.230739 11.113279 32 H 4.774776 4.233518 4.826070 5.696568 5.926726 33 H 3.249334 3.803019 6.104449 4.653485 3.886817 34 H 2.645643 4.415195 5.193467 5.933294 4.133566 35 H 6.317815 4.859048 5.719931 4.845699 6.504859 36 H 5.992149 5.799841 4.319979 6.366725 6.458002 37 H 6.879269 4.684970 5.937874 5.333974 7.534746 38 H 3.772063 5.613349 5.072856 5.600860 3.255321 39 H 4.693266 7.213745 3.374146 7.351665 4.260194 40 H 4.572963 8.508084 2.162195 9.974885 5.821332 41 H 5.656937 9.384790 2.140186 9.782834 5.324172 42 H 1.081181 6.834437 4.883634 8.236880 3.149607 43 H 7.532361 1.079745 9.785395 2.942392 8.471202 44 H 3.132568 8.540016 5.760992 8.749205 1.080316 45 H 9.138244 2.733522 11.313534 2.160886 9.675708 46 H 7.405471 4.024582 8.792378 2.144887 7.173780 47 H 10.932764 5.075910 13.164983 3.406415 11.105887 48 H 9.554923 5.889504 11.091871 3.405840 9.030899 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808251 6.144745 8.076381 7.523529 8.388892 33 H 5.760605 4.917429 6.853141 6.159266 7.024227 34 H 6.967889 6.392480 8.195982 7.711661 8.523441 35 H 6.165407 4.640060 7.103079 5.822166 6.956041 36 H 7.644250 6.331781 8.697776 7.564977 8.663207 37 H 6.465325 5.532911 7.557246 6.772939 7.691348 38 H 6.941333 5.232742 7.797646 6.318402 7.526710 39 H 8.742541 6.938307 9.626660 8.016551 9.304284 40 H 11.146391 10.215073 12.380340 11.546056 12.563442 41 H 11.163745 9.421681 12.094708 10.501213 11.793714 42 H 9.253069 8.554368 10.402905 9.785230 10.644429 43 H 2.922151 4.302851 4.253109 5.302082 5.281327 44 H 9.922173 8.409788 10.686390 9.293957 10.398765 45 H 1.084805 3.403079 2.134940 3.873627 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348099 3.339762 0.000000 34 H 9.900883 2.572270 1.783362 0.000000 35 H 8.204487 3.061781 4.242461 4.689395 0.000000 36 H 9.946372 2.508469 4.738246 4.531341 1.778360 37 H 9.003859 2.491295 4.902256 4.834514 1.775070 38 H 8.704701 4.038027 2.551189 3.500763 3.436632 39 H 10.460685 4.280411 4.511956 4.671555 3.440654 40 H 13.928096 4.518465 6.127565 4.698526 6.484026 41 H 12.944101 5.765794 6.580098 6.222923 5.499923 42 H 11.950366 4.682601 3.642118 2.538439 6.704320 43 H 6.624260 5.171128 4.619728 5.177167 5.921566 44 H 11.423812 6.866483 4.775614 5.185166 7.119666 45 H 4.588548 6.831607 5.976439 6.978735 6.622263 46 H 4.604824 5.577386 4.406009 5.887778 3.797019 47 H 2.671638 8.955050 7.753359 9.040049 8.118657 48 H 2.672688 8.057888 6.640561 8.249601 6.050759 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058468 4.609629 2.411445 0.000000 40 H 5.016264 6.225294 5.995526 4.955059 0.000000 41 H 4.446382 6.218227 4.747158 2.505785 4.295408 42 H 6.217073 6.996816 4.581941 5.353499 4.200117 43 H 6.845617 5.663553 6.590815 8.268688 9.346268 44 H 7.142180 8.295272 3.773994 4.624565 6.596631 45 H 7.947742 6.665618 7.467808 9.247821 11.186755 46 H 5.509455 4.938391 4.305875 5.913586 9.449592 47 H 9.680429 8.464358 8.834313 10.687382 13.290151 48 H 7.817208 7.195506 6.406322 7.993907 11.885754 41 42 43 44 45 41 H 0.000000 42 H 6.137011 0.000000 43 H 10.426382 7.483106 0.000000 44 H 5.531111 4.165461 9.327007 0.000000 45 H 11.601971 9.283086 2.275990 10.376434 0.000000 46 H 8.397898 7.972661 4.767839 7.614114 4.292868 47 H 13.148663 11.233883 4.712745 11.635895 2.464324 48 H 10.445776 10.201498 6.321589 9.276615 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188944657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3180 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000003007 -0.000001645 2 9 -0.000000000 -0.000002337 -0.000000987 3 9 0.000000133 0.000001182 -0.000001141 4 8 0.000000045 0.000001345 0.000000497 5 7 -0.000000176 -0.000001235 0.000002362 6 7 0.000000166 -0.000000172 -0.000001074 7 7 -0.000000282 0.000000083 0.000003093 8 7 -0.000000111 -0.000001091 0.000004127 9 7 -0.000000039 0.000002621 0.000001216 10 6 0.000000021 -0.000000007 -0.000000136 11 6 0.000000040 -0.000000379 -0.000001743 12 6 0.000000008 -0.000001363 0.000001093 13 6 0.000000067 0.000000395 -0.000000428 14 6 0.000000208 0.000000975 -0.000002809 15 6 0.000000129 -0.000001076 -0.000001456 16 6 -0.000000023 -0.000000849 -0.000000772 17 6 0.000000014 0.000001828 -0.000000257 18 6 -0.000000008 -0.000001087 -0.000000983 19 6 0.000000080 -0.000000605 -0.000001084 20 6 0.000000066 0.000002133 -0.000000451 21 6 -0.000000209 -0.000001730 0.000002913 22 6 0.000000072 -0.000002631 -0.000001248 23 6 0.000000048 0.000000905 -0.000000945 24 6 -0.000000001 -0.000000255 -0.000000470 25 6 -0.000000457 0.000000161 0.000004436 26 6 -0.000000081 -0.000001049 -0.000000553 27 6 -0.000000056 0.000001160 0.000000144 28 6 -0.000000032 -0.000000320 0.000000151 29 6 -0.000000185 0.000001922 0.000000388 30 6 -0.000000095 0.000001194 0.000000418 31 6 0.000000304 0.000002081 0.000000791 32 1 0.000000110 -0.000001325 -0.000002217 33 1 -0.000000105 -0.000001317 0.000001442 34 1 -0.000000091 -0.000002491 0.000000558 35 1 0.000000187 0.000001934 -0.000002292 36 1 0.000000213 0.000001446 -0.000002984 37 1 0.000000264 0.000000655 -0.000003920 38 1 -0.000000132 0.000001505 0.000001526 39 1 0.000000065 0.000002759 0.000000074 40 1 0.000000064 -0.000001560 -0.000001417 41 1 0.000000076 0.000003294 -0.000000363 42 1 -0.000000181 -0.000002986 0.000002375 43 1 -0.000000008 -0.000003552 -0.000001169 44 1 -0.000000286 0.000000964 0.000005155 45 1 0.000000023 -0.000002182 -0.000000991 46 1 0.000000046 0.000001766 0.000000098 47 1 0.000000049 -0.000000848 -0.000000169 48 1 0.000000036 0.000003149 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000132 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 41 DE= -5.91D-12 DEPred=-9.97D-12 R= 5.93D-01 Trust test= 5.93D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00113 0.00311 0.00436 0.00614 0.00705 Eigenvalues --- 0.00899 0.01015 0.01297 0.01462 0.01507 Eigenvalues --- 0.01675 0.01816 0.01923 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02181 0.02188 0.02196 Eigenvalues --- 0.02202 0.02211 0.02214 0.02237 0.02246 Eigenvalues --- 0.02257 0.02273 0.02281 0.02301 0.02480 Eigenvalues --- 0.02511 0.02730 0.02796 0.03669 0.04028 Eigenvalues --- 0.04742 0.04899 0.05189 0.05542 0.05649 Eigenvalues --- 0.05696 0.05788 0.05950 0.06829 0.06987 Eigenvalues --- 0.07558 0.08204 0.08307 0.09287 0.12666 Eigenvalues --- 0.14627 0.15627 0.15914 0.15960 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16020 0.16078 0.16152 0.16274 0.17134 Eigenvalues --- 0.17644 0.19551 0.21057 0.22015 0.22285 Eigenvalues --- 0.22616 0.22998 0.23473 0.24037 0.24108 Eigenvalues --- 0.24330 0.24586 0.24912 0.25004 0.25178 Eigenvalues --- 0.25437 0.25653 0.25994 0.26382 0.27655 Eigenvalues --- 0.28626 0.28716 0.29410 0.30437 0.31607 Eigenvalues --- 0.32480 0.33141 0.33739 0.34129 0.34490 Eigenvalues --- 0.34552 0.34577 0.34666 0.34881 0.35231 Eigenvalues --- 0.35469 0.35484 0.35502 0.35569 0.35599 Eigenvalues --- 0.35648 0.35729 0.35934 0.36098 0.36255 Eigenvalues --- 0.37159 0.39997 0.40681 0.42084 0.42565 Eigenvalues --- 0.43060 0.44054 0.44901 0.45864 0.46392 Eigenvalues --- 0.46660 0.46792 0.47421 0.47507 0.47692 Eigenvalues --- 0.47971 0.49566 0.49650 0.50442 0.52402 Eigenvalues --- 0.52881 0.53809 0.55315 0.56687 0.61690 Eigenvalues --- 0.63965 0.65574 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.62250226D-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: 0.21776 0.78224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92461 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 0.00000 2.06010 A44 2.09583 0.00000 -0.00000 0.00000 -0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.096485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571564 2.611226 2 9 0 -3.549525 -0.897117 1.751083 3 9 0 -6.947289 -0.978538 -1.464774 4 8 0 -0.786408 0.288431 -1.238362 5 7 0 -2.180525 2.002264 0.773472 6 7 0 1.563256 -1.046930 0.241375 7 7 0 -1.974235 2.736716 -0.338717 8 7 0 -3.798882 3.473449 0.762225 9 7 0 8.678223 0.816129 -1.719462 10 6 0 -1.504053 -0.188472 -0.127704 11 6 0 -0.870761 -1.550153 0.279595 12 6 0 -1.369836 0.828212 1.031395 13 6 0 -2.977506 -0.400400 -0.488768 14 6 0 -0.778386 -2.495469 -0.920774 15 6 0 0.492172 -1.365264 0.895454 16 6 0 -3.933657 -0.749683 0.462339 17 6 0 -3.426571 -0.254434 -1.801819 18 6 0 2.659914 -0.941220 1.072565 19 6 0 -5.271455 -0.949380 0.170840 20 6 0 -4.760803 -0.446803 -2.148056 21 6 0 -3.278489 2.444675 1.407100 22 6 0 2.403266 -1.186807 2.393785 23 6 0 -5.659415 -0.790790 -1.151146 24 6 0 3.963371 -0.574834 0.487434 25 6 0 -2.968130 3.607881 -0.299710 26 6 0 5.148930 -0.668226 1.227436 27 6 0 4.018627 -0.123039 -0.836896 28 6 0 6.363553 -0.309413 0.665051 29 6 0 5.229474 0.236712 -1.409400 30 6 0 6.405821 0.145868 -0.657929 31 6 0 7.664669 0.517231 -1.246620 32 1 0 -1.528608 -1.982803 1.041221 33 1 0 -0.322145 1.130801 1.103925 34 1 0 -1.694226 0.405395 1.982310 35 1 0 -0.109020 -2.071973 -1.670111 36 1 0 -1.764322 -2.646642 -1.366303 37 1 0 -0.385592 -3.463923 -0.603877 38 1 0 -1.010268 1.228966 -1.350749 39 1 0 -2.700456 0.008079 -2.562256 40 1 0 -5.980414 -1.215603 0.944464 41 1 0 -5.107671 -0.334466 -3.168011 42 1 0 -3.645460 1.993849 2.318714 43 1 0 3.080931 -1.154937 3.233787 44 1 0 -3.090137 4.364754 -1.060855 45 1 0 5.128736 -1.036570 2.247592 46 1 0 3.098621 -0.057409 -1.405981 47 1 0 7.280465 -0.384616 1.238679 48 1 0 5.271297 0.588882 -2.434011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430975 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970459 3.352058 6.051195 2.988019 0.000000 6 N 2.561595 5.333122 8.680149 3.081190 4.857633 7 N 5.886855 4.478118 6.308912 2.866076 1.348681 8 N 7.036580 4.487969 5.890007 4.818889 2.187143 9 N 9.348775 12.825666 15.730299 9.491531 11.204197 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567252 2.871542 6.372062 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828643 14 C 3.955738 4.168064 6.375921 2.801968 5.006601 15 C 1.746457 4.157713 7.814462 2.987080 4.300981 16 C 5.213304 1.352832 3.584427 3.724949 3.277726 17 C 6.213517 3.612655 3.610177 2.753661 3.643823 18 C 2.536444 6.246556 9.936691 4.327767 5.673042 19 C 6.521852 2.337722 2.341901 4.861448 4.316158 20 C 7.363723 4.107707 2.351667 4.142936 4.603378 21 C 5.810739 3.370365 5.781535 4.225912 1.342661 22 C 1.716613 5.994390 10.117546 5.053993 5.814355 23 C 7.468295 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625239 11.091284 5.126792 6.668635 25 C 7.005995 4.983852 6.182744 4.081633 2.085677 26 C 4.704224 8.717208 12.396080 6.497968 7.813994 27 C 4.970669 8.035779 11.017142 4.839302 6.748309 28 C 6.078994 9.989693 13.496755 7.423096 8.851941 29 C 6.288888 9.399204 12.237379 6.018535 7.924025 30 C 6.759236 10.295633 13.424635 7.217020 8.900586 31 C 8.193565 11.693791 14.689936 8.454178 10.159426 32 H 2.793053 2.401400 6.053979 3.302404 4.046906 33 H 3.272996 3.866166 7.412156 2.532082 2.078995 34 H 3.201778 2.278626 6.433687 3.348216 2.061011 35 H 4.394176 4.992186 6.928180 2.493345 5.182821 36 H 4.823983 3.995733 5.445678 3.096343 5.134607 37 H 3.898085 4.705826 7.069239 3.826668 5.915917 38 H 5.159408 4.537556 6.335163 0.973319 2.545546 39 H 6.413115 4.488340 4.495939 2.344114 3.920993 40 H 6.937545 2.580948 2.606813 5.831342 4.982275 41 H 8.317338 5.190557 2.588443 4.773348 5.437258 42 H 5.663007 2.947726 5.835404 4.871901 2.129291 43 H 2.453565 6.799105 11.075775 6.086029 6.610899 44 H 7.964209 5.983754 6.602389 4.685625 3.126261 45 H 4.431681 8.693571 12.633898 6.992598 8.051883 46 H 4.896162 7.407428 10.088222 3.903992 6.071379 47 H 6.783164 10.854211 14.494495 8.465410 9.768518 48 H 7.114327 9.875732 12.356782 6.181879 8.235001 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911919 12.996087 0.000000 10 C 3.206486 2.970240 4.412243 10.354789 0.000000 11 C 2.485786 4.469587 5.834673 10.038855 1.555997 12 C 3.569778 2.425880 3.601388 10.417814 1.547634 13 C 4.644311 3.297054 4.152873 11.783487 1.531778 14 C 2.988669 5.398574 6.898106 10.051469 2.545149 15 C 1.294750 4.942933 6.468698 8.866097 2.533103 16 C 5.509377 4.078726 4.235911 12.894632 2.562437 17 C 5.449869 3.632757 4.539829 12.152322 2.550115 18 C 1.380113 6.082291 7.829538 6.863215 4.398398 19 C 6.835771 4.971781 4.698896 14.187452 3.855052 20 C 6.786991 4.601462 4.976284 13.505040 3.841220 21 C 6.082164 2.198692 1.321003 12.465573 3.526715 22 C 2.314747 6.482524 7.927586 7.765670 4.756230 23 C 7.360142 5.165645 5.030537 14.438595 4.321718 24 C 2.458449 6.848653 8.758806 5.388413 5.515469 25 C 6.518704 1.322225 1.354964 12.060146 4.072519 26 C 3.738020 8.048972 9.870827 4.831504 6.806523 27 C 2.836387 6.658887 8.752449 4.834542 5.568414 28 C 4.875068 8.933374 10.844103 3.508624 7.908370 29 C 4.220657 7.699987 9.833800 3.510803 6.867598 30 C 5.067736 8.777228 10.827077 2.596135 7.934672 31 C 6.472092 9.932717 12.007818 1.157675 9.263663 32 H 3.327948 4.937274 5.916306 10.937769 2.141638 33 H 3.006866 2.718378 4.206240 9.438070 2.157383 34 H 3.968790 3.301610 3.915500 11.020868 2.200229 35 H 2.738795 5.326830 7.091054 9.249822 2.805834 36 H 4.026969 5.484572 6.791581 11.007372 2.764862 37 H 3.217813 6.406405 7.851364 10.085441 3.493748 38 H 3.786500 2.055906 4.156770 9.704290 1.936180 39 H 5.210819 3.594020 4.926206 11.438426 2.719753 40 H 7.578241 5.772075 5.174892 15.036624 4.716180 41 H 7.525475 5.220678 5.626713 13.909458 4.717079 42 H 6.379059 3.225955 2.153002 13.021791 3.915752 43 H 3.357013 7.311802 8.652307 7.729777 5.766781 44 H 7.255080 2.101720 2.149503 12.309378 4.911039 45 H 4.091168 8.448602 10.111822 5.636388 7.096139 46 H 2.459731 5.888977 8.046342 5.656262 4.778679 47 H 5.841212 9.893451 11.741534 3.485127 8.892313 48 H 4.856247 7.842269 10.040159 3.488462 7.199215 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716279 4.820085 2.436296 4.643586 6.140054 21 C 4.798654 2.529242 3.432108 6.006208 5.384730 22 C 3.914215 4.489177 6.154694 4.777218 2.434979 23 C 5.055181 5.077906 2.789944 5.175272 6.508503 24 C 4.935917 5.541437 7.011359 5.306236 3.583361 25 C 5.598202 3.471735 4.012749 6.513952 6.175296 26 C 6.157344 6.691193 8.309996 6.564046 4.720325 27 C 5.214338 5.781948 7.010278 5.352270 4.120685 28 C 7.350056 7.825197 9.412489 7.635508 5.970010 29 C 6.577116 7.061037 8.282994 6.618001 5.506424 30 C 7.530211 7.986253 9.400736 7.658888 6.298234 31 C 8.913865 9.322465 10.708514 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898679 4.204958 3.016096 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746036 39 H 3.721826 3.918864 2.131424 3.557607 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941347 2.862580 3.749740 6.234450 5.516277 43 H 4.949679 5.347218 7.150622 5.826811 3.494812 44 H 6.458216 4.454669 4.800694 7.240612 7.035140 45 H 6.334883 6.869351 8.579249 6.860103 4.840871 46 H 4.563490 5.166452 6.154529 4.605512 3.714924 47 H 8.289802 8.737370 10.402417 8.606045 6.867343 48 H 7.047269 7.494729 8.532607 6.957137 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394959 4.195746 6.844037 4.125514 4.816330 22 C 6.639138 7.242888 1.368139 7.993698 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527839 4.169410 7.365619 5.127899 4.803178 26 C 9.115119 9.104221 2.508726 10.477589 10.471188 27 C 8.082049 7.508616 2.482249 9.381045 8.882699 28 C 10.308612 10.096287 3.779178 11.663071 11.475354 29 C 9.404220 8.678844 3.761689 10.685199 10.040838 30 C 10.438477 9.906799 4.267104 11.757772 11.281188 31 C 11.791810 11.131906 5.705547 13.095933 12.495371 32 H 2.764046 3.830458 4.316202 3.979250 4.793523 33 H 4.121999 4.472101 3.631382 5.449172 5.724150 34 H 2.942714 4.213791 4.647532 4.232423 5.214409 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412975 2.945404 5.332017 4.188495 3.798595 37 H 4.592677 4.580769 4.295300 5.549304 5.534435 38 H 3.968444 2.870969 4.904324 5.021767 4.184544 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325079 4.699094 7.065781 3.989965 5.210835 43 H 7.553119 8.277429 2.212196 8.898666 9.537215 44 H 5.402695 4.690321 8.109743 5.874967 5.208090 45 H 9.241017 9.497512 2.735847 10.605870 10.838474 46 H 7.309090 6.540156 2.667728 8.563886 7.903976 47 H 11.246889 11.131137 4.656919 12.609915 12.508636 48 H 9.742267 8.761493 4.632127 10.968186 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814951 0.000000 23 C 4.762527 8.816473 0.000000 24 C 7.899858 2.538230 9.763687 0.000000 25 C 2.088677 7.687383 5.226496 8.133905 0.000000 26 C 8.985757 3.027865 11.067655 1.400670 9.300749 27 C 8.054600 3.765408 9.706139 1.400365 7.938709 28 C 10.055079 4.409333 12.168897 2.421337 10.166428 29 C 9.230017 4.947532 10.940308 2.420661 8.932911 30 C 10.165368 5.206671 12.111585 2.792280 9.999240 31 C 11.424097 6.621077 13.388474 4.230740 11.113288 32 H 4.774780 4.233518 4.826068 5.696568 5.926725 33 H 3.249331 3.803014 6.104450 4.653482 3.886818 34 H 2.645642 4.415186 5.193470 5.933288 4.133566 35 H 6.317822 4.859049 5.719933 4.845699 6.504863 36 H 5.992160 5.799842 4.319980 6.366725 6.458005 37 H 6.879275 4.684973 5.937874 5.333974 7.534749 38 H 3.772070 5.613351 5.072851 5.600865 3.255326 39 H 4.693284 7.213743 3.374146 7.351666 4.260204 40 H 4.572972 8.508082 2.162195 9.974884 5.821325 41 H 5.656958 9.384787 2.140186 9.782834 5.324180 42 H 1.081181 6.834420 4.883662 8.236870 3.149607 43 H 7.532345 1.079745 9.785392 2.942393 8.471197 44 H 3.132568 8.540014 5.760987 8.749211 1.080316 45 H 9.138212 2.733519 11.313532 2.160887 9.675687 46 H 7.405497 4.024584 8.792381 2.144887 7.173817 47 H 10.932738 5.075909 13.164981 3.406416 11.105871 48 H 9.554943 5.889506 11.091875 3.405840 9.030933 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144743 8.076382 7.523527 8.388892 33 H 5.760592 4.917439 6.853130 6.159275 7.024226 34 H 6.967875 6.392485 8.195971 7.711665 8.523437 35 H 6.165414 4.640050 7.103084 5.822157 6.956039 36 H 7.644257 6.331772 8.697781 7.564969 8.663205 37 H 6.465336 5.532897 7.557253 6.772926 7.691346 38 H 6.941332 5.232757 7.797647 6.318416 7.526717 39 H 8.742541 6.938309 9.626660 8.016554 9.304285 40 H 11.146389 10.215075 12.380339 11.546059 12.563442 41 H 11.163745 9.421683 12.094708 10.501215 11.793715 42 H 9.253044 8.554374 10.402882 9.785234 10.644420 43 H 2.922148 4.302854 4.253108 5.302085 5.281329 44 H 9.922166 8.409814 10.686386 9.293984 10.398777 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348098 3.339763 0.000000 34 H 9.900880 2.572269 1.783362 0.000000 35 H 8.204485 3.061781 4.242459 4.689393 0.000000 36 H 9.946371 2.508469 4.738246 4.531341 1.778361 37 H 9.003856 2.491295 4.902255 4.834513 1.775070 38 H 8.704708 4.038027 2.551191 3.500765 3.436631 39 H 10.460686 4.280408 4.511957 4.671557 3.440651 40 H 13.928096 4.518466 6.127565 4.698528 6.484029 41 H 12.944103 5.765790 6.580099 6.222926 5.499922 42 H 11.950357 4.682607 3.642112 2.538437 6.704329 43 H 6.624262 5.171128 4.619723 5.177157 5.921568 44 H 11.423826 6.866482 4.775615 5.185166 7.119670 45 H 4.588548 6.831611 5.976418 6.978714 6.622276 46 H 4.604824 5.577382 4.406031 5.887791 3.796998 47 H 2.671638 8.955053 7.753343 9.040033 8.118665 48 H 2.672689 8.057885 6.640577 8.249610 6.050744 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058463 4.609625 2.411442 0.000000 40 H 5.016269 6.225298 5.995521 4.955059 0.000000 41 H 4.446379 6.218224 4.747154 2.505785 4.295408 42 H 6.217088 6.996824 4.581948 5.353521 4.200138 43 H 6.845618 5.663556 6.590817 8.268686 9.346264 44 H 7.142181 8.295274 3.773998 4.624573 6.596619 45 H 7.947755 6.665638 7.467802 9.247820 11.186751 46 H 5.509438 4.938365 4.305900 5.913591 9.449597 47 H 9.680437 8.464371 8.834310 10.687381 13.290148 48 H 7.817195 7.195485 6.406342 7.993911 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137040 0.000000 43 H 10.426380 7.483084 0.000000 44 H 5.531114 4.165461 9.327005 0.000000 45 H 11.601970 9.283049 2.275982 10.376415 0.000000 46 H 8.397900 7.972680 4.767843 7.614155 4.292868 47 H 13.148663 11.233851 4.712742 11.635882 2.464324 48 H 10.445779 10.201513 6.321593 9.276656 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187770062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2792 2623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 264 164. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000003021 -0.000001703 2 9 0.000000014 -0.000002319 -0.000001023 3 9 0.000000077 0.000001176 -0.000001156 4 8 -0.000000010 0.000001380 0.000000432 5 7 -0.000000151 -0.000001109 0.000002361 6 7 0.000000087 -0.000000189 -0.000001045 7 7 -0.000000242 0.000000184 0.000003330 8 7 -0.000000303 -0.000001114 0.000004070 9 7 -0.000000035 0.000002624 0.000001245 10 6 0.000000001 0.000000017 -0.000000098 11 6 0.000000094 -0.000000409 -0.000001694 12 6 -0.000000098 -0.000001292 0.000001081 13 6 0.000000006 0.000000317 -0.000000402 14 6 0.000000192 0.000000985 -0.000002799 15 6 0.000000064 -0.000001032 -0.000001458 16 6 0.000000048 -0.000000847 -0.000000818 17 6 0.000000065 0.000001826 -0.000000218 18 6 0.000000044 -0.000001072 -0.000000918 19 6 0.000000083 -0.000000603 -0.000001076 20 6 0.000000062 0.000002134 -0.000000499 21 6 -0.000000131 -0.000001934 0.000002915 22 6 0.000000054 -0.000002628 -0.000001240 23 6 0.000000077 0.000000906 -0.000000897 24 6 0.000000012 -0.000000297 -0.000000478 25 6 -0.000000270 0.000000109 0.000004279 26 6 0.000000002 -0.000001064 -0.000000565 27 6 0.000000018 0.000001235 0.000000074 28 6 -0.000000002 -0.000000327 -0.000000077 29 6 -0.000000035 0.000001992 0.000000488 30 6 -0.000000029 0.000001211 0.000000428 31 6 0.000000021 0.000002006 0.000000853 32 1 0.000000121 -0.000001342 -0.000002223 33 1 -0.000000124 -0.000001336 0.000001437 34 1 -0.000000074 -0.000002455 0.000000552 35 1 0.000000181 0.000001922 -0.000002300 36 1 0.000000211 0.000001443 -0.000002998 37 1 0.000000257 0.000000655 -0.000003925 38 1 -0.000000070 0.000001474 0.000001530 39 1 0.000000045 0.000002768 0.000000077 40 1 0.000000062 -0.000001561 -0.000001411 41 1 0.000000074 0.000003299 -0.000000374 42 1 -0.000000213 -0.000002997 0.000002399 43 1 0.000000012 -0.000003565 -0.000001166 44 1 -0.000000312 0.000000992 0.000005153 45 1 0.000000026 -0.000002259 -0.000000980 46 1 0.000000035 0.000001837 0.000000114 47 1 0.000000002 -0.000000920 -0.000000182 48 1 0.000000003 0.000003199 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 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 42 DE= -3.00D-11 DEPred=-5.10D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00231 0.00286 0.00380 0.00583 0.00701 Eigenvalues --- 0.00872 0.00981 0.01269 0.01452 0.01495 Eigenvalues --- 0.01630 0.01814 0.01917 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02183 0.02188 0.02194 Eigenvalues --- 0.02201 0.02210 0.02214 0.02236 0.02238 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02473 Eigenvalues --- 0.02510 0.02668 0.02785 0.03657 0.04012 Eigenvalues --- 0.04728 0.04898 0.05198 0.05542 0.05649 Eigenvalues --- 0.05664 0.05777 0.05938 0.06735 0.06827 Eigenvalues --- 0.07518 0.08163 0.08243 0.09266 0.12646 Eigenvalues --- 0.14629 0.15572 0.15925 0.15964 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16020 0.16081 0.16123 0.16293 0.17102 Eigenvalues --- 0.17687 0.19476 0.20932 0.22020 0.22268 Eigenvalues --- 0.22614 0.22928 0.23451 0.24042 0.24099 Eigenvalues --- 0.24385 0.24639 0.24909 0.25007 0.25156 Eigenvalues --- 0.25368 0.25713 0.25902 0.26370 0.27608 Eigenvalues --- 0.28541 0.28609 0.29365 0.30280 0.31607 Eigenvalues --- 0.32577 0.33183 0.33694 0.34062 0.34489 Eigenvalues --- 0.34562 0.34576 0.34680 0.34887 0.35218 Eigenvalues --- 0.35455 0.35480 0.35501 0.35568 0.35601 Eigenvalues --- 0.35645 0.35725 0.35936 0.36092 0.36257 Eigenvalues --- 0.37019 0.40009 0.40673 0.42043 0.42560 Eigenvalues --- 0.43044 0.44009 0.44749 0.45881 0.46387 Eigenvalues --- 0.46632 0.46697 0.47382 0.47512 0.47688 Eigenvalues --- 0.47994 0.49334 0.49575 0.50101 0.52464 Eigenvalues --- 0.52896 0.53812 0.55251 0.56722 0.61609 Eigenvalues --- 0.64320 0.65537 1.29660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.19311853D-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= 2.31485728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 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0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.295133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571572 2.611221 2 9 0 -3.549523 -0.897116 1.751082 3 9 0 -6.947291 -0.978534 -1.464771 4 8 0 -0.786410 0.288430 -1.238367 5 7 0 -2.180521 2.002261 0.773473 6 7 0 1.563255 -1.046932 0.241372 7 7 0 -1.974238 2.736712 -0.338718 8 7 0 -3.798870 3.473457 0.762240 9 7 0 8.678222 0.816135 -1.719457 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550156 0.279589 12 6 0 -1.369833 0.828208 1.031392 13 6 0 -2.977507 -0.400400 -0.488769 14 6 0 -0.778387 -2.495469 -0.920781 15 6 0 0.492171 -1.365269 0.895449 16 6 0 -3.933657 -0.749682 0.462339 17 6 0 -3.426574 -0.254434 -1.801821 18 6 0 2.659913 -0.941223 1.072563 19 6 0 -5.271456 -0.949377 0.170841 20 6 0 -4.760805 -0.446802 -2.148055 21 6 0 -3.278477 2.444680 1.407111 22 6 0 2.403264 -1.186814 2.393783 23 6 0 -5.659417 -0.790787 -1.151144 24 6 0 3.963369 -0.574834 0.487434 25 6 0 -2.968127 3.607883 -0.299702 26 6 0 5.148925 -0.668205 1.227444 27 6 0 4.018629 -0.123059 -0.836902 28 6 0 6.363548 -0.309390 0.665060 29 6 0 5.229476 0.236693 -1.409405 30 6 0 6.405819 0.145870 -0.657926 31 6 0 7.664668 0.517236 -1.246616 32 1 0 -1.528610 -1.982807 1.041214 33 1 0 -0.322142 1.130797 1.103921 34 1 0 -1.694222 0.405391 1.982308 35 1 0 -0.109020 -2.071972 -1.670117 36 1 0 -1.764322 -2.646641 -1.366312 37 1 0 -0.385594 -3.463925 -0.603886 38 1 0 -1.010271 1.228964 -1.350753 39 1 0 -2.700459 0.008078 -2.562258 40 1 0 -5.980414 -1.215599 0.944466 41 1 0 -5.107675 -0.334465 -3.168010 42 1 0 -3.645442 1.993856 2.318729 43 1 0 3.080927 -1.154946 3.233786 44 1 0 -3.090137 4.364756 -1.060846 45 1 0 5.128729 -1.036533 2.247605 46 1 0 3.098625 -0.057445 -1.405993 47 1 0 7.280458 -0.384577 1.238694 48 1 0 5.271301 0.588848 -2.434021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541219 4.239943 6.293880 0.000000 5 N 4.970458 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333120 8.680150 3.081192 4.857630 7 N 5.886857 4.478113 6.308907 2.866075 1.348681 8 N 7.036577 4.487971 5.890022 4.818894 2.187143 9 N 9.348775 12.825663 15.730301 9.491531 11.204191 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567251 2.871541 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375923 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536444 6.246553 9.936691 4.327769 5.673038 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603379 21 C 5.810735 3.370368 5.781548 4.225916 1.342661 22 C 1.716613 5.994386 10.117544 5.053995 5.814352 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625236 11.091284 5.126793 6.668630 25 C 7.005995 4.983849 6.182747 4.081636 2.085677 26 C 4.704224 8.717201 12.396079 6.497967 7.813979 27 C 4.970670 8.035780 11.017144 4.839307 6.748315 28 C 6.078994 9.989688 13.496755 7.423094 8.851927 29 C 6.288888 9.399203 12.237381 6.018539 7.924029 30 C 6.759237 10.295630 13.424636 7.217021 8.900581 31 C 8.193566 11.693788 14.689938 8.454179 10.159420 32 H 2.793052 2.401401 6.053977 3.302403 4.046906 33 H 3.272997 3.866166 7.412156 2.532082 2.078995 34 H 3.201775 2.278625 6.433687 3.348215 2.061011 35 H 4.394176 4.992189 6.928183 2.493344 5.182821 36 H 4.823983 3.995738 5.445681 3.096340 5.134607 37 H 3.898085 4.705830 7.069241 3.826668 5.915917 38 H 5.159411 4.537555 6.335161 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344114 3.920996 40 H 6.937541 2.580947 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.663000 2.947735 5.835424 4.871906 2.129291 43 H 2.453564 6.799100 11.075772 6.086031 6.610896 44 H 7.964210 5.983751 6.602389 4.685628 3.126261 45 H 4.431681 8.693562 12.633897 6.992595 8.051862 46 H 4.896164 7.407432 10.088226 3.904001 6.071396 47 H 6.783164 10.854203 14.494494 8.465407 9.768498 48 H 7.114328 9.875734 12.356785 6.181885 8.235011 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611742 10.911918 12.996077 0.000000 10 C 3.206486 2.970238 4.412248 10.354788 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417808 1.547634 13 C 4.644311 3.297050 4.152882 11.783487 1.531778 14 C 2.988670 5.398572 6.898113 10.051470 2.545149 15 C 1.294750 4.942934 6.468697 8.866098 2.533103 16 C 5.509376 4.078720 4.235919 12.894631 2.562437 17 C 5.449870 3.632754 4.539844 12.152324 2.550115 18 C 1.380113 6.082291 7.829532 6.863216 4.398397 19 C 6.835771 4.971775 4.698906 14.187451 3.855052 20 C 6.786992 4.601458 4.976300 13.505042 3.841220 21 C 6.082160 2.198692 1.321003 12.465562 3.526720 22 C 2.314747 6.482525 7.927579 7.765671 4.756230 23 C 7.360143 5.165639 5.030551 14.438596 4.321718 24 C 2.458449 6.848653 8.758798 5.388413 5.515468 25 C 6.518703 1.322225 1.354964 12.060141 4.072521 26 C 3.738021 8.048961 9.870806 4.831504 6.806519 27 C 2.836385 6.658898 8.752455 4.834542 5.568416 28 C 4.875069 8.933364 10.844083 3.508624 7.908366 29 C 4.220655 7.699997 9.833804 3.510803 6.867600 30 C 5.067736 8.777227 10.827068 2.596135 7.934671 31 C 6.472092 9.932717 12.007808 1.157675 9.263662 32 H 3.327948 4.937273 5.916310 10.937769 2.141638 33 H 3.006861 2.718381 4.206238 9.438063 2.157383 34 H 3.968785 3.301610 3.915499 11.020861 2.200229 35 H 2.738796 5.326829 7.091060 9.249823 2.805835 36 H 4.026970 5.484569 6.791591 11.007373 2.764862 37 H 3.217814 6.406403 7.851371 10.085443 3.493748 38 H 3.786502 2.055906 4.156774 9.704291 1.936180 39 H 5.210820 3.594019 4.926221 11.438428 2.719753 40 H 7.578241 5.772069 5.174900 15.036623 4.716179 41 H 7.525477 5.220675 5.626731 13.909462 4.717079 42 H 6.379054 3.225955 2.153002 13.021777 3.915758 43 H 3.357013 7.311805 8.652298 7.729779 5.766780 44 H 7.255081 2.101720 2.149503 12.309376 4.911040 45 H 4.091171 8.448585 10.111792 5.636388 7.096134 46 H 2.459727 5.889000 8.046362 5.656262 4.778685 47 H 5.841213 9.893435 11.741505 3.485127 8.892308 48 H 4.856245 7.842286 10.040172 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442844 4.372987 2.449217 4.875419 5.823866 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432117 6.006214 5.384728 22 C 3.914215 4.489174 6.154693 4.777218 2.434979 23 C 5.055181 5.077907 2.789943 5.175274 6.508503 24 C 4.935917 5.541432 7.011359 5.306238 3.583361 25 C 5.598204 3.471736 4.012751 6.513955 6.175297 26 C 6.157345 6.691181 8.309994 6.564053 4.720326 27 C 5.214336 5.781951 7.010280 5.352264 4.120684 28 C 7.350057 7.825185 9.412487 7.635514 5.970011 29 C 6.577114 7.061038 8.282996 6.617996 5.506423 30 C 7.530211 7.986248 9.400736 7.658889 6.298234 31 C 8.913865 9.322459 10.708514 8.970381 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633802 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163577 5.044022 3.425809 5.672592 6.474501 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941352 2.862580 3.749753 6.234458 5.516275 43 H 4.949679 5.347215 7.150621 5.826812 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035141 45 H 6.334886 6.869333 8.579246 6.860115 4.840874 46 H 4.563487 5.166464 6.154534 4.605498 3.714922 47 H 8.289804 8.737354 10.402414 8.606055 6.867344 48 H 7.047266 7.494735 8.532611 6.957128 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394967 4.195759 6.844029 4.125525 4.816344 22 C 6.639136 7.242888 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114462 25 C 4.527839 4.169416 7.365617 5.127900 4.803184 26 C 9.115115 9.104220 2.508727 10.477586 10.471188 27 C 8.082050 7.508619 2.482249 9.381046 8.882702 28 C 10.308608 10.096287 3.779178 11.663068 11.475354 29 C 9.404221 8.678847 3.761689 10.685200 10.040841 30 C 10.438476 9.906800 4.267105 11.757771 11.281190 31 C 11.791809 11.131908 5.705547 13.095932 12.495373 32 H 2.764046 3.830455 4.316202 3.979249 4.793521 33 H 4.121998 4.472102 3.631377 5.449172 5.724151 34 H 2.942714 4.213791 4.647525 4.232424 5.214409 35 H 4.574240 3.785096 4.058064 5.594648 4.950627 36 H 3.412980 2.945403 5.332018 4.188500 3.798595 37 H 4.592679 4.580768 4.295302 5.549306 5.534435 38 H 3.968442 2.870967 4.904327 5.021765 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325094 4.699110 7.065771 3.989983 5.210854 43 H 7.553116 8.277428 2.212196 8.898663 9.537214 44 H 5.402693 4.690325 8.109742 5.874965 5.208094 45 H 9.241012 9.497511 2.735847 10.605866 10.838473 46 H 7.309094 6.540161 2.667728 8.563890 7.903980 47 H 11.246884 11.131136 4.656919 12.609911 12.508636 48 H 9.742270 8.761497 4.632127 10.968189 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762541 8.816471 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687381 5.226499 8.133901 0.000000 26 C 8.985735 3.027864 11.067654 1.400670 9.300734 27 C 8.054603 3.765409 9.706141 1.400365 7.938720 28 C 10.055059 4.409332 12.168896 2.421337 10.166414 29 C 9.230018 4.947533 10.940310 2.420661 8.932920 30 C 10.165358 5.206672 12.111586 2.792280 9.999237 31 C 11.424086 6.621078 13.388476 4.230740 11.113284 32 H 4.774784 4.233518 4.826066 5.696568 5.926726 33 H 3.249328 3.803012 6.104450 4.653476 3.886818 34 H 2.645641 4.415180 5.193470 5.933281 4.133565 35 H 6.317827 4.859049 5.719936 4.845699 6.504867 36 H 5.992169 5.799843 4.319983 6.366726 6.458008 37 H 6.879280 4.684974 5.937876 5.333976 7.534751 38 H 3.772074 5.613355 5.072849 5.600867 3.255329 39 H 4.693297 7.213743 3.374146 7.351667 4.260212 40 H 4.572980 8.508078 2.162195 9.974883 5.821324 41 H 5.656973 9.384787 2.140186 9.782836 5.324187 42 H 1.081181 6.834408 4.883682 8.236857 3.149607 43 H 7.532335 1.079745 9.785389 2.942394 8.471195 44 H 3.132568 8.540014 5.760988 8.749210 1.080316 45 H 9.138183 2.733516 11.313530 2.160887 9.675663 46 H 7.405513 4.024587 8.792385 2.144887 7.173841 47 H 10.932711 5.075908 13.164980 3.406416 11.105850 48 H 9.554953 5.889508 11.091878 3.405840 9.030951 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076384 7.523525 8.388892 33 H 5.760576 4.917442 6.853116 6.159276 7.024219 34 H 6.967861 6.392486 8.195958 7.711664 8.523430 35 H 6.165420 4.640043 7.103090 5.822151 6.956040 36 H 7.644263 6.331766 8.697787 7.564964 8.663206 37 H 6.465348 5.532889 7.557264 6.772920 7.691348 38 H 6.941329 5.232766 7.797644 6.318423 7.526719 39 H 8.742541 6.938313 9.626661 8.016558 9.304288 40 H 11.146385 10.215076 12.380335 11.546060 12.563441 41 H 11.163747 9.421686 12.094710 10.501219 11.793718 42 H 9.253019 8.554374 10.402858 9.785232 10.644406 43 H 2.922146 4.302857 4.253107 5.302088 5.281331 44 H 9.922153 8.409826 10.686373 9.293995 10.398775 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348091 3.339764 0.000000 34 H 9.900873 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242457 4.689392 0.000000 36 H 9.946371 2.508469 4.738245 4.531342 1.778361 37 H 9.003858 2.491295 4.902255 4.834512 1.775070 38 H 8.704709 4.038027 2.551193 3.500765 3.436630 39 H 10.460689 4.280405 4.511958 4.671558 3.440651 40 H 13.928095 4.518465 6.127564 4.698528 6.484033 41 H 12.944107 5.765788 6.580100 6.222927 5.499924 42 H 11.950343 4.682614 3.642108 2.538436 6.704337 43 H 6.624264 5.171127 4.619721 5.177152 5.921568 44 H 11.423824 6.866483 4.775616 5.185165 7.119673 45 H 4.588548 6.831615 5.976397 6.978695 6.622288 46 H 4.604824 5.577378 4.406045 5.887800 3.796982 47 H 2.671638 8.955055 7.753325 9.040016 8.118674 48 H 2.672689 8.057882 6.640584 8.249614 6.050733 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016274 6.225301 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217101 6.996832 4.581952 5.353536 4.200154 43 H 6.845618 5.663557 6.590821 8.268687 9.346260 44 H 7.142183 8.295277 3.774000 4.624579 6.596617 45 H 7.947766 6.665657 7.467796 9.247820 11.186746 46 H 5.509425 4.938346 4.305917 5.913596 9.449600 47 H 9.680446 8.464386 8.834304 10.687381 13.290143 48 H 7.817185 7.195473 6.406353 7.993916 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426379 7.483070 0.000000 44 H 5.531119 4.165460 9.327005 0.000000 45 H 11.601971 9.283016 2.275975 10.376393 0.000000 46 H 8.397905 7.972693 4.767847 7.614182 4.292868 47 H 13.148665 11.233820 4.712740 11.635862 2.464323 48 H 10.445783 10.201519 6.321597 9.276677 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186694618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3674 2952. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 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 0.000000113 -0.000003008 -0.000001671 2 9 0.000000053 -0.000002329 -0.000000931 3 9 0.000000137 0.000001185 -0.000001135 4 8 0.000000003 0.000001326 0.000000460 5 7 -0.000000135 -0.000001120 0.000002644 6 7 0.000000048 -0.000000205 -0.000001141 7 7 -0.000000107 0.000000389 0.000003055 8 7 -0.000000147 -0.000001415 0.000004101 9 7 -0.000000013 0.000002623 0.000001237 10 6 0.000000048 0.000000019 -0.000000207 11 6 0.000000134 -0.000000450 -0.000001713 12 6 -0.000000103 -0.000001441 0.000001008 13 6 0.000000130 0.000000360 -0.000000337 14 6 0.000000198 0.000001035 -0.000002780 15 6 0.000000009 -0.000000995 -0.000001463 16 6 -0.000000035 -0.000000867 -0.000000846 17 6 -0.000000025 0.000001825 -0.000000315 18 6 0.000000065 -0.000001080 -0.000000897 19 6 0.000000018 -0.000000604 -0.000001109 20 6 0.000000061 0.000002126 -0.000000454 21 6 -0.000000528 -0.000001694 0.000002919 22 6 -0.000000028 -0.000002621 -0.000001176 23 6 0.000000064 0.000000904 -0.000000945 24 6 0.000000046 -0.000000309 -0.000000465 25 6 -0.000000343 0.000000162 0.000004321 26 6 0.000000038 -0.000001082 -0.000000536 27 6 0.000000047 0.000001262 0.000000058 28 6 0.000000064 -0.000000287 -0.000000270 29 6 0.000000122 0.000002040 0.000000519 30 6 0.000000020 0.000001212 0.000000444 31 6 -0.000000194 0.000001948 0.000000944 32 1 0.000000102 -0.000001365 -0.000002209 33 1 -0.000000074 -0.000001313 0.000001424 34 1 -0.000000082 -0.000002448 0.000000598 35 1 0.000000166 0.000001909 -0.000002294 36 1 0.000000202 0.000001444 -0.000003006 37 1 0.000000255 0.000000651 -0.000003916 38 1 -0.000000080 0.000001501 0.000001548 39 1 0.000000039 0.000002771 0.000000079 40 1 0.000000067 -0.000001558 -0.000001417 41 1 0.000000091 0.000003296 -0.000000344 42 1 -0.000000138 -0.000003016 0.000002354 43 1 0.000000013 -0.000003569 -0.000001163 44 1 -0.000000276 0.000000954 0.000005157 45 1 0.000000017 -0.000002281 -0.000000993 46 1 -0.000000008 0.000001860 0.000000112 47 1 -0.000000039 -0.000000943 -0.000000199 48 1 -0.000000013 0.000003201 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001478 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 0.000000037 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 43 DE= 6.37D-12 DEPred=-3.30D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00255 0.00299 0.00379 0.00589 0.00715 Eigenvalues --- 0.00887 0.00992 0.01278 0.01450 0.01499 Eigenvalues --- 0.01658 0.01814 0.01918 0.02093 0.02112 Eigenvalues --- 0.02149 0.02156 0.02183 0.02188 0.02195 Eigenvalues --- 0.02201 0.02210 0.02214 0.02237 0.02240 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02472 Eigenvalues --- 0.02508 0.02694 0.02786 0.03655 0.04015 Eigenvalues --- 0.04730 0.04898 0.05196 0.05542 0.05644 Eigenvalues --- 0.05651 0.05768 0.05941 0.06711 0.06903 Eigenvalues --- 0.07519 0.08187 0.08272 0.09270 0.12654 Eigenvalues --- 0.14616 0.15586 0.15923 0.15960 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16027 0.16077 0.16111 0.16272 0.17097 Eigenvalues --- 0.17691 0.19452 0.20935 0.22015 0.22272 Eigenvalues --- 0.22609 0.22920 0.23458 0.24045 0.24106 Eigenvalues --- 0.24386 0.24627 0.24907 0.25008 0.25146 Eigenvalues --- 0.25326 0.25724 0.25926 0.26371 0.27585 Eigenvalues --- 0.28578 0.28658 0.29371 0.30301 0.31600 Eigenvalues --- 0.32575 0.33101 0.33715 0.34073 0.34489 Eigenvalues --- 0.34554 0.34575 0.34671 0.34885 0.35206 Eigenvalues --- 0.35444 0.35478 0.35496 0.35566 0.35596 Eigenvalues --- 0.35643 0.35723 0.35937 0.36088 0.36256 Eigenvalues --- 0.37002 0.39996 0.40671 0.42034 0.42549 Eigenvalues --- 0.43050 0.44023 0.44771 0.45815 0.46376 Eigenvalues --- 0.46641 0.46766 0.47416 0.47497 0.47693 Eigenvalues --- 0.47964 0.49218 0.49607 0.50245 0.52375 Eigenvalues --- 0.52875 0.53807 0.55295 0.56707 0.61673 Eigenvalues --- 0.64071 0.65507 1.29623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.76637933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54737740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12556 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00000 0.00000 -0.80307 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00001 -0.00001 1.05276 D12 3.12416 -0.00000 0.00000 -0.00001 -0.00001 3.12415 D13 1.96262 -0.00000 0.00000 -0.00002 -0.00002 1.96261 D14 -2.24570 -0.00000 0.00000 -0.00002 -0.00002 -2.24571 D15 -0.17431 -0.00000 0.00000 -0.00002 -0.00002 -0.17433 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12805 0.00000 0.00000 0.00001 0.00001 0.12806 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82686 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18433 0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25911 D44 -0.85066 0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83204 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00000 -0.00000 1.26082 D48 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19038 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D59 1.03373 -0.00000 0.00000 0.00000 0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86274 0.00000 0.00000 -0.00000 -0.00000 1.86274 D64 -1.27690 0.00000 0.00000 -0.00000 -0.00000 -1.27691 D65 -2.26087 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0.00000 0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95270 0.00000 0.00000 0.00002 0.00002 -2.95268 D90 0.18925 0.00000 0.00000 0.00002 0.00002 0.18927 D91 0.19866 0.00000 0.00000 0.00002 0.00002 0.19869 D92 -2.94257 0.00000 0.00000 0.00002 0.00002 -2.94255 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.516676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571561 2.611227 2 9 0 -3.549525 -0.897117 1.751083 3 9 0 -6.947288 -0.978538 -1.464774 4 8 0 -0.786408 0.288432 -1.238362 5 7 0 -2.180525 2.002264 0.773472 6 7 0 1.563256 -1.046929 0.241375 7 7 0 -1.974235 2.736717 -0.338717 8 7 0 -3.798887 3.473445 0.762220 9 7 0 8.678224 0.816127 -1.719462 10 6 0 -1.504053 -0.188472 -0.127704 11 6 0 -0.870761 -1.550153 0.279596 12 6 0 -1.369836 0.828212 1.031395 13 6 0 -2.977505 -0.400400 -0.488767 14 6 0 -0.778386 -2.495468 -0.920772 15 6 0 0.492173 -1.365263 0.895455 16 6 0 -3.933657 -0.749683 0.462340 17 6 0 -3.426571 -0.254434 -1.801819 18 6 0 2.659915 -0.941219 1.072565 19 6 0 -5.271455 -0.949379 0.170840 20 6 0 -4.760802 -0.446803 -2.148056 21 6 0 -3.278493 2.444673 1.407097 22 6 0 2.403267 -1.186805 2.393786 23 6 0 -5.659414 -0.790789 -1.151146 24 6 0 3.963371 -0.574834 0.487434 25 6 0 -2.968132 3.607880 -0.299712 26 6 0 5.148931 -0.668231 1.227434 27 6 0 4.018627 -0.123034 -0.836895 28 6 0 6.363555 -0.309418 0.665049 29 6 0 5.229474 0.236716 -1.409398 30 6 0 6.405821 0.145867 -0.657929 31 6 0 7.664670 0.517230 -1.246620 32 1 0 -1.528608 -1.982802 1.041223 33 1 0 -0.322146 1.130803 1.103926 34 1 0 -1.694227 0.405396 1.982311 35 1 0 -0.109020 -2.071973 -1.670109 36 1 0 -1.764322 -2.646641 -1.366301 37 1 0 -0.385593 -3.463923 -0.603875 38 1 0 -1.010267 1.228966 -1.350748 39 1 0 -2.700456 0.008079 -2.562256 40 1 0 -5.980414 -1.215603 0.944464 41 1 0 -5.107670 -0.334466 -3.168010 42 1 0 -3.645465 1.993845 2.318710 43 1 0 3.080932 -1.154934 3.233788 44 1 0 -3.090139 4.364752 -1.060857 45 1 0 5.128737 -1.036580 2.247588 46 1 0 3.098620 -0.057401 -1.405978 47 1 0 7.280467 -0.384625 1.238675 48 1 0 5.271296 0.588889 -2.434008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430975 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970459 3.352058 6.051194 2.988020 0.000000 6 N 2.561594 5.333122 8.680149 3.081190 4.857634 7 N 5.886855 4.478119 6.308913 2.866077 1.348681 8 N 7.036580 4.487966 5.889999 4.818887 2.187143 9 N 9.348774 12.825666 15.730299 9.491532 11.204199 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567252 2.871542 6.372062 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828643 14 C 3.955738 4.168063 6.375921 2.801968 5.006601 15 C 1.746457 4.157713 7.814462 2.987080 4.300981 16 C 5.213304 1.352832 3.584427 3.724949 3.277726 17 C 6.213518 3.612655 3.610177 2.753661 3.643822 18 C 2.536444 6.246557 9.936692 4.327767 5.673043 19 C 6.521852 2.337722 2.341901 4.861448 4.316157 20 C 7.363724 4.107707 2.351667 4.142936 4.603377 21 C 5.810740 3.370362 5.781529 4.225910 1.342661 22 C 1.716613 5.994390 10.117546 5.053993 5.814356 23 C 7.468295 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625240 11.091284 5.126793 6.668637 25 C 7.005995 4.983851 6.182740 4.081632 2.085677 26 C 4.704224 8.717209 12.396080 6.497969 7.813998 27 C 4.970669 8.035779 11.017142 4.839302 6.748308 28 C 6.078994 9.989695 13.496755 7.423096 8.851945 29 C 6.288887 9.399204 12.237379 6.018535 7.924025 30 C 6.759236 10.295633 13.424635 7.217021 8.900588 31 C 8.193565 11.693791 14.689936 8.454178 10.159427 32 H 2.793053 2.401400 6.053979 3.302404 4.046905 33 H 3.272996 3.866167 7.412156 2.532082 2.078995 34 H 3.201778 2.278626 6.433687 3.348216 2.061011 35 H 4.394176 4.992186 6.928180 2.493345 5.182821 36 H 4.823984 3.995732 5.445678 3.096342 5.134606 37 H 3.898085 4.705825 7.069239 3.826669 5.915917 38 H 5.159407 4.537556 6.335164 0.973319 2.545546 39 H 6.413115 4.488340 4.495939 2.344114 3.920992 40 H 6.937546 2.580948 2.606813 5.831342 4.982275 41 H 8.317339 5.190557 2.588443 4.773348 5.437258 42 H 5.663008 2.947722 5.835396 4.871899 2.129291 43 H 2.453565 6.799106 11.075775 6.086029 6.610899 44 H 7.964209 5.983754 6.602386 4.685624 3.126261 45 H 4.431681 8.693572 12.633899 6.992599 8.051889 46 H 4.896162 7.407428 10.088222 3.903990 6.071375 47 H 6.783164 10.854213 14.494495 8.465411 9.768523 48 H 7.114327 9.875732 12.356781 6.181879 8.234999 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911920 12.996091 0.000000 10 C 3.206486 2.970240 4.412240 10.354790 0.000000 11 C 2.485786 4.469588 5.834671 10.038855 1.555997 12 C 3.569779 2.425880 3.601388 10.417815 1.547634 13 C 4.644311 3.297055 4.152868 11.783487 1.531778 14 C 2.988669 5.398575 6.898103 10.051469 2.545149 15 C 1.294750 4.942933 6.468697 8.866097 2.533102 16 C 5.509377 4.078727 4.235907 12.894633 2.562437 17 C 5.449869 3.632758 4.539824 12.152322 2.550115 18 C 1.380113 6.082292 7.829540 6.863215 4.398398 19 C 6.835771 4.971782 4.698890 14.187452 3.855052 20 C 6.786991 4.601463 4.976277 13.505040 3.841220 21 C 6.082165 2.198692 1.321003 12.465577 3.526713 22 C 2.314747 6.482524 7.927588 7.765670 4.756231 23 C 7.360142 5.165645 5.030530 14.438595 4.321718 24 C 2.458449 6.848654 8.758808 5.388413 5.515469 25 C 6.518704 1.322225 1.354964 12.060148 4.072518 26 C 3.738019 8.048975 9.870834 4.831503 6.806524 27 C 2.836387 6.658885 8.752449 4.834541 5.568413 28 C 4.875068 8.933376 10.844110 3.508623 7.908371 29 C 4.220657 7.699986 9.833801 3.510802 6.867598 30 C 5.067736 8.777228 10.827080 2.596134 7.934673 31 C 6.472092 9.932718 12.007822 1.157675 9.263664 32 H 3.327948 4.937275 5.916303 10.937769 2.141638 33 H 3.006867 2.718378 4.206241 9.438071 2.157383 34 H 3.968791 3.301610 3.915500 11.020869 2.200229 35 H 2.738795 5.326831 7.091051 9.249822 2.805835 36 H 4.026969 5.484573 6.791577 11.007372 2.764862 37 H 3.217813 6.406406 7.851361 10.085442 3.493748 38 H 3.786500 2.055907 4.156768 9.704289 1.936180 39 H 5.210819 3.594021 4.926201 11.438426 2.719753 40 H 7.578242 5.772076 5.174886 15.036625 4.716180 41 H 7.525475 5.220679 5.626706 13.909458 4.717079 42 H 6.379060 3.225955 2.153002 13.021795 3.915750 43 H 3.357013 7.311802 8.652309 7.729776 5.766781 44 H 7.255080 2.101720 2.149503 12.309381 4.911038 45 H 4.091168 8.448607 10.111831 5.636388 7.096140 46 H 2.459732 5.888973 8.046338 5.656262 4.778678 47 H 5.841212 9.893455 11.741542 3.485126 8.892315 48 H 4.856248 7.842265 10.040157 3.488462 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885262 18 C 3.669506 4.401304 5.874585 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798652 2.529242 3.432104 6.006206 5.384730 22 C 3.914215 4.489177 6.154694 4.777218 2.434979 23 C 5.055181 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541438 7.011360 5.306236 3.583362 25 C 5.598202 3.471735 4.012747 6.513951 6.175296 26 C 6.157343 6.691196 8.309997 6.564044 4.720324 27 C 5.214339 5.781947 7.010278 5.352271 4.120685 28 C 7.350056 7.825200 9.412490 7.635506 5.970010 29 C 6.577117 7.061036 8.282994 6.618003 5.506424 30 C 7.530211 7.986255 9.400736 7.658888 6.298234 31 C 8.913865 9.322466 10.708514 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898679 4.204958 3.016096 35 H 2.157289 4.159190 3.523909 1.090369 2.728184 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746035 39 H 3.721826 3.918864 2.131424 3.557608 4.902521 40 H 5.163577 5.044023 3.425809 5.672588 6.474502 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941345 2.862580 3.749735 6.234446 5.516277 43 H 4.949679 5.347218 7.150622 5.826812 3.494812 44 H 6.458216 4.454669 4.800693 7.240611 7.035139 45 H 6.334882 6.869355 8.579250 6.860100 4.840871 46 H 4.563491 5.166450 6.154529 4.605515 3.714924 47 H 8.289801 8.737373 10.402418 8.606043 6.867342 48 H 7.047270 7.494727 8.532607 6.957140 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394955 4.195742 6.844039 4.125509 4.816325 22 C 6.639139 7.242888 1.368139 7.993699 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114461 25 C 4.527838 4.169407 7.365620 5.127897 4.803175 26 C 9.115120 9.104221 2.508726 10.477590 10.471188 27 C 8.082049 7.508616 2.482249 9.381045 8.882699 28 C 10.308612 10.096287 3.779178 11.663072 11.475354 29 C 9.404220 8.678844 3.761689 10.685199 10.040838 30 C 10.438478 9.906799 4.267104 11.757772 11.281188 31 C 11.791811 11.131906 5.705547 13.095933 12.495371 32 H 2.764046 3.830458 4.316202 3.979251 4.793524 33 H 4.121999 4.472101 3.631383 5.449172 5.724150 34 H 2.942715 4.213791 4.647533 4.232424 5.214409 35 H 4.574236 3.785095 4.058062 5.594644 4.950625 36 H 3.412975 2.945404 5.332017 4.188495 3.798595 37 H 4.592676 4.580769 4.295300 5.549303 5.534435 38 H 3.968444 2.870970 4.904323 5.021767 4.184545 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325073 4.699089 7.065783 3.989957 5.210828 43 H 7.553119 8.277429 2.212196 8.898667 9.537216 44 H 5.402694 4.690319 8.109743 5.874965 5.208088 45 H 9.241018 9.497513 2.735847 10.605871 10.838474 46 H 7.309089 6.540155 2.667728 8.563886 7.903976 47 H 11.246890 11.131137 4.656919 12.609916 12.508636 48 H 9.742267 8.761492 4.632127 10.968186 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814953 0.000000 23 C 4.762521 8.816473 0.000000 24 C 7.899861 2.538230 9.763687 0.000000 25 C 2.088677 7.687383 5.226493 8.133906 0.000000 26 C 8.985763 3.027865 11.067655 1.400670 9.300753 27 C 8.054600 3.765407 9.706139 1.400365 7.938708 28 C 10.055085 4.409333 12.168897 2.421337 10.166433 29 C 9.230017 4.947531 10.940308 2.420661 8.932910 30 C 10.165372 5.206671 12.111585 2.792280 9.999242 31 C 11.424100 6.621076 13.388475 4.230739 11.113290 32 H 4.774777 4.233518 4.826069 5.696568 5.926724 33 H 3.249332 3.803014 6.104449 4.653484 3.886818 34 H 2.645642 4.415186 5.193470 5.933289 4.133566 35 H 6.317820 4.859049 5.719933 4.845698 6.504863 36 H 5.992156 5.799843 4.319980 6.366725 6.458003 37 H 6.879273 4.684973 5.937874 5.333974 7.534748 38 H 3.772069 5.613350 5.072852 5.600865 3.255325 39 H 4.693280 7.213743 3.374146 7.351666 4.260202 40 H 4.572967 8.508083 2.162195 9.974885 5.821323 41 H 5.656953 9.384788 2.140186 9.782834 5.324176 42 H 1.081181 6.834423 4.883654 8.236873 3.149607 43 H 7.532347 1.079745 9.785392 2.942393 8.471198 44 H 3.132568 8.540015 5.760984 8.749212 1.080316 45 H 9.138220 2.733520 11.313533 2.160887 9.675693 46 H 7.405494 4.024584 8.792381 2.144887 7.173813 47 H 10.932746 5.075909 13.164982 3.406415 11.105877 48 H 9.554942 5.889506 11.091875 3.405840 9.030930 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808252 6.144744 8.076382 7.523528 8.388892 33 H 5.760595 4.917438 6.853133 6.159275 7.024227 34 H 6.967878 6.392484 8.195973 7.711665 8.523438 35 H 6.165412 4.640051 7.103083 5.822159 6.956039 36 H 7.644255 6.331774 8.697779 7.564971 8.663205 37 H 6.465334 5.532900 7.557252 6.772929 7.691346 38 H 6.941333 5.232755 7.797648 6.318415 7.526717 39 H 8.742541 6.938309 9.626660 8.016554 9.304285 40 H 11.146390 10.215075 12.380339 11.546059 12.563442 41 H 11.163745 9.421683 12.094708 10.501215 11.793715 42 H 9.253050 8.554375 10.402889 9.785235 10.644424 43 H 2.922149 4.302853 4.253108 5.302084 5.281328 44 H 9.922170 8.409812 10.686390 9.293982 10.398778 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348099 3.339763 0.000000 34 H 9.900881 2.572269 1.783362 0.000000 35 H 8.204485 3.061781 4.242460 4.689394 0.000000 36 H 9.946370 2.508469 4.738246 4.531341 1.778361 37 H 9.003856 2.491295 4.902256 4.834513 1.775070 38 H 8.704708 4.038027 2.551190 3.500764 3.436632 39 H 10.460686 4.280408 4.511957 4.671557 3.440651 40 H 13.928097 4.518466 6.127565 4.698528 6.484029 41 H 12.944103 5.765791 6.580099 6.222926 5.499922 42 H 11.950361 4.682604 3.642114 2.538438 6.704327 43 H 6.624261 5.171128 4.619723 5.177158 5.921567 44 H 11.423828 6.866481 4.775615 5.185165 7.119669 45 H 4.588548 6.831610 5.976423 6.978718 6.622273 46 H 4.604824 5.577383 4.406028 5.887789 3.797002 47 H 2.671638 8.955052 7.753348 9.040036 8.118663 48 H 2.672688 8.057886 6.640575 8.249609 6.050747 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058463 4.609626 2.411442 0.000000 40 H 5.016268 6.225297 5.995522 4.955059 0.000000 41 H 4.446379 6.218224 4.747155 2.505785 4.295408 42 H 6.217083 6.996821 4.581946 5.353516 4.200130 43 H 6.845619 5.663557 6.590816 8.268686 9.346265 44 H 7.142179 8.295273 3.773997 4.624570 6.596618 45 H 7.947752 6.665634 7.467804 9.247820 11.186752 46 H 5.509441 4.938370 4.305896 5.913590 9.449596 47 H 9.680435 8.464369 8.834312 10.687381 13.290149 48 H 7.817197 7.195490 6.406340 7.993911 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137033 0.000000 43 H 10.426380 7.483087 0.000000 44 H 5.531110 4.165461 9.327005 0.000000 45 H 11.601970 9.283058 2.275984 10.376421 0.000000 46 H 8.397900 7.972678 4.767842 7.614150 4.292868 47 H 13.148663 11.233859 4.712743 11.635888 2.464324 48 H 10.445778 10.201513 6.321592 9.276652 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188605962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2826 2479. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000038 -0.000003016 -0.000001693 2 9 0.000000002 -0.000002319 -0.000001032 3 9 0.000000050 0.000001173 -0.000001166 4 8 -0.000000005 0.000001403 0.000000466 5 7 -0.000000202 -0.000001032 0.000002298 6 7 0.000000055 -0.000000171 -0.000001047 7 7 -0.000000333 0.000000095 0.000003422 8 7 -0.000000343 -0.000000993 0.000004161 9 7 -0.000000031 0.000002633 0.000001237 10 6 -0.000000034 0.000000009 -0.000000085 11 6 0.000000073 -0.000000381 -0.000001704 12 6 -0.000000073 -0.000001262 0.000001099 13 6 -0.000000027 0.000000322 -0.000000418 14 6 0.000000204 0.000000983 -0.000002805 15 6 0.000000144 -0.000001061 -0.000001477 16 6 0.000000104 -0.000000836 -0.000000843 17 6 0.000000097 0.000001831 -0.000000168 18 6 0.000000034 -0.000001082 -0.000000965 19 6 0.000000072 -0.000000609 -0.000001068 20 6 0.000000079 0.000002145 -0.000000512 21 6 -0.000000002 -0.000002078 0.000002901 22 6 0.000000052 -0.000002648 -0.000001221 23 6 0.000000083 0.000000900 -0.000000882 24 6 0.000000006 -0.000000276 -0.000000476 25 6 -0.000000186 0.000000078 0.000004164 26 6 -0.000000026 -0.000001085 -0.000000544 27 6 -0.000000027 0.000001218 0.000000099 28 6 -0.000000009 -0.000000331 -0.000000021 29 6 -0.000000057 0.000001984 0.000000457 30 6 -0.000000005 0.000001223 0.000000399 31 6 0.000000071 0.000002007 0.000000845 32 1 0.000000124 -0.000001338 -0.000002229 33 1 -0.000000153 -0.000001345 0.000001444 34 1 -0.000000065 -0.000002472 0.000000540 35 1 0.000000175 0.000001917 -0.000002292 36 1 0.000000224 0.000001444 -0.000002985 37 1 0.000000263 0.000000656 -0.000003928 38 1 -0.000000071 0.000001459 0.000001516 39 1 0.000000034 0.000002758 0.000000080 40 1 0.000000059 -0.000001562 -0.000001407 41 1 0.000000071 0.000003297 -0.000000377 42 1 -0.000000223 -0.000002983 0.000002392 43 1 0.000000007 -0.000003560 -0.000001160 44 1 -0.000000329 0.000001032 0.000005136 45 1 0.000000026 -0.000002231 -0.000000996 46 1 0.000000038 0.000001819 0.000000116 47 1 0.000000014 -0.000000906 -0.000000172 48 1 0.000000001 0.000003187 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001475 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 0.000000044 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 44 DE= -2.23D-11 DEPred=-6.52D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00200 0.00289 0.00392 0.00599 0.00710 Eigenvalues --- 0.00894 0.00998 0.01291 0.01451 0.01501 Eigenvalues --- 0.01667 0.01815 0.01921 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02183 0.02188 0.02195 Eigenvalues --- 0.02202 0.02210 0.02214 0.02237 0.02242 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02475 Eigenvalues --- 0.02510 0.02713 0.02787 0.03655 0.04021 Eigenvalues --- 0.04734 0.04898 0.05193 0.05542 0.05650 Eigenvalues --- 0.05655 0.05770 0.05943 0.06769 0.06965 Eigenvalues --- 0.07526 0.08212 0.08288 0.09278 0.12658 Eigenvalues --- 0.14626 0.15606 0.15926 0.15967 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16020 0.16079 0.16132 0.16281 0.17115 Eigenvalues --- 0.17676 0.19503 0.20942 0.22017 0.22285 Eigenvalues --- 0.22619 0.22954 0.23463 0.24045 0.24105 Eigenvalues --- 0.24366 0.24615 0.24908 0.25006 0.25173 Eigenvalues --- 0.25362 0.25693 0.25954 0.26375 0.27620 Eigenvalues --- 0.28603 0.28680 0.29383 0.30397 0.31606 Eigenvalues --- 0.32524 0.33106 0.33728 0.34090 0.34490 Eigenvalues --- 0.34559 0.34576 0.34678 0.34882 0.35219 Eigenvalues --- 0.35463 0.35482 0.35503 0.35571 0.35599 Eigenvalues --- 0.35647 0.35726 0.35936 0.36095 0.36252 Eigenvalues --- 0.37071 0.39977 0.40668 0.42053 0.42560 Eigenvalues --- 0.43059 0.44036 0.44835 0.45873 0.46436 Eigenvalues --- 0.46651 0.46737 0.47410 0.47518 0.47693 Eigenvalues --- 0.47993 0.49470 0.49641 0.50329 0.52456 Eigenvalues --- 0.52899 0.53807 0.55270 0.56701 0.61677 Eigenvalues --- 0.64056 0.65534 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.97053376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00272247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 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0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.102482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571587 2.611215 2 9 0 -3.549521 -0.897119 1.751080 3 9 0 -6.947295 -0.978530 -1.464767 4 8 0 -0.786412 0.288427 -1.238372 5 7 0 -2.180516 2.002258 0.773473 6 7 0 1.563253 -1.046934 0.241369 7 7 0 -1.974237 2.736708 -0.338719 8 7 0 -3.798850 3.473470 0.762260 9 7 0 8.678219 0.816145 -1.719451 10 6 0 -1.504054 -0.188478 -0.127713 11 6 0 -0.870764 -1.550161 0.279582 12 6 0 -1.369831 0.828203 1.031389 13 6 0 -2.977508 -0.400401 -0.488772 14 6 0 -0.778388 -2.495471 -0.920790 15 6 0 0.492169 -1.365276 0.895443 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426577 -0.254434 -1.801822 18 6 0 2.659910 -0.941227 1.072561 19 6 0 -5.271457 -0.949376 0.170842 20 6 0 -4.760810 -0.446799 -2.148055 21 6 0 -3.278460 2.444688 1.407124 22 6 0 2.403260 -1.186825 2.393780 23 6 0 -5.659420 -0.790785 -1.151143 24 6 0 3.963366 -0.574834 0.487434 25 6 0 -2.968117 3.607890 -0.299692 26 6 0 5.148918 -0.668174 1.227455 27 6 0 4.018631 -0.123086 -0.836912 28 6 0 6.363541 -0.309357 0.665073 29 6 0 5.229477 0.236668 -1.409413 30 6 0 6.405817 0.145875 -0.657923 31 6 0 7.664665 0.517244 -1.246612 32 1 0 -1.528612 -1.982813 1.041206 33 1 0 -0.322138 1.130789 1.103918 34 1 0 -1.694220 0.405384 1.982304 35 1 0 -0.109021 -2.071974 -1.670125 36 1 0 -1.764324 -2.646641 -1.366322 37 1 0 -0.385597 -3.463928 -0.603897 38 1 0 -1.010272 1.228962 -1.350757 39 1 0 -2.700463 0.008078 -2.562261 40 1 0 -5.980414 -1.215599 0.944469 41 1 0 -5.107681 -0.334462 -3.168009 42 1 0 -3.645421 1.993867 2.318745 43 1 0 3.080923 -1.154962 3.233783 44 1 0 -3.090127 4.364764 -1.060834 45 1 0 5.128718 -1.036477 2.247625 46 1 0 3.098631 -0.057495 -1.406010 47 1 0 7.280447 -0.384518 1.238716 48 1 0 5.271306 0.588801 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541222 4.239943 6.293880 0.000000 5 N 4.970459 3.352055 6.051198 2.988020 0.000000 6 N 2.561594 5.333117 8.680150 3.081192 4.857625 7 N 5.886859 4.478111 6.308905 2.866074 1.348681 8 N 7.036575 4.487982 5.890048 4.818901 2.187143 9 N 9.348776 12.825658 15.730302 9.491531 11.204181 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347735 2.385729 3.818253 12 C 3.567252 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168069 6.375926 2.801966 5.006602 15 C 1.746457 4.157709 7.814460 2.987084 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277726 17 C 6.213516 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246549 9.936690 4.327770 5.673031 19 C 6.521845 2.337722 2.341901 4.861448 4.316158 20 C 7.363720 4.107708 2.351667 4.142937 4.603382 21 C 5.810732 3.370378 5.781568 4.225922 1.342661 22 C 1.716613 5.994380 10.117541 5.053998 5.814348 23 C 7.468289 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625231 11.091284 5.126794 6.668622 25 C 7.005995 4.983853 6.182759 4.081641 2.085677 26 C 4.704224 8.717192 12.396078 6.497963 7.813956 27 C 4.970671 8.035779 11.017146 4.839312 6.748322 28 C 6.078994 9.989679 13.496754 7.423090 8.851906 29 C 6.288890 9.399202 12.237384 6.018543 7.924034 30 C 6.759238 10.295625 13.424637 7.217021 8.900571 31 C 8.193567 11.693783 14.689939 8.454178 10.159410 32 H 2.793051 2.401401 6.053975 3.302403 4.046906 33 H 3.272999 3.866165 7.412157 2.532083 2.078995 34 H 3.201774 2.278623 6.433686 3.348216 2.061011 35 H 4.394175 4.992191 6.928188 2.493343 5.182820 36 H 4.823982 3.995742 5.445684 3.096338 5.134608 37 H 3.898083 4.705831 7.069242 3.826667 5.915917 38 H 5.159415 4.537554 6.335161 0.973319 2.545548 39 H 6.413116 4.488339 4.495939 2.344114 3.920997 40 H 6.937536 2.580947 2.606814 5.831342 4.982275 41 H 8.317336 5.190557 2.588443 4.773349 5.437263 42 H 5.662995 2.947751 5.835450 4.871913 2.129291 43 H 2.453564 6.799094 11.075769 6.086035 6.610893 44 H 7.964212 5.983754 6.602402 4.685632 3.126261 45 H 4.431681 8.693551 12.633896 6.992590 8.051829 46 H 4.896166 7.407436 10.088230 3.904013 6.071419 47 H 6.783164 10.854192 14.494492 8.465401 9.768468 48 H 7.114330 9.875736 12.356789 6.181891 8.235025 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032605 2.254814 0.000000 9 N 7.611742 10.911911 12.996057 0.000000 10 C 3.206484 2.970237 4.412256 10.354785 0.000000 11 C 2.485787 4.469585 5.834684 10.038855 1.555997 12 C 3.569769 2.425880 3.601390 10.417800 1.547634 13 C 4.644311 3.297048 4.152898 11.783486 1.531778 14 C 2.988672 5.398570 6.898124 10.051472 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533103 16 C 5.509375 4.078718 4.235935 12.894629 2.562437 17 C 5.449871 3.632753 4.539865 12.152326 2.550116 18 C 1.380113 6.082288 7.829522 6.863216 4.398396 19 C 6.835770 4.971773 4.698928 14.187450 3.855052 20 C 6.786993 4.601457 4.976325 13.505045 3.841220 21 C 6.082154 2.198691 1.321003 12.465545 3.526727 22 C 2.314747 6.482525 7.927570 7.765672 4.756230 23 C 7.360143 5.165637 5.030577 14.438597 4.321718 24 C 2.458449 6.848647 8.758784 5.388414 5.515466 25 C 6.518700 1.322225 1.354963 12.060128 4.072525 26 C 3.738023 8.048941 9.870773 4.831503 6.806513 27 C 2.836382 6.658910 8.752460 4.834542 5.568418 28 C 4.875070 8.933345 10.844049 3.508624 7.908361 29 C 4.220653 7.700005 9.833806 3.510803 6.867601 30 C 5.067736 8.777220 10.827050 2.596135 7.934669 31 C 6.472092 9.932710 12.007790 1.157675 9.263659 32 H 3.327948 4.937271 5.916318 10.937769 2.141638 33 H 3.006854 2.718383 4.206235 9.438053 2.157383 34 H 3.968779 3.301610 3.915499 11.020853 2.200228 35 H 2.738798 5.326827 7.091070 9.249824 2.805835 36 H 4.026971 5.484567 6.791606 11.007374 2.764862 37 H 3.217818 6.406402 7.851381 10.085448 3.493748 38 H 3.786502 2.055905 4.156780 9.704288 1.936180 39 H 5.210822 3.594017 4.926239 11.438431 2.719753 40 H 7.578239 5.772067 5.174919 15.036621 4.716179 41 H 7.525479 5.220674 5.626757 13.909466 4.717080 42 H 6.379047 3.225955 2.153001 13.021757 3.915767 43 H 3.357013 7.311806 8.652288 7.729781 5.766781 44 H 7.255078 2.101720 2.149503 12.309364 4.911044 45 H 4.091176 8.448555 10.111746 5.636387 7.096126 46 H 2.459722 5.889029 8.046387 5.656262 4.778693 47 H 5.841216 9.893408 11.741460 3.485127 8.892301 48 H 4.856241 7.842305 10.040187 3.488463 7.199222 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862194 4.489374 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401293 5.874584 4.267438 2.215917 19 C 4.442844 4.372987 2.449217 4.875422 5.823865 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798663 2.529243 3.432131 6.006223 5.384727 22 C 3.914215 4.489171 6.154692 4.777218 2.434979 23 C 5.055180 5.077907 2.789943 5.175276 6.508502 24 C 4.935917 5.541425 7.011358 5.306240 3.583361 25 C 5.598208 3.471736 4.012759 6.513961 6.175298 26 C 6.157348 6.691163 8.309990 6.564064 4.720327 27 C 5.214334 5.781955 7.010283 5.352256 4.120682 28 C 7.350059 7.825169 9.412483 7.635523 5.970012 29 C 6.577112 7.061040 8.282998 6.617990 5.506421 30 C 7.530211 7.986240 9.400735 7.658891 6.298234 31 C 8.913864 9.322451 10.708513 8.970383 7.718613 32 H 1.095456 2.815513 2.635177 2.162194 2.118054 33 H 2.857973 1.092922 3.454301 4.178202 2.633799 34 H 2.720569 1.090066 2.898678 4.204957 3.016090 35 H 2.157289 4.159187 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162968 4.697368 4.014530 1.092069 2.724488 38 H 3.225057 2.442235 2.695897 3.756334 3.746040 39 H 3.721825 3.918865 2.131423 3.557606 4.902522 40 H 5.163577 5.044022 3.425809 5.672595 6.474499 41 H 5.596005 5.740928 3.423491 5.335047 6.995180 42 H 4.941360 2.862581 3.749770 6.234470 5.516274 43 H 4.949678 5.347213 7.150620 5.826811 3.494812 44 H 6.458221 4.454670 4.800702 7.240620 7.035142 45 H 6.334892 6.869309 8.579241 6.860134 4.840877 46 H 4.563481 5.166480 6.154541 4.605480 3.714919 47 H 8.289807 8.737332 10.402409 8.606068 6.867345 48 H 7.047262 7.494744 8.532615 6.957115 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394982 4.195775 6.844018 4.125542 4.816363 22 C 6.639133 7.242888 1.368139 7.993692 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247836 9.114464 25 C 4.527846 4.169427 7.365611 5.127909 4.803196 26 C 9.115109 9.104220 2.508727 10.477582 10.471188 27 C 8.082052 7.508623 2.482250 9.381047 8.882706 28 C 10.308602 10.096287 3.779179 11.663064 11.475354 29 C 9.404221 8.678851 3.761690 10.685201 10.040845 30 C 10.438474 9.906802 4.267105 11.757770 11.281192 31 C 11.791806 11.131909 5.705548 13.095931 12.495376 32 H 2.764044 3.830454 4.316202 3.979248 4.793519 33 H 4.121998 4.472103 3.631369 5.449172 5.724152 34 H 2.942712 4.213791 4.647519 4.232422 5.214409 35 H 4.574243 3.785099 4.058065 5.594652 4.950631 36 H 3.412984 2.945404 5.332020 4.188504 3.798597 37 H 4.592681 4.580769 4.295306 5.549308 5.534436 38 H 3.968442 2.870967 4.904327 5.021764 4.184542 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325115 4.699130 7.065758 3.990007 5.210877 43 H 7.553112 8.277429 2.212197 8.898659 9.537214 44 H 5.402700 4.690336 8.109737 5.874974 5.208107 45 H 9.241004 9.497510 2.735848 10.605860 10.838473 46 H 7.309099 6.540167 2.667728 8.563894 7.903986 47 H 11.246877 11.131134 4.656919 12.609905 12.508635 48 H 9.742273 8.761502 4.632127 10.968192 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814933 0.000000 23 C 4.762560 8.816469 0.000000 24 C 7.899835 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226511 8.133892 0.000000 26 C 8.985705 3.027862 11.067652 1.400670 9.300707 27 C 8.054607 3.765412 9.706143 1.400365 7.938729 28 C 10.055028 4.409332 12.168895 2.421337 10.166387 29 C 9.230018 4.947536 10.940313 2.420661 8.932926 30 C 10.165342 5.206673 12.111586 2.792281 9.999225 31 C 11.424069 6.621079 13.388476 4.230740 11.113271 32 H 4.774790 4.233517 4.826064 5.696568 5.926730 33 H 3.249324 3.803008 6.104450 4.653467 3.886818 34 H 2.645640 4.415176 5.193469 5.933274 4.133565 35 H 6.317835 4.859049 5.719940 4.845701 6.504872 36 H 5.992181 5.799843 4.319986 6.366728 6.458016 37 H 6.879288 4.684975 5.937877 5.333981 7.534757 38 H 3.772078 5.613357 5.072849 5.600867 3.255333 39 H 4.693310 7.213745 3.374146 7.351670 4.260223 40 H 4.572997 8.508073 2.162196 9.974879 5.821332 41 H 5.656992 9.384788 2.140186 9.782839 5.324200 42 H 1.081181 6.834396 4.883707 8.236842 3.149606 43 H 7.532325 1.079745 9.785387 2.942395 8.471192 44 H 3.132568 8.540011 5.760999 8.749202 1.080316 45 H 9.138140 2.733512 11.313528 2.160887 9.675625 46 H 7.405534 4.024591 8.792390 2.144887 7.173870 47 H 10.932671 5.075906 13.164977 3.406416 11.105813 48 H 9.554964 5.889511 11.091882 3.405840 9.030970 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144738 8.076386 7.523523 8.388892 33 H 5.760554 4.917448 6.853095 6.159279 7.024209 34 H 6.967844 6.392489 8.195941 7.711666 8.523422 35 H 6.165431 4.640034 7.103099 5.822144 6.956041 36 H 7.644274 6.331758 8.697795 7.564957 8.663208 37 H 6.465365 5.532879 7.557279 6.772912 7.691352 38 H 6.941320 5.232775 7.797635 6.318430 7.526717 39 H 8.742542 6.938318 9.626662 8.016562 9.304291 40 H 11.146379 10.215076 12.380329 11.546060 12.563438 41 H 11.163749 9.421691 12.094713 10.501223 11.793722 42 H 9.252987 8.554376 10.402826 9.785230 10.644388 43 H 2.922143 4.302862 4.253105 5.302093 5.281333 44 H 9.922126 8.409838 10.686346 9.294004 10.398764 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874592 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348081 3.339764 0.000000 34 H 9.900865 2.572270 1.783362 0.000000 35 H 8.204487 3.061781 4.242454 4.689391 0.000000 36 H 9.946373 2.508469 4.738244 4.531342 1.778361 37 H 9.003862 2.491295 4.902253 4.834512 1.775070 38 H 8.704707 4.038027 2.551195 3.500766 3.436630 39 H 10.460692 4.280404 4.511959 4.671557 3.440654 40 H 13.928092 4.518463 6.127564 4.698526 6.484036 41 H 12.944110 5.765786 6.580101 6.222926 5.499928 42 H 11.950323 4.682623 3.642103 2.538436 6.704346 43 H 6.624266 5.171126 4.619720 5.177148 5.921568 44 H 11.423812 6.866486 4.775616 5.185165 7.119679 45 H 4.588547 6.831621 5.976366 6.978670 6.622306 46 H 4.604824 5.577373 4.406066 5.887813 3.796960 47 H 2.671639 8.955058 7.753298 9.039995 8.118688 48 H 2.672689 8.057878 6.640594 8.249621 6.050719 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058457 4.609623 2.411440 0.000000 40 H 5.016278 6.225303 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295409 42 H 6.217118 6.996843 4.581957 5.353552 4.200178 43 H 6.845618 5.663557 6.590826 8.268689 9.346254 44 H 7.142190 8.295282 3.774004 4.624590 6.596624 45 H 7.947784 6.665686 7.467783 9.247821 11.186738 46 H 5.509408 4.938321 4.305939 5.913603 9.449603 47 H 9.680459 8.464409 8.834292 10.687381 13.290135 48 H 7.817172 7.195455 6.406366 7.993922 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137082 0.000000 43 H 10.426380 7.483056 0.000000 44 H 5.531133 4.165460 9.327002 0.000000 45 H 11.601974 9.282972 2.275964 10.376354 0.000000 46 H 8.397910 7.972711 4.767854 7.614214 4.292868 47 H 13.148667 11.233778 4.712736 11.635824 2.464322 48 H 10.445789 10.201528 6.321603 9.276699 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891415 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183556252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3003 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000254 -0.000003012 -0.000001633 2 9 -0.000000001 -0.000002319 -0.000001057 3 9 0.000000098 0.000001188 -0.000001146 4 8 -0.000000010 0.000001376 0.000000488 5 7 0.000000131 -0.000001102 0.000002591 6 7 0.000000378 -0.000000183 -0.000001286 7 7 -0.000000142 0.000000408 0.000003216 8 7 -0.000000373 -0.000001407 0.000003974 9 7 0.000000060 0.000002653 0.000001169 10 6 -0.000000081 0.000000045 -0.000000198 11 6 0.000000111 -0.000000508 -0.000001760 12 6 -0.000000224 -0.000001407 0.000000985 13 6 0.000000104 0.000000338 -0.000000218 14 6 0.000000199 0.000001097 -0.000002724 15 6 -0.000000399 -0.000001040 -0.000001329 16 6 -0.000000027 -0.000000861 -0.000000929 17 6 0.000000098 0.000001814 -0.000000114 18 6 0.000000304 -0.000001077 -0.000000667 19 6 0.000000208 -0.000000585 -0.000000989 20 6 0.000000046 0.000002131 -0.000000505 21 6 -0.000000522 -0.000001685 0.000002953 22 6 -0.000000074 -0.000002526 -0.000001426 23 6 0.000000009 0.000000873 -0.000000925 24 6 -0.000000117 -0.000000310 -0.000000579 25 6 -0.000000243 0.000000156 0.000004289 26 6 -0.000000232 -0.000001116 -0.000000578 27 6 0.000000051 0.000001156 0.000000385 28 6 0.000000242 -0.000000321 -0.000000130 29 6 -0.000000188 0.000002083 0.000000363 30 6 -0.000000222 0.000001125 0.000000605 31 6 0.000000194 0.000002030 0.000000845 32 1 0.000000132 -0.000001384 -0.000002250 33 1 -0.000000103 -0.000001324 0.000001399 34 1 -0.000000029 -0.000002410 0.000000561 35 1 0.000000174 0.000001905 -0.000002318 36 1 0.000000195 0.000001447 -0.000003018 37 1 0.000000265 0.000000620 -0.000003901 38 1 -0.000000063 0.000001463 0.000001532 39 1 0.000000024 0.000002764 0.000000018 40 1 0.000000035 -0.000001551 -0.000001463 41 1 0.000000074 0.000003297 -0.000000371 42 1 -0.000000127 -0.000003064 0.000002414 43 1 -0.000000055 -0.000003580 -0.000001214 44 1 -0.000000265 0.000000927 0.000005164 45 1 0.000000040 -0.000002299 -0.000001016 46 1 0.000000010 0.000001889 0.000000112 47 1 0.000000007 -0.000000943 -0.000000243 48 1 0.000000056 0.000003232 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000078 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 45 DE= 3.59D-11 DEPred=-2.10D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00253 0.00322 0.00381 0.00588 0.00713 Eigenvalues --- 0.00884 0.00991 0.01279 0.01454 0.01499 Eigenvalues --- 0.01655 0.01815 0.01919 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02183 0.02188 0.02195 Eigenvalues --- 0.02201 0.02210 0.02214 0.02237 0.02242 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02470 Eigenvalues --- 0.02508 0.02709 0.02786 0.03654 0.04014 Eigenvalues --- 0.04754 0.04898 0.05198 0.05542 0.05642 Eigenvalues --- 0.05650 0.05769 0.05937 0.06677 0.06889 Eigenvalues --- 0.07521 0.08212 0.08275 0.09270 0.12651 Eigenvalues --- 0.14622 0.15578 0.15923 0.15963 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16032 0.16080 0.16120 0.16290 0.17100 Eigenvalues --- 0.17688 0.19463 0.20949 0.22018 0.22279 Eigenvalues --- 0.22615 0.22920 0.23450 0.24046 0.24099 Eigenvalues --- 0.24386 0.24634 0.24904 0.25008 0.25144 Eigenvalues --- 0.25334 0.25743 0.25927 0.26372 0.27594 Eigenvalues --- 0.28563 0.28632 0.29375 0.30335 0.31603 Eigenvalues --- 0.32582 0.33147 0.33697 0.34068 0.34490 Eigenvalues --- 0.34564 0.34576 0.34678 0.34886 0.35221 Eigenvalues --- 0.35461 0.35479 0.35494 0.35561 0.35604 Eigenvalues --- 0.35638 0.35721 0.35936 0.36100 0.36264 Eigenvalues --- 0.37010 0.39978 0.40661 0.42058 0.42567 Eigenvalues --- 0.43048 0.44017 0.44745 0.45891 0.46389 Eigenvalues --- 0.46643 0.46736 0.47408 0.47516 0.47684 Eigenvalues --- 0.47985 0.49382 0.49601 0.50183 0.52410 Eigenvalues --- 0.52889 0.53814 0.55258 0.56716 0.61661 Eigenvalues --- 0.64281 0.65640 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.00758204D-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= 2.53396851D-03 Quartic linear search produced a step of -0.80881. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04999 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 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A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 -0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 -0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 -0.00000 0.00000 -0.80308 D7 1.32071 0.00000 0.00000 -0.00000 0.00000 1.32071 D8 3.02905 -0.00000 -0.00001 -0.00000 -0.00001 3.02903 D9 0.01517 -0.00000 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0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 -0.00000 0.00000 -0.00000 -3.03556 D49 0.10956 0.00000 -0.00000 0.00000 -0.00000 0.10956 D50 1.19039 0.00000 -0.00000 0.00000 -0.00000 1.19038 D51 -1.94768 0.00000 -0.00000 0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 -0.00000 0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 -0.00000 0.00000 -0.00000 2.21683 D54 1.10989 0.00000 -0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D59 1.03373 -0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 0.00000 -0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 0.00000 -0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 -0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 0.00000 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-0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.370615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571558 2.611226 2 9 0 -3.549525 -0.897117 1.751082 3 9 0 -6.947289 -0.978535 -1.464775 4 8 0 -0.786408 0.288431 -1.238363 5 7 0 -2.180524 2.002262 0.773474 6 7 0 1.563256 -1.046934 0.241373 7 7 0 -1.974237 2.736714 -0.338716 8 7 0 -3.798880 3.473449 0.762233 9 7 0 8.678223 0.816128 -1.719461 10 6 0 -1.504053 -0.188474 -0.127705 11 6 0 -0.870761 -1.550155 0.279593 12 6 0 -1.369835 0.828210 1.031395 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778386 -2.495469 -0.920776 15 6 0 0.492172 -1.365266 0.895452 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426571 -0.254434 -1.801820 18 6 0 2.659914 -0.941219 1.072564 19 6 0 -5.271456 -0.949378 0.170839 20 6 0 -4.760803 -0.446801 -2.148057 21 6 0 -3.278486 2.444674 1.407106 22 6 0 2.403264 -1.186801 2.393785 23 6 0 -5.659415 -0.790788 -1.151147 24 6 0 3.963370 -0.574834 0.487433 25 6 0 -2.968131 3.607880 -0.299705 26 6 0 5.148928 -0.668220 1.227438 27 6 0 4.018628 -0.123046 -0.836899 28 6 0 6.363552 -0.309407 0.665053 29 6 0 5.229475 0.236705 -1.409402 30 6 0 6.405821 0.145867 -0.657929 31 6 0 7.664670 0.517231 -1.246619 32 1 0 -1.528608 -1.982805 1.041219 33 1 0 -0.322144 1.130799 1.103924 34 1 0 -1.694224 0.405392 1.982311 35 1 0 -0.109021 -2.071973 -1.670113 36 1 0 -1.764322 -2.646642 -1.366306 37 1 0 -0.385592 -3.463924 -0.603880 38 1 0 -1.010269 1.228965 -1.350749 39 1 0 -2.700456 0.008079 -2.562257 40 1 0 -5.980415 -1.215601 0.944463 41 1 0 -5.107671 -0.334464 -3.168012 42 1 0 -3.645454 1.993848 2.318721 43 1 0 3.080928 -1.154926 3.233788 44 1 0 -3.090140 4.364753 -1.060849 45 1 0 5.128733 -1.036560 2.247595 46 1 0 3.098623 -0.057421 -1.405985 47 1 0 7.280463 -0.384605 1.238683 48 1 0 5.271299 0.588869 -2.434015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970451 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333123 8.680150 3.081191 4.857635 7 N 5.886849 4.478115 6.308909 2.866076 1.348681 8 N 7.036571 4.487967 5.890009 4.818891 2.187143 9 N 9.348775 12.825666 15.730299 9.491531 11.204197 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567245 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168065 6.375922 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536444 6.246556 9.936691 4.327766 5.673039 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810730 3.370364 5.781538 4.225913 1.342661 22 C 1.716613 5.994387 10.117544 5.053990 5.814348 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625239 11.091284 5.126792 6.668634 25 C 7.005987 4.983848 6.182741 4.081634 2.085677 26 C 4.704224 8.717206 12.396079 6.497967 7.813989 27 C 4.970669 8.035780 11.017142 4.839303 6.748312 28 C 6.078994 9.989692 13.496755 7.423094 8.851937 29 C 6.288888 9.399205 12.237379 6.018536 7.924028 30 C 6.759236 10.295633 13.424635 7.217020 8.900586 31 C 8.193565 11.693791 14.689937 8.454178 10.159425 32 H 2.793053 2.401401 6.053979 3.302404 4.046905 33 H 3.272989 3.866167 7.412156 2.532081 2.078995 34 H 3.201769 2.278627 6.433689 3.348215 2.061011 35 H 4.394179 4.992187 6.928180 2.493345 5.182821 36 H 4.823985 3.995734 5.445680 3.096343 5.134607 37 H 3.898090 4.705828 7.069241 3.826668 5.915917 38 H 5.159404 4.537555 6.335161 0.973319 2.545547 39 H 6.413113 4.488339 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437260 42 H 5.662996 2.947727 5.835411 4.871903 2.129291 43 H 2.453565 6.799102 11.075773 6.086025 6.610889 44 H 7.964202 5.983750 6.602384 4.685626 3.126261 45 H 4.431681 8.693568 12.633898 6.992596 8.051876 46 H 4.896163 7.407431 10.088223 3.903995 6.071386 47 H 6.783164 10.854209 14.494494 8.465408 9.768512 48 H 7.114327 9.875734 12.356783 6.181882 8.235006 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611743 10.911921 12.996087 0.000000 10 C 3.206487 2.970239 4.412244 10.354789 0.000000 11 C 2.485787 4.469587 5.834673 10.038856 1.555997 12 C 3.569779 2.425880 3.601389 10.417813 1.547634 13 C 4.644312 3.297052 4.152875 11.783487 1.531777 14 C 2.988668 5.398573 6.898107 10.051469 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078722 4.235911 12.894633 2.562437 17 C 5.449869 3.632756 4.539834 12.152322 2.550115 18 C 1.380113 6.082291 7.829535 6.863215 4.398397 19 C 6.835772 4.971777 4.698896 14.187452 3.855052 20 C 6.786992 4.601460 4.976288 13.505040 3.841220 21 C 6.082165 2.198692 1.321003 12.465572 3.526716 22 C 2.314747 6.482519 7.927577 7.765670 4.756227 23 C 7.360143 5.165641 5.030539 14.438595 4.321718 24 C 2.458449 6.848654 8.758804 5.388413 5.515468 25 C 6.518706 1.322225 1.354964 12.060148 4.072519 26 C 3.738020 8.048969 9.870821 4.831504 6.806521 27 C 2.836387 6.658892 8.752453 4.834542 5.568415 28 C 4.875068 8.933372 10.844098 3.508624 7.908369 29 C 4.220657 7.699993 9.833804 3.510803 6.867599 30 C 5.067736 8.777229 10.827076 2.596135 7.934672 31 C 6.472092 9.932720 12.007818 1.157675 9.263664 32 H 3.327948 4.937273 5.916306 10.937769 2.141638 33 H 3.006867 2.718379 4.206240 9.438068 2.157383 34 H 3.968790 3.301610 3.915500 11.020866 2.200229 35 H 2.738794 5.326830 7.091056 9.249823 2.805834 36 H 4.026968 5.484572 6.791584 11.007373 2.764862 37 H 3.217811 6.406405 7.851366 10.085441 3.493748 38 H 3.786503 2.055907 4.156772 9.704291 1.936180 39 H 5.210819 3.594020 4.926211 11.438426 2.719753 40 H 7.578242 5.772071 5.174890 15.036625 4.716179 41 H 7.525476 5.220676 5.626718 13.909459 4.717079 42 H 6.379059 3.225955 2.153002 13.021788 3.915754 43 H 3.357013 7.311794 8.652294 7.729777 5.766777 44 H 7.255083 2.101720 2.149503 12.309382 4.911039 45 H 4.091169 8.448597 10.111813 5.636388 7.096137 46 H 2.459731 5.888987 8.046350 5.656262 4.778682 47 H 5.841212 9.893447 11.741526 3.485127 8.892312 48 H 4.856247 7.842277 10.040167 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401301 5.874584 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432110 6.006210 5.384728 22 C 3.914215 4.489170 6.154691 4.777220 2.434979 23 C 5.055181 5.077907 2.789944 5.175273 6.508503 24 C 4.935917 5.541435 7.011359 5.306237 3.583361 25 C 5.598203 3.471735 4.012748 6.513953 6.175296 26 C 6.157344 6.691189 8.309995 6.564048 4.720325 27 C 5.214338 5.781949 7.010278 5.352268 4.120685 28 C 7.350056 7.825193 9.412489 7.635509 5.970010 29 C 6.577116 7.061038 8.282994 6.618000 5.506424 30 C 7.530211 7.986252 9.400736 7.658889 6.298234 31 C 8.913865 9.322464 10.708514 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523909 1.090369 2.728185 36 H 2.170188 4.240187 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756336 3.746036 39 H 3.721826 3.918865 2.131424 3.557606 4.902520 40 H 5.163578 5.044023 3.425809 5.672590 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941348 2.862580 3.749744 6.234452 5.516275 43 H 4.949679 5.347210 7.150619 5.826814 3.494812 44 H 6.458217 4.454669 4.800693 7.240613 7.035140 45 H 6.334883 6.869345 8.579248 6.860106 4.840871 46 H 4.563490 5.166457 6.154531 4.605508 3.714924 47 H 8.289802 8.737365 10.402416 8.606048 6.867343 48 H 7.047269 7.494732 8.532609 6.957135 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766022 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394960 4.195751 6.844033 4.125516 4.816335 22 C 6.639136 7.242886 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527837 4.169411 7.365617 5.127896 4.803178 26 C 9.115118 9.104220 2.508726 10.477588 10.471187 27 C 8.082050 7.508617 2.482249 9.381045 8.882700 28 C 10.308611 10.096286 3.779178 11.663070 11.475353 29 C 9.404221 8.678844 3.761689 10.685200 10.040838 30 C 10.438477 9.906798 4.267104 11.757772 11.281188 31 C 11.791810 11.131906 5.705547 13.095933 12.495371 32 H 2.764047 3.830457 4.316202 3.979251 4.793524 33 H 4.121999 4.472101 3.631379 5.449172 5.724150 34 H 2.942716 4.213792 4.647528 4.232425 5.214410 35 H 4.574237 3.785094 4.058064 5.594645 4.950625 36 H 3.412977 2.945404 5.332018 4.188497 3.798596 37 H 4.592678 4.580769 4.295301 5.549306 5.534436 38 H 3.968443 2.870968 4.904324 5.021765 4.184543 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325083 4.699100 7.065776 3.989970 5.210842 43 H 7.553116 8.277426 2.212196 8.898664 9.537213 44 H 5.402692 4.690321 8.109742 5.874962 5.208089 45 H 9.241015 9.497511 2.735847 10.605868 10.838472 46 H 7.309092 6.540157 2.667728 8.563888 7.903977 47 H 11.246888 11.131136 4.656919 12.609914 12.508635 48 H 9.742269 8.761494 4.632127 10.968188 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762530 8.816471 0.000000 24 C 7.899855 2.538230 9.763687 0.000000 25 C 2.088677 7.687376 5.226494 8.133904 0.000000 26 C 8.985750 3.027865 11.067654 1.400670 9.300745 27 C 8.054602 3.765408 9.706140 1.400365 7.938715 28 C 10.055073 4.409333 12.168897 2.421337 10.166426 29 C 9.230019 4.947532 10.940309 2.420661 8.932917 30 C 10.165367 5.206671 12.111585 2.792280 9.999242 31 C 11.424095 6.621077 13.388475 4.230740 11.113290 32 H 4.774780 4.233519 4.826069 5.696568 5.926725 33 H 3.249330 3.803007 6.104449 4.653480 3.886818 34 H 2.645641 4.415178 5.193471 5.933285 4.133566 35 H 6.317823 4.859051 5.719933 4.845699 6.504864 36 H 5.992162 5.799844 4.319981 6.366726 6.458006 37 H 6.879276 4.684977 5.937876 5.333974 7.534749 38 H 3.772072 5.613348 5.072850 5.600865 3.255327 39 H 4.693289 7.213740 3.374146 7.351665 4.260207 40 H 4.572972 8.508080 2.162195 9.974884 5.821321 41 H 5.656963 9.384786 2.140186 9.782834 5.324180 42 H 1.081181 6.834409 4.883669 8.236865 3.149607 43 H 7.532333 1.079745 9.785389 2.942393 8.471187 44 H 3.132568 8.540008 5.760983 8.749212 1.080316 45 H 9.138203 2.733519 11.313531 2.160887 9.675680 46 H 7.405503 4.024584 8.792382 2.144887 7.173827 47 H 10.932730 5.075909 13.164981 3.406416 11.105866 48 H 9.554949 5.889506 11.091876 3.405840 9.030942 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144743 8.076383 7.523527 8.388892 33 H 5.760587 4.917440 6.853125 6.159276 7.024224 34 H 6.967870 6.392485 8.195966 7.711665 8.523435 35 H 6.165416 4.640048 7.103087 5.822156 6.956040 36 H 7.644258 6.331771 8.697783 7.564968 8.663206 37 H 6.465339 5.532895 7.557256 6.772924 7.691346 38 H 6.941331 5.232760 7.797646 6.318419 7.526718 39 H 8.742540 6.938310 9.626659 8.016554 9.304285 40 H 11.146388 10.215076 12.380338 11.546060 12.563442 41 H 11.163744 9.421683 12.094708 10.501215 11.793715 42 H 9.253035 8.554375 10.402875 9.785235 10.644416 43 H 2.922148 4.302854 4.253107 5.302085 5.281329 44 H 9.922163 8.409820 10.686384 9.293991 10.398779 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348096 3.339764 0.000000 34 H 9.900878 2.572269 1.783362 0.000000 35 H 8.204486 3.061781 4.242458 4.689393 0.000000 36 H 9.946371 2.508469 4.738246 4.531342 1.778360 37 H 9.003856 2.491295 4.902255 4.834513 1.775070 38 H 8.704709 4.038027 2.551191 3.500765 3.436631 39 H 10.460687 4.280407 4.511957 4.671558 3.440650 40 H 13.928096 4.518467 6.127565 4.698529 6.484030 41 H 12.944103 5.765790 6.580099 6.222928 5.499921 42 H 11.950353 4.682608 3.642111 2.538437 6.704331 43 H 6.624262 5.171128 4.619714 5.177148 5.921570 44 H 11.423829 6.866482 4.775616 5.185165 7.119671 45 H 4.588548 6.831612 5.976411 6.978706 6.622279 46 H 4.604824 5.577381 4.406036 5.887794 3.796993 47 H 2.671638 8.955053 7.753337 9.040027 8.118668 48 H 2.672689 8.057884 6.640580 8.249612 6.050741 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058462 4.609625 2.411441 0.000000 40 H 5.016270 6.225300 5.995520 4.955059 0.000000 41 H 4.446379 6.218224 4.747153 2.505785 4.295408 42 H 6.217092 6.996826 4.581950 5.353527 4.200142 43 H 6.845621 5.663562 6.590813 8.268683 9.346262 44 H 7.142182 8.295275 3.773999 4.624574 6.596614 45 H 7.947758 6.665643 7.467800 9.247818 11.186750 46 H 5.509435 4.938359 4.305906 5.913591 9.449598 47 H 9.680440 8.464375 8.834308 10.687380 13.290146 48 H 7.817192 7.195481 6.406347 7.993912 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137048 0.000000 43 H 10.426377 7.483070 0.000000 44 H 5.531113 4.165461 9.326996 0.000000 45 H 11.601969 9.283038 2.275982 10.376409 0.000000 46 H 8.397901 7.972685 4.767843 7.614166 4.292868 47 H 13.148663 11.233841 4.712742 11.635878 2.464324 48 H 10.445779 10.201517 6.321593 9.276667 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189529043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000003064 -0.000001711 2 9 0.000000020 -0.000002322 -0.000001014 3 9 0.000000051 0.000001167 -0.000001161 4 8 -0.000000027 0.000001394 0.000000410 5 7 -0.000000309 -0.000001079 0.000002298 6 7 0.000000088 -0.000000043 -0.000001081 7 7 -0.000000198 0.000000189 0.000003325 8 7 -0.000000373 -0.000001188 0.000004089 9 7 -0.000000012 0.000002636 0.000001241 10 6 -0.000000022 0.000000027 -0.000000090 11 6 0.000000094 -0.000000424 -0.000001694 12 6 -0.000000075 -0.000001274 0.000001093 13 6 -0.000000010 0.000000317 -0.000000423 14 6 0.000000180 0.000001006 -0.000002803 15 6 0.000000003 -0.000001033 -0.000001404 16 6 0.000000093 -0.000000819 -0.000000860 17 6 0.000000107 0.000001818 -0.000000166 18 6 0.000000089 -0.000001054 -0.000000876 19 6 0.000000067 -0.000000612 -0.000001056 20 6 0.000000079 0.000002138 -0.000000517 21 6 -0.000000060 -0.000001958 0.000003018 22 6 0.000000050 -0.000002696 -0.000001256 23 6 0.000000086 0.000000904 -0.000000883 24 6 0.000000013 -0.000000307 -0.000000493 25 6 -0.000000165 0.000000133 0.000004234 26 6 -0.000000061 -0.000001025 -0.000000556 27 6 0.000000010 0.000001159 0.000000119 28 6 0.000000008 -0.000000371 -0.000000010 29 6 -0.000000086 0.000002022 0.000000449 30 6 -0.000000036 0.000001210 0.000000425 31 6 0.000000057 0.000002011 0.000000826 32 1 0.000000127 -0.000001357 -0.000002233 33 1 -0.000000136 -0.000001332 0.000001461 34 1 -0.000000079 -0.000002449 0.000000532 35 1 0.000000179 0.000001915 -0.000002295 36 1 0.000000222 0.000001450 -0.000002993 37 1 0.000000259 0.000000647 -0.000003917 38 1 -0.000000051 0.000001461 0.000001533 39 1 0.000000025 0.000002765 0.000000080 40 1 0.000000056 -0.000001562 -0.000001410 41 1 0.000000067 0.000003297 -0.000000375 42 1 -0.000000220 -0.000002982 0.000002362 43 1 0.000000007 -0.000003600 -0.000001184 44 1 -0.000000315 0.000000999 0.000005145 45 1 0.000000036 -0.000002250 -0.000000997 46 1 0.000000039 0.000001851 0.000000110 47 1 0.000000018 -0.000000922 -0.000000189 48 1 0.000000014 0.000003206 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 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 46 DE= -2.00D-11 DEPred=-3.37D-11 R= 5.94D-01 Trust test= 5.94D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00201 0.00286 0.00380 0.00597 0.00722 Eigenvalues --- 0.00892 0.00996 0.01301 0.01451 0.01502 Eigenvalues --- 0.01669 0.01815 0.01920 0.02093 0.02113 Eigenvalues --- 0.02149 0.02156 0.02184 0.02188 0.02196 Eigenvalues --- 0.02202 0.02210 0.02214 0.02237 0.02243 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02474 Eigenvalues --- 0.02510 0.02718 0.02787 0.03657 0.04019 Eigenvalues --- 0.04737 0.04898 0.05200 0.05543 0.05644 Eigenvalues --- 0.05650 0.05768 0.05949 0.06765 0.06964 Eigenvalues --- 0.07514 0.08224 0.08289 0.09276 0.12660 Eigenvalues --- 0.14625 0.15601 0.15929 0.15975 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16029 0.16086 0.16141 0.16313 0.17123 Eigenvalues --- 0.17696 0.19477 0.20952 0.22018 0.22285 Eigenvalues --- 0.22618 0.22974 0.23465 0.24049 0.24111 Eigenvalues --- 0.24384 0.24634 0.24909 0.25008 0.25180 Eigenvalues --- 0.25341 0.25735 0.25958 0.26369 0.27610 Eigenvalues --- 0.28589 0.28691 0.29377 0.30414 0.31605 Eigenvalues --- 0.32579 0.33161 0.33714 0.34076 0.34489 Eigenvalues --- 0.34566 0.34578 0.34690 0.34886 0.35224 Eigenvalues --- 0.35468 0.35483 0.35514 0.35574 0.35604 Eigenvalues --- 0.35646 0.35725 0.35936 0.36107 0.36261 Eigenvalues --- 0.37041 0.39996 0.40659 0.42065 0.42575 Eigenvalues --- 0.43060 0.44043 0.44794 0.45915 0.46475 Eigenvalues --- 0.46645 0.46740 0.47414 0.47522 0.47686 Eigenvalues --- 0.48014 0.49615 0.49741 0.50373 0.52521 Eigenvalues --- 0.52925 0.53810 0.55287 0.56711 0.61676 Eigenvalues --- 0.64241 0.65698 1.29732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.77907988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65976 0.34024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 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0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 -0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 -0.00000 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0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 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 0.000011 0.000004 NO Predicted change in Energy=-8.339291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571586 2.611220 2 9 0 -3.549520 -0.897115 1.751086 3 9 0 -6.947295 -0.978531 -1.464759 4 8 0 -0.786411 0.288425 -1.238370 5 7 0 -2.180516 2.002263 0.773467 6 7 0 1.563254 -1.046930 0.241373 7 7 0 -1.974225 2.736715 -0.338723 8 7 0 -3.798868 3.473455 0.762221 9 7 0 8.678219 0.816149 -1.719452 10 6 0 -1.504053 -0.188476 -0.127709 11 6 0 -0.870763 -1.550158 0.279590 12 6 0 -1.369830 0.828209 1.031389 13 6 0 -2.977507 -0.400401 -0.488767 14 6 0 -0.778389 -2.495472 -0.920780 15 6 0 0.492170 -1.365272 0.895450 16 6 0 -3.933656 -0.749681 0.462344 17 6 0 -3.426577 -0.254435 -1.801817 18 6 0 2.659912 -0.941226 1.072564 19 6 0 -5.271456 -0.949375 0.170849 20 6 0 -4.760810 -0.446801 -2.148049 21 6 0 -3.278477 2.444679 1.407097 22 6 0 2.403265 -1.186826 2.393782 23 6 0 -5.659420 -0.790785 -1.151136 24 6 0 3.963368 -0.574834 0.487435 25 6 0 -2.968116 3.607884 -0.299714 26 6 0 5.148925 -0.668212 1.227443 27 6 0 4.018626 -0.123048 -0.836897 28 6 0 6.363548 -0.309394 0.665060 29 6 0 5.229472 0.236708 -1.409399 30 6 0 6.405817 0.145878 -0.657923 31 6 0 7.664665 0.517247 -1.246612 32 1 0 -1.528611 -1.982808 1.041215 33 1 0 -0.322139 1.130795 1.103917 34 1 0 -1.694220 0.405394 1.982306 35 1 0 -0.109020 -2.071977 -1.670115 36 1 0 -1.764324 -2.646641 -1.366311 37 1 0 -0.385598 -3.463929 -0.603884 38 1 0 -1.010266 1.228961 -1.350755 39 1 0 -2.700464 0.008076 -2.562257 40 1 0 -5.980413 -1.215597 0.944476 41 1 0 -5.107682 -0.334464 -3.168003 42 1 0 -3.645449 1.993854 2.318711 43 1 0 3.080930 -1.154964 3.233784 44 1 0 -3.090121 4.364756 -1.060859 45 1 0 5.128730 -1.036549 2.247601 46 1 0 3.098621 -0.057429 -1.405986 47 1 0 7.280458 -0.384586 1.238692 48 1 0 5.271296 0.588871 -2.434013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541225 4.239943 6.293879 0.000000 5 N 4.970469 3.352060 6.051196 2.988019 0.000000 6 N 2.561594 5.333116 8.680150 3.081191 4.857624 7 N 5.886865 4.478122 6.308917 2.866075 1.348681 8 N 7.036590 4.487974 5.890010 4.818887 2.187143 9 N 9.348775 12.825658 15.730303 9.491531 11.204179 10 C 3.804050 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347736 2.385729 3.818254 12 C 3.567261 2.871542 6.372062 2.404901 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828644 14 C 3.955734 4.168067 6.375926 2.801965 5.006601 15 C 1.746457 4.157709 7.814461 2.987084 4.300979 16 C 5.213302 1.352832 3.584427 3.724949 3.277728 17 C 6.213519 3.612655 3.610177 2.753660 3.643823 18 C 2.536444 6.246550 9.936691 4.327771 5.673036 19 C 6.521848 2.337722 2.341901 4.861447 4.316159 20 C 7.363724 4.107707 2.351667 4.142936 4.603378 21 C 5.810748 3.370369 5.781535 4.225910 1.342661 22 C 1.716613 5.994384 10.117544 5.054001 5.814358 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625232 11.091285 5.126795 6.668624 25 C 7.006005 4.983857 6.182750 4.081632 2.085677 26 C 4.704224 8.717198 12.396080 6.497969 7.813977 27 C 4.970670 8.035774 11.017145 4.839305 6.748302 28 C 6.078994 9.989684 13.496756 7.423096 8.851923 29 C 6.288888 9.399198 12.237382 6.018536 7.924014 30 C 6.759237 10.295625 13.424637 7.217021 8.900570 31 C 8.193566 11.693783 14.689940 8.454178 10.159408 32 H 2.793051 2.401399 6.053976 3.302403 4.046908 33 H 3.273008 3.866166 7.412156 2.532083 2.078995 34 H 3.201785 2.278625 6.433685 3.348216 2.061011 35 H 4.394172 4.992189 6.928188 2.493343 5.182820 36 H 4.823980 3.995739 5.445684 3.096336 5.134606 37 H 3.898078 4.705827 7.069241 3.826667 5.915917 38 H 5.159416 4.537557 6.335166 0.973319 2.545545 39 H 6.413119 4.488339 4.495939 2.344114 3.920992 40 H 6.937540 2.580947 2.606813 5.831342 4.982277 41 H 8.317339 5.190557 2.588443 4.773348 5.437258 42 H 5.663015 2.947729 5.835402 4.871900 2.129291 43 H 2.453564 6.799099 11.075772 6.086038 6.610904 44 H 7.964219 5.983759 6.602397 4.685623 3.126261 45 H 4.431681 8.693560 12.633897 6.992599 8.051865 46 H 4.896163 7.407426 10.088227 3.903997 6.071378 47 H 6.783164 10.854200 14.494495 8.465410 9.768496 48 H 7.114328 9.875728 12.356786 6.181881 8.234992 6 7 8 9 10 6 N 0.000000 7 N 5.212124 0.000000 8 N 7.032603 2.254814 0.000000 9 N 7.611743 10.911899 12.996063 0.000000 10 C 3.206484 2.970240 4.412243 10.354785 0.000000 11 C 2.485787 4.469588 5.834673 10.038856 1.555997 12 C 3.569770 2.425880 3.601389 10.417800 1.547634 13 C 4.644310 3.297057 4.152874 11.783485 1.531778 14 C 2.988672 5.398573 6.898106 10.051474 2.545149 15 C 1.294750 4.942932 6.468696 8.866098 2.533103 16 C 5.509374 4.078730 4.235915 12.894629 2.562437 17 C 5.449871 3.632760 4.539830 12.152325 2.550115 18 C 1.380113 6.082286 7.829531 6.863216 4.398397 19 C 6.835770 4.971786 4.698900 14.187450 3.855052 20 C 6.786993 4.601466 4.976285 13.505045 3.841220 21 C 6.082155 2.198692 1.321003 12.465552 3.526715 22 C 2.314747 6.482528 7.927588 7.765671 4.756233 23 C 7.360143 5.165649 5.030540 14.438597 4.321718 24 C 2.458449 6.848642 8.758793 5.388414 5.515467 25 C 6.518695 1.322225 1.354964 12.060122 4.072519 26 C 3.738021 8.048954 9.870807 4.831504 6.806519 27 C 2.836385 6.658879 8.752441 4.834542 5.568412 28 C 4.875069 8.933354 10.844080 3.508624 7.908366 29 C 4.220655 7.699976 9.833788 3.510803 6.867596 30 C 5.067736 8.777210 10.827057 2.596135 7.934669 31 C 6.472092 9.932698 12.007796 1.157675 9.263660 32 H 3.327948 4.937276 5.916309 10.937770 2.141638 33 H 3.006855 2.718377 4.206240 9.438053 2.157383 34 H 3.968782 3.301610 3.915500 11.020854 2.200229 35 H 2.738797 5.326829 7.091054 9.249825 2.805835 36 H 4.026971 5.484571 6.791583 11.007376 2.764860 37 H 3.217820 6.406404 7.851365 10.085452 3.493748 38 H 3.786497 2.055905 4.156768 9.704282 1.936181 39 H 5.210822 3.594022 4.926205 11.438431 2.719753 40 H 7.578239 5.772080 5.174897 15.036621 4.716179 41 H 7.525479 5.220682 5.626713 13.909466 4.717079 42 H 6.379051 3.225955 2.153002 13.021771 3.915752 43 H 3.357013 7.311809 8.652312 7.729779 5.766785 44 H 7.255071 2.101720 2.149503 12.309353 4.911039 45 H 4.091171 8.448583 10.111799 5.636388 7.096135 46 H 2.459727 5.888977 8.046342 5.656262 4.778680 47 H 5.841213 9.893427 11.741506 3.485127 8.892309 48 H 4.856245 7.842260 10.040150 3.488463 7.199213 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862192 4.489374 17 C 3.541658 3.664612 1.395375 3.579298 4.885263 18 C 3.669506 4.401298 5.874585 4.267436 2.215917 19 C 4.442844 4.372987 2.449217 4.875420 5.823865 20 C 4.716280 4.820085 2.436296 4.643590 6.140055 21 C 4.798655 2.529242 3.432108 6.006209 5.384728 22 C 3.914215 4.489179 6.154694 4.777216 2.434979 23 C 5.055181 5.077906 2.789943 5.175276 6.508503 24 C 4.935917 5.541428 7.011359 5.306239 3.583361 25 C 5.598203 3.471735 4.012752 6.513953 6.175296 26 C 6.157345 6.691180 8.309994 6.564052 4.720326 27 C 5.214337 5.781941 7.010278 5.352269 4.120684 28 C 7.350057 7.825182 9.412487 7.635514 5.970011 29 C 6.577115 7.061028 8.282994 6.618001 5.506423 30 C 7.530211 7.986241 9.400735 7.658892 6.298234 31 C 8.913865 9.322451 10.708513 8.970385 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178203 2.633801 34 H 2.720571 1.090066 2.898678 4.204959 3.016093 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442232 2.695901 3.756334 3.746037 39 H 3.721826 3.918864 2.131423 3.557608 4.902523 40 H 5.163576 5.044022 3.425809 5.672593 6.474499 41 H 5.596006 5.740926 3.423491 5.335048 6.995181 42 H 4.941348 2.862580 3.749739 6.234452 5.516276 43 H 4.949679 5.347222 7.150623 5.826809 3.494812 44 H 6.458217 4.454669 4.800698 7.240612 7.035139 45 H 6.334886 6.869336 8.579247 6.860112 4.840873 46 H 4.563487 5.166451 6.154532 4.605506 3.714922 47 H 8.289804 8.737353 10.402414 8.606054 6.867344 48 H 7.047267 7.494722 8.532608 6.957135 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766026 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394961 4.195745 6.844030 4.125516 4.816329 22 C 6.639136 7.242891 1.368139 7.993695 8.514684 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247837 9.114464 25 C 4.527844 4.169413 7.365613 5.127905 4.803182 26 C 9.115114 9.104222 2.508726 10.477585 10.471190 27 C 8.082047 7.508620 2.482249 9.381044 8.882704 28 C 10.308606 10.096289 3.779178 11.663067 11.475356 29 C 9.404217 8.678848 3.761689 10.685198 10.040843 30 C 10.438474 9.906802 4.267105 11.757770 11.281192 31 C 11.791807 11.131909 5.705548 13.095931 12.495376 32 H 2.764044 3.830455 4.316202 3.979248 4.793521 33 H 4.121998 4.472102 3.631375 5.449171 5.724151 34 H 2.942713 4.213790 4.647525 4.232422 5.214407 35 H 4.574242 3.785101 4.058063 5.594651 4.950633 36 H 3.412981 2.945404 5.332018 4.188502 3.798597 37 H 4.592678 4.580769 4.295304 5.549305 5.534436 38 H 3.968446 2.870972 4.904325 5.021769 4.184547 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870518 3.398951 1.083164 42 H 3.325079 4.699092 7.065774 3.989964 5.210833 43 H 7.553116 8.277432 2.212196 8.898662 9.537217 44 H 5.402700 4.690325 8.109737 5.874974 5.208096 45 H 9.241011 9.497514 2.735847 10.605865 10.838475 46 H 7.309090 6.540161 2.667728 8.563888 7.903982 47 H 11.246883 11.131138 4.656919 12.609910 12.508638 48 H 9.742266 8.761497 4.632127 10.968187 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814952 0.000000 23 C 4.762528 8.816472 0.000000 24 C 7.899846 2.538230 9.763687 0.000000 25 C 2.088677 7.687386 5.226502 8.133893 0.000000 26 C 8.985738 3.027864 11.067654 1.400670 9.300729 27 C 8.054592 3.765409 9.706141 1.400365 7.938701 28 C 10.055058 4.409332 12.168897 2.421337 10.166406 29 C 9.230005 4.947533 10.940311 2.420661 8.932899 30 C 10.165351 5.206671 12.111587 2.792280 9.999221 31 C 11.424077 6.621078 13.388476 4.230740 11.113267 32 H 4.774783 4.233517 4.826065 5.696568 5.926728 33 H 3.249331 3.803018 6.104450 4.653471 3.886817 34 H 2.645642 4.415185 5.193468 5.933278 4.133566 35 H 6.317822 4.859046 5.719941 4.845700 6.504863 36 H 5.992161 5.799841 4.319985 6.366727 6.458005 37 H 6.879276 4.684971 5.937876 5.333981 7.534749 38 H 3.772068 5.613357 5.072854 5.600863 3.255324 39 H 4.693282 7.213748 3.374146 7.351671 4.260205 40 H 4.572974 8.508076 2.162195 9.974880 5.821332 41 H 5.656957 9.384790 2.140186 9.782840 5.324183 42 H 1.081181 6.834420 4.883660 8.236858 3.149607 43 H 7.532349 1.079745 9.785390 2.942393 8.471204 44 H 3.132568 8.540018 5.760994 8.749199 1.080316 45 H 9.138191 2.733517 11.313531 2.160887 9.675665 46 H 7.405496 4.024586 8.792385 2.144887 7.173817 47 H 10.932714 5.075908 13.164981 3.406416 11.105845 48 H 9.554935 5.889508 11.091879 3.405840 9.030924 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808254 6.144741 8.076384 7.523526 8.388892 33 H 5.760575 4.917430 6.853112 6.159264 7.024210 34 H 6.967861 6.392477 8.195955 7.711655 8.523424 35 H 6.165419 4.640047 7.103090 5.822156 6.956042 36 H 7.644263 6.331770 8.697787 7.564968 8.663208 37 H 6.465349 5.532899 7.557267 6.772930 7.691355 38 H 6.941326 5.232756 7.797640 6.318413 7.526711 39 H 8.742545 6.938316 9.626664 8.016560 9.304291 40 H 11.146383 10.215073 12.380333 11.546057 12.563438 41 H 11.163750 9.421690 12.094714 10.501222 11.793722 42 H 9.253025 8.554366 10.402862 9.785223 10.644403 43 H 2.922146 4.302856 4.253107 5.302088 5.281330 44 H 9.922146 8.409806 10.686362 9.293971 10.398757 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348081 3.339765 0.000000 34 H 9.900866 2.572273 1.783362 0.000000 35 H 8.204488 3.061781 4.242455 4.689393 0.000000 36 H 9.946374 2.508470 4.738244 4.531343 1.778360 37 H 9.003866 2.491294 4.902254 4.834514 1.775070 38 H 8.704701 4.038027 2.551190 3.500764 3.436630 39 H 10.460692 4.280405 4.511957 4.671556 3.440657 40 H 13.928093 4.518463 6.127564 4.698526 6.484036 41 H 12.944111 5.765787 6.580100 6.222924 5.499930 42 H 11.950338 4.682611 3.642113 2.538438 6.704331 43 H 6.624264 5.171126 4.619730 5.177159 5.921564 44 H 11.423803 6.866484 4.775614 5.185166 7.119669 45 H 4.588548 6.831615 5.976400 6.978698 6.622284 46 H 4.604825 5.577379 4.406029 5.887789 3.796990 47 H 2.671638 8.955055 7.753323 9.040016 8.118672 48 H 2.672689 8.057883 6.640568 8.249603 6.050740 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609625 2.411444 0.000000 40 H 5.016276 6.225300 5.995523 4.955059 0.000000 41 H 4.446380 6.218225 4.747157 2.505785 4.295408 42 H 6.217091 6.996826 4.581946 5.353518 4.200138 43 H 6.845616 5.663553 6.590826 8.268692 9.346258 44 H 7.142180 8.295274 3.773996 4.624574 6.596627 45 H 7.947764 6.665655 7.467796 9.247824 11.186744 46 H 5.509431 4.938360 4.305904 5.913598 9.449597 47 H 9.680445 8.464388 8.834301 10.687385 13.290141 48 H 7.817191 7.195486 6.406340 7.993918 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137037 0.000000 43 H 10.426383 7.483087 0.000000 44 H 5.531119 4.165461 9.327012 0.000000 45 H 11.601974 9.283028 2.275976 10.376393 0.000000 46 H 8.397908 7.972679 4.767847 7.614156 4.292868 47 H 13.148668 11.233827 4.712740 11.635854 2.464323 48 H 10.445787 10.201505 6.321597 9.276646 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619908 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187836774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3378 1635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000002903 -0.000001630 2 9 0.000000033 -0.000002327 -0.000000947 3 9 0.000000164 0.000001189 -0.000001143 4 8 0.000000063 0.000001364 0.000000539 5 7 -0.000000062 -0.000001040 0.000002430 6 7 -0.000000067 -0.000000343 -0.000001070 7 7 -0.000000315 0.000000230 0.000003248 8 7 -0.000000202 -0.000001177 0.000004204 9 7 -0.000000053 0.000002589 0.000001239 10 6 0.000000014 0.000000049 -0.000000242 11 6 0.000000143 -0.000000410 -0.000001719 12 6 -0.000000055 -0.000001352 0.000001055 13 6 0.000000088 0.000000346 -0.000000326 14 6 0.000000232 0.000000992 -0.000002797 15 6 0.000000186 -0.000001042 -0.000001578 16 6 -0.000000001 -0.000000875 -0.000000837 17 6 -0.000000026 0.000001836 -0.000000299 18 6 0.000000019 -0.000001091 -0.000000976 19 6 0.000000048 -0.000000610 -0.000001106 20 6 0.000000079 0.000002133 -0.000000469 21 6 -0.000000372 -0.000001853 0.000002871 22 6 -0.000000041 -0.000002600 -0.000001152 23 6 0.000000012 0.000000893 -0.000000943 24 6 0.000000072 -0.000000296 -0.000000445 25 6 -0.000000241 0.000000073 0.000004204 26 6 0.000000064 -0.000001070 -0.000000548 27 6 0.000000063 0.000001291 -0.000000004 28 6 0.000000042 -0.000000272 -0.000000305 29 6 0.000000146 0.000002001 0.000000548 30 6 0.000000040 0.000001216 0.000000414 31 6 -0.000000209 0.000001957 0.000000986 32 1 0.000000092 -0.000001333 -0.000002198 33 1 -0.000000087 -0.000001348 0.000001432 34 1 -0.000000084 -0.000002490 0.000000600 35 1 0.000000159 0.000001908 -0.000002279 36 1 0.000000199 0.000001431 -0.000003003 37 1 0.000000254 0.000000667 -0.000003925 38 1 -0.000000119 0.000001471 0.000001531 39 1 0.000000037 0.000002776 0.000000074 40 1 0.000000061 -0.000001562 -0.000001420 41 1 0.000000091 0.000003296 -0.000000343 42 1 -0.000000171 -0.000003015 0.000002386 43 1 0.000000021 -0.000003527 -0.000001120 44 1 -0.000000309 0.000000989 0.000005162 45 1 0.000000015 -0.000002261 -0.000000978 46 1 -0.000000010 0.000001850 0.000000124 47 1 -0.000000043 -0.000000937 -0.000000199 48 1 -0.000000012 0.000003186 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001474 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 0.000000055 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 47 DE= 4.00D-11 DEPred=-8.34D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00263 0.00287 0.00399 0.00578 0.00697 Eigenvalues --- 0.00887 0.00996 0.01269 0.01452 0.01502 Eigenvalues --- 0.01672 0.01816 0.01919 0.02093 0.02114 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02196 Eigenvalues --- 0.02202 0.02211 0.02215 0.02237 0.02242 Eigenvalues --- 0.02258 0.02273 0.02281 0.02301 0.02472 Eigenvalues --- 0.02509 0.02714 0.02786 0.03656 0.04014 Eigenvalues --- 0.04737 0.04898 0.05199 0.05542 0.05646 Eigenvalues --- 0.05650 0.05770 0.05949 0.06718 0.06880 Eigenvalues --- 0.07521 0.08225 0.08268 0.09278 0.12655 Eigenvalues --- 0.14618 0.15587 0.15924 0.15967 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16024 0.16081 0.16123 0.16295 0.17103 Eigenvalues --- 0.17686 0.19469 0.20976 0.22018 0.22287 Eigenvalues --- 0.22621 0.22967 0.23449 0.24048 0.24095 Eigenvalues --- 0.24351 0.24607 0.24912 0.25008 0.25158 Eigenvalues --- 0.25359 0.25714 0.25927 0.26379 0.27622 Eigenvalues --- 0.28573 0.28684 0.29387 0.30327 0.31613 Eigenvalues --- 0.32519 0.33220 0.33703 0.34087 0.34490 Eigenvalues --- 0.34559 0.34576 0.34658 0.34891 0.35217 Eigenvalues --- 0.35453 0.35480 0.35500 0.35570 0.35597 Eigenvalues --- 0.35646 0.35726 0.35934 0.36090 0.36273 Eigenvalues --- 0.37051 0.40004 0.40670 0.42060 0.42555 Eigenvalues --- 0.43045 0.44034 0.44782 0.45875 0.46472 Eigenvalues --- 0.46647 0.46754 0.47427 0.47513 0.47694 Eigenvalues --- 0.47997 0.49339 0.49640 0.50188 0.52451 Eigenvalues --- 0.52888 0.53815 0.55271 0.56715 0.61733 Eigenvalues --- 0.64349 0.65538 1.29648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.66515540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62880112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 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0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.529791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571527 2.611231 2 9 0 -3.549532 -0.897123 1.751075 3 9 0 -6.947279 -0.978552 -1.464800 4 8 0 -0.786406 0.288448 -1.238352 5 7 0 -2.180542 2.002263 0.773488 6 7 0 1.563260 -1.046928 0.241373 7 7 0 -1.974263 2.736717 -0.338702 8 7 0 -3.798902 3.473445 0.762256 9 7 0 8.678236 0.816083 -1.719476 10 6 0 -1.504054 -0.188464 -0.127700 11 6 0 -0.870758 -1.550145 0.279596 12 6 0 -1.369846 0.828214 1.031405 13 6 0 -2.977504 -0.400397 -0.488771 14 6 0 -0.778380 -2.495457 -0.920775 15 6 0 0.492175 -1.365252 0.895454 16 6 0 -3.933658 -0.749688 0.462330 17 6 0 -3.426564 -0.254430 -1.801825 18 6 0 2.659917 -0.941208 1.072564 19 6 0 -5.271454 -0.949390 0.170823 20 6 0 -4.760792 -0.446804 -2.148069 21 6 0 -3.278502 2.444671 1.407126 22 6 0 2.403266 -1.186775 2.393788 23 6 0 -5.659408 -0.790798 -1.151165 24 6 0 3.963376 -0.574833 0.487431 25 6 0 -2.968159 3.607881 -0.299685 26 6 0 5.148933 -0.668215 1.227437 27 6 0 4.018636 -0.123059 -0.836906 28 6 0 6.363558 -0.309414 0.665049 29 6 0 5.229485 0.236680 -1.409413 30 6 0 6.405829 0.145846 -0.657938 31 6 0 7.664680 0.517197 -1.246632 32 1 0 -1.528604 -1.982797 1.041221 33 1 0 -0.322157 1.130810 1.103939 34 1 0 -1.694235 0.405391 1.982318 35 1 0 -0.109018 -2.071957 -1.670112 36 1 0 -1.764316 -2.646635 -1.366303 37 1 0 -0.385581 -3.463911 -0.603880 38 1 0 -1.010276 1.228980 -1.350739 39 1 0 -2.700446 0.008089 -2.562258 40 1 0 -5.980416 -1.215619 0.944443 41 1 0 -5.107655 -0.334467 -3.168025 42 1 0 -3.645465 1.993841 2.318741 43 1 0 3.080929 -1.154894 3.233791 44 1 0 -3.090173 4.364755 -1.060827 45 1 0 5.128735 -1.036544 2.247598 46 1 0 3.098631 -0.057437 -1.405994 47 1 0 7.280469 -0.384609 1.238680 48 1 0 5.271311 0.588834 -2.434030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541203 4.239943 6.293880 0.000000 5 N 4.970437 3.352051 6.051196 2.988022 0.000000 6 N 2.561595 5.333130 8.680149 3.081193 4.857650 7 N 5.886836 4.478106 6.308900 2.866077 1.348681 8 N 7.036556 4.487964 5.890020 4.818898 2.187143 9 N 9.348775 12.825681 15.730299 9.491540 11.204238 10 C 3.804035 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347735 2.385729 3.818253 12 C 3.567232 2.871540 6.372064 2.404900 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955746 4.168061 6.375914 2.801973 5.006602 15 C 1.746458 4.157718 7.814462 2.987076 4.300982 16 C 5.213303 1.352832 3.584427 3.724949 3.277723 17 C 6.213512 3.612655 3.610177 2.753661 3.643826 18 C 2.536444 6.246565 9.936691 4.327763 5.673051 19 C 6.521853 2.337722 2.341901 4.861448 4.316155 20 C 7.363720 4.107707 2.351667 4.142937 4.603380 21 C 5.810715 3.370363 5.781551 4.225919 1.342661 22 C 1.716613 5.994395 10.117546 5.053981 5.814347 23 C 7.468295 3.589690 1.338742 4.991846 4.858805 24 C 3.983085 7.625250 11.091284 5.126793 6.668656 25 C 7.005973 4.983841 6.182739 4.081639 2.085677 26 C 4.704224 8.717217 12.396079 6.497966 7.814008 27 C 4.970669 8.035794 11.017141 4.839310 6.748345 28 C 6.078994 9.989705 13.496755 7.423096 8.851963 29 C 6.288888 9.399219 12.237378 6.018544 7.924066 30 C 6.759236 10.295647 13.424634 7.217026 8.900620 31 C 8.193565 11.693806 14.689936 8.454185 10.159464 32 H 2.793055 2.401401 6.053982 3.302404 4.046901 33 H 3.272972 3.866166 7.412156 2.532079 2.078995 34 H 3.201758 2.278627 6.433691 3.348215 2.061011 35 H 4.394184 4.992183 6.928167 2.493348 5.182824 36 H 4.823990 3.995726 5.445669 3.096351 5.134607 37 H 3.898099 4.705825 7.069234 3.826671 5.915917 38 H 5.159394 4.537553 6.335157 0.973319 2.545551 39 H 6.413108 4.488340 4.495939 2.344116 3.920998 40 H 6.937549 2.580948 2.606813 5.831342 4.982271 41 H 8.317335 5.190557 2.588443 4.773349 5.437262 42 H 5.662981 2.947732 5.835434 4.871909 2.129291 43 H 2.453564 6.799110 11.075775 6.086015 6.610885 44 H 7.964189 5.983742 6.602377 4.685630 3.126261 45 H 4.431681 8.693578 12.633898 6.992593 8.051887 46 H 4.896163 7.407444 10.088222 3.904004 6.071422 47 H 6.783164 10.854221 14.494495 8.465409 9.768535 48 H 7.114328 9.875749 12.356781 6.181893 8.235051 6 7 8 9 10 6 N 0.000000 7 N 5.212152 0.000000 8 N 7.032630 2.254814 0.000000 9 N 7.611742 10.911971 12.996136 0.000000 10 C 3.206492 2.970236 4.412248 10.354801 0.000000 11 C 2.485786 4.469586 5.834676 10.038855 1.555997 12 C 3.569793 2.425880 3.601389 10.417843 1.547634 13 C 4.644314 3.297044 4.152881 11.783494 1.531777 14 C 2.988663 5.398573 6.898112 10.051459 2.545149 15 C 1.294749 4.942935 6.468700 8.866098 2.533102 16 C 5.509382 4.078713 4.235914 12.894642 2.562437 17 C 5.449867 3.632749 4.539846 12.152323 2.550115 18 C 1.380113 6.082304 7.829547 6.863215 4.398399 19 C 6.835774 4.971768 4.698901 14.187459 3.855052 20 C 6.786989 4.601452 4.976302 13.505038 3.841220 21 C 6.082180 2.198692 1.321003 12.465614 3.526721 22 C 2.314747 6.482518 7.927574 7.765670 4.756225 23 C 7.360142 5.165632 5.030550 14.438597 4.321718 24 C 2.458449 6.848679 8.758826 5.388413 5.515474 25 C 6.518723 1.322224 1.354964 12.060201 4.072520 26 C 3.738020 8.048992 9.870841 4.831503 6.806526 27 C 2.836387 6.658931 8.752489 4.834542 5.568425 28 C 4.875068 8.933403 10.844126 3.508623 7.908376 29 C 4.220657 7.700038 9.833848 3.510803 6.867611 30 C 5.067736 8.777270 10.827115 2.596135 7.934682 31 C 6.472092 9.932766 12.007862 1.157675 9.263674 32 H 3.327947 4.937268 5.916305 10.937768 2.141638 33 H 3.006885 2.718382 4.206239 9.438104 2.157383 34 H 3.968803 3.301610 3.915499 11.020894 2.200229 35 H 2.738791 5.326832 7.091061 9.249813 2.805834 36 H 4.026965 5.484571 6.791589 11.007363 2.764864 37 H 3.217801 6.406404 7.851369 10.085420 3.493748 38 H 3.786511 2.055909 4.156779 9.704314 1.936179 39 H 5.210816 3.594017 4.926225 11.438424 2.719753 40 H 7.578246 5.772060 5.174893 15.036633 4.716179 41 H 7.525471 5.220670 5.626734 13.909452 4.717079 42 H 6.379072 3.225955 2.153002 13.021825 3.915760 43 H 3.357013 7.311792 8.652288 7.729777 5.766774 44 H 7.255100 2.101720 2.149503 12.309441 4.911039 45 H 4.091169 8.448611 10.111823 5.636388 7.096138 46 H 2.459731 5.889029 8.046390 5.656262 4.778694 47 H 5.841212 9.893476 11.741551 3.485126 8.892317 48 H 4.856247 7.842330 10.040219 3.488462 7.199230 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067906 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862185 4.489378 17 C 3.541656 3.664614 1.395375 3.579292 4.885259 18 C 3.669506 4.401311 5.874586 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875410 5.823869 20 C 4.716278 4.820087 2.436296 4.643580 6.140052 21 C 4.798657 2.529242 3.432119 6.006213 5.384731 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055180 5.077908 2.789944 5.175265 6.508503 24 C 4.935917 5.541453 7.011363 5.306231 3.583362 25 C 5.598203 3.471736 4.012747 6.513956 6.175299 26 C 6.157344 6.691204 8.309998 6.564043 4.720325 27 C 5.214338 5.781976 7.010284 5.352259 4.120685 28 C 7.350056 7.825213 9.412493 7.635503 5.970010 29 C 6.577116 7.061067 8.283001 6.617989 5.506424 30 C 7.530211 7.986278 9.400742 7.658879 6.298234 31 C 8.913865 9.322492 10.708521 8.970370 7.718613 32 H 1.095456 2.815508 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178207 2.633805 34 H 2.720569 1.090066 2.898681 4.204956 3.016096 35 H 2.157289 4.159192 3.523903 1.090369 2.728186 36 H 2.170188 4.240187 2.699531 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724487 38 H 3.225057 2.442235 2.695895 3.756339 3.746036 39 H 3.721825 3.918866 2.131424 3.557604 4.902517 40 H 5.163577 5.044023 3.425809 5.672583 6.474505 41 H 5.596004 5.740928 3.423492 5.335039 6.995176 42 H 4.941351 2.862580 3.749757 6.234456 5.516277 43 H 4.949679 5.347207 7.150618 5.826817 3.494812 44 H 6.458217 4.454669 4.800689 7.240615 7.035143 45 H 6.334883 6.869353 8.579249 6.860105 4.840871 46 H 4.563490 5.166486 6.154538 4.605497 3.714924 47 H 8.289802 8.737382 10.402420 8.606043 6.867343 48 H 7.047269 7.494765 8.532617 6.957123 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766020 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104557 2.427061 0.000000 21 C 3.394966 4.195764 6.844044 4.125524 4.816349 22 C 6.639140 7.242882 1.368139 7.993701 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899009 7.743032 1.474997 9.247844 9.114458 25 C 4.527832 4.169413 7.365630 5.127891 4.803179 26 C 9.115124 9.104218 2.508726 10.477593 10.471185 27 C 8.082058 7.508616 2.482249 9.381051 8.882697 28 C 10.308618 10.096285 3.779178 11.663076 11.475351 29 C 9.404229 8.678845 3.761689 10.685206 10.040836 30 C 10.438486 9.906798 4.267104 11.757778 11.281186 31 C 11.791820 11.131906 5.705547 13.095939 12.495369 32 H 2.764048 3.830460 4.316202 3.979253 4.793526 33 H 4.121999 4.472101 3.631392 5.449172 5.724151 34 H 2.942717 4.213794 4.647540 4.232427 5.214413 35 H 4.574230 3.785084 4.058063 5.594636 4.950613 36 H 3.412968 2.945402 5.332016 4.188486 3.798589 37 H 4.592675 4.580766 4.295295 5.549300 5.534431 38 H 3.968440 2.870964 4.904328 5.021762 4.184539 39 H 3.353083 1.083707 6.545731 3.872541 2.150234 40 H 2.153773 3.871438 8.645639 1.082586 3.412065 41 H 3.837988 2.167713 8.870509 3.398951 1.083164 42 H 3.325097 4.699118 7.065785 3.989989 5.210864 43 H 7.553120 8.277422 2.212196 8.898669 9.537211 44 H 5.402684 4.690320 8.109755 5.874954 5.208086 45 H 9.241020 9.497509 2.735847 10.605873 10.838470 46 H 7.309100 6.540157 2.667728 8.563893 7.903975 47 H 11.246895 11.131135 4.656918 12.609919 12.508633 48 H 9.742279 8.761495 4.632127 10.968194 10.089470 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762543 8.816473 0.000000 24 C 7.899876 2.538230 9.763688 0.000000 25 C 2.088677 7.687374 5.226492 8.133930 0.000000 26 C 8.985767 3.027865 11.067655 1.400670 9.300767 27 C 8.054635 3.765408 9.706140 1.400365 7.938754 28 C 10.055098 4.409333 12.168898 2.421337 10.166457 29 C 9.230057 4.947532 10.940310 2.420661 8.932964 30 C 10.165400 5.206671 12.111586 2.792280 9.999284 31 C 11.424134 6.621077 13.388476 4.230740 11.113339 32 H 4.774778 4.233519 4.826071 5.696568 5.926722 33 H 3.249328 3.803004 6.104450 4.653503 3.886819 34 H 2.645640 4.415180 5.193474 5.933303 4.133565 35 H 6.317829 4.859053 5.719922 4.845695 6.504869 36 H 5.992166 5.799845 4.319971 6.366721 6.458009 37 H 6.879279 4.684979 5.937870 5.333963 7.534751 38 H 3.772078 5.613343 5.072846 5.600876 3.255332 39 H 4.693302 7.213734 3.374146 7.351661 4.260212 40 H 4.572979 8.508087 2.162195 9.974891 5.821314 41 H 5.656979 9.384782 2.140186 9.782829 5.324183 42 H 1.081181 6.834405 4.883690 8.236883 3.149607 43 H 7.532326 1.079745 9.785391 2.942393 8.471182 44 H 3.132568 8.540007 5.760977 8.749238 1.080316 45 H 9.138211 2.733519 11.313532 2.160887 9.675692 46 H 7.405539 4.024584 8.792383 2.144887 7.173870 47 H 10.932752 5.075909 13.164982 3.406416 11.105895 48 H 9.554994 5.889507 11.091877 3.405840 9.030998 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808252 6.144742 8.076382 7.523526 8.388891 33 H 5.760605 4.917474 6.853149 6.159312 7.024256 34 H 6.967885 6.392510 8.195986 7.711692 8.523460 35 H 6.165414 4.640039 7.103082 5.822146 6.956032 36 H 7.644255 6.331763 8.697777 7.564959 8.663198 37 H 6.465329 5.532876 7.557243 6.772904 7.691328 38 H 6.941339 5.232780 7.797659 6.318442 7.526737 39 H 8.742535 6.938307 9.626655 8.016552 9.304282 40 H 11.146395 10.215083 12.380346 11.546067 12.563450 41 H 11.163739 9.421677 12.094702 10.501209 11.793709 42 H 9.253049 8.554403 10.402895 9.785268 10.644446 43 H 2.922148 4.302854 4.253108 5.302085 5.281329 44 H 9.922187 8.409862 10.686418 9.294042 10.398826 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348130 3.339760 0.000000 34 H 9.900905 2.572263 1.783362 0.000000 35 H 8.204477 3.061781 4.242465 4.689394 0.000000 36 H 9.946362 2.508468 4.738249 4.531339 1.778360 37 H 9.003836 2.491296 4.902257 4.834510 1.775070 38 H 8.704731 4.038026 2.551193 3.500767 3.436634 39 H 10.460684 4.280409 4.511957 4.671560 3.440642 40 H 13.928105 4.518468 6.127565 4.698531 6.484021 41 H 12.944097 5.765793 6.580099 6.222930 5.499909 42 H 11.950387 4.682608 3.642107 2.538435 6.704337 43 H 6.624262 5.171129 4.619708 5.177148 5.921573 44 H 11.423883 6.866478 4.775617 5.185165 7.119675 45 H 4.588548 6.831611 5.976421 6.978716 6.622281 46 H 4.604824 5.577381 4.406074 5.887821 3.796981 47 H 2.671638 8.955052 7.753359 9.040045 8.118665 48 H 2.672688 8.057884 6.640621 8.249643 6.050729 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948318 4.792835 0.000000 39 H 3.058465 4.609623 2.411437 0.000000 40 H 5.016258 6.225294 5.995516 4.955059 0.000000 41 H 4.446374 6.218219 4.747148 2.505784 4.295408 42 H 6.217097 6.996829 4.581956 5.353543 4.200158 43 H 6.845622 5.663565 6.590806 8.268676 9.346270 44 H 7.142184 8.295277 3.774003 4.624577 6.596604 45 H 7.947756 6.665638 7.467803 9.247814 11.186756 46 H 5.509426 4.938339 4.305930 5.913589 9.449605 47 H 9.680435 8.464363 8.834320 10.687376 13.290154 48 H 7.817182 7.195458 6.406374 7.993911 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137070 0.000000 43 H 10.426373 7.483062 0.000000 44 H 5.531112 4.165461 9.326991 0.000000 45 H 11.601965 9.283043 2.275982 10.376423 0.000000 46 H 8.397895 7.972717 4.767843 7.614211 4.292868 47 H 13.148657 11.233859 4.712742 11.635910 2.464324 48 H 10.445773 10.201557 6.321594 9.276728 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183487637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3362 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000016 -0.000003198 -0.000001709 2 9 0.000000006 -0.000002316 -0.000001024 3 9 0.000000027 0.000001188 -0.000001131 4 8 -0.000000108 0.000001322 0.000000334 5 7 -0.000000250 -0.000001089 0.000002321 6 7 0.000000135 -0.000000012 -0.000000981 7 7 -0.000000124 0.000000237 0.000003354 8 7 -0.000000350 -0.000001056 0.000004012 9 7 -0.000000048 0.000002729 0.000001259 10 6 0.000000048 -0.000000034 0.000000031 11 6 0.000000062 -0.000000412 -0.000001669 12 6 -0.000000168 -0.000001246 0.000001069 13 6 0.000000033 0.000000358 -0.000000560 14 6 0.000000186 0.000001023 -0.000002810 15 6 0.000000171 -0.000000973 -0.000001454 16 6 0.000000018 -0.000000844 -0.000000687 17 6 0.000000073 0.000001805 -0.000000250 18 6 -0.000000124 -0.000001053 -0.000001076 19 6 0.000000019 -0.000000592 -0.000001088 20 6 0.000000040 0.000002127 -0.000000451 21 6 -0.000000015 -0.000002075 0.000002978 22 6 0.000000187 -0.000002719 -0.000001204 23 6 0.000000178 0.000000935 -0.000000953 24 6 0.000000013 -0.000000292 -0.000000484 25 6 -0.000000282 0.000000062 0.000004273 26 6 -0.000000020 -0.000001115 -0.000000562 27 6 -0.000000094 0.000001178 0.000000138 28 6 -0.000000059 -0.000000378 0.000000150 29 6 -0.000000143 0.000002015 0.000000436 30 6 -0.000000054 0.000001249 0.000000401 31 6 0.000000246 0.000001970 0.000000749 32 1 0.000000122 -0.000001386 -0.000002241 33 1 -0.000000140 -0.000001318 0.000001440 34 1 -0.000000067 -0.000002438 0.000000532 35 1 0.000000190 0.000001928 -0.000002297 36 1 0.000000224 0.000001461 -0.000002976 37 1 0.000000262 0.000000662 -0.000003920 38 1 -0.000000016 0.000001479 0.000001552 39 1 0.000000061 0.000002731 0.000000102 40 1 0.000000061 -0.000001546 -0.000001390 41 1 0.000000072 0.000003297 -0.000000362 42 1 -0.000000247 -0.000002959 0.000002385 43 1 0.000000014 -0.000003600 -0.000001172 44 1 -0.000000309 0.000001000 0.000005142 45 1 0.000000033 -0.000002247 -0.000001022 46 1 0.000000069 0.000001818 0.000000121 47 1 0.000000047 -0.000000902 -0.000000174 48 1 0.000000006 0.000003224 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000086 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 48 DE= -1.27D-11 DEPred=-1.53D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00295 0.00375 0.00622 0.00759 Eigenvalues --- 0.00892 0.01014 0.01313 0.01452 0.01499 Eigenvalues --- 0.01674 0.01814 0.01930 0.02093 0.02114 Eigenvalues --- 0.02150 0.02156 0.02186 0.02190 0.02199 Eigenvalues --- 0.02201 0.02211 0.02216 0.02238 0.02242 Eigenvalues --- 0.02257 0.02273 0.02281 0.02307 0.02483 Eigenvalues --- 0.02513 0.02726 0.02794 0.03661 0.04037 Eigenvalues --- 0.04739 0.04898 0.05203 0.05545 0.05646 Eigenvalues --- 0.05651 0.05769 0.05961 0.06819 0.07037 Eigenvalues --- 0.07514 0.08241 0.08342 0.09276 0.12665 Eigenvalues --- 0.14638 0.15599 0.15923 0.15968 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16028 0.16088 0.16158 0.16313 0.17173 Eigenvalues --- 0.17646 0.19598 0.21065 0.22022 0.22285 Eigenvalues --- 0.22616 0.22961 0.23469 0.24045 0.24116 Eigenvalues --- 0.24430 0.24672 0.24905 0.25007 0.25223 Eigenvalues --- 0.25371 0.25745 0.25992 0.26380 0.27593 Eigenvalues --- 0.28629 0.28709 0.29375 0.30448 0.31607 Eigenvalues --- 0.32656 0.33161 0.33707 0.34061 0.34489 Eigenvalues --- 0.34567 0.34578 0.34699 0.34887 0.35227 Eigenvalues --- 0.35472 0.35484 0.35530 0.35570 0.35611 Eigenvalues --- 0.35659 0.35727 0.35937 0.36111 0.36261 Eigenvalues --- 0.37009 0.40015 0.40647 0.42115 0.42592 Eigenvalues --- 0.43056 0.44045 0.44794 0.45931 0.46454 Eigenvalues --- 0.46652 0.46749 0.47405 0.47520 0.47689 Eigenvalues --- 0.48005 0.49613 0.49876 0.50577 0.52627 Eigenvalues --- 0.52976 0.53807 0.55377 0.56711 0.61719 Eigenvalues --- 0.64274 0.65747 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.61932721D-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: 0.33153 0.66847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 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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 0.000021 0.000004 NO Predicted change in Energy=-3.261770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571568 2.611222 2 9 0 -3.549524 -0.897115 1.751082 3 9 0 -6.947292 -0.978531 -1.464771 4 8 0 -0.786409 0.288428 -1.238366 5 7 0 -2.180520 2.002261 0.773473 6 7 0 1.563255 -1.046935 0.241372 7 7 0 -1.974237 2.736711 -0.338718 8 7 0 -3.798870 3.473455 0.762239 9 7 0 8.678221 0.816138 -1.719456 10 6 0 -1.504053 -0.188475 -0.127708 11 6 0 -0.870762 -1.550157 0.279589 12 6 0 -1.369833 0.828207 1.031392 13 6 0 -2.977506 -0.400401 -0.488769 14 6 0 -0.778387 -2.495471 -0.920781 15 6 0 0.492171 -1.365270 0.895449 16 6 0 -3.933657 -0.749681 0.462339 17 6 0 -3.426573 -0.254435 -1.801821 18 6 0 2.659912 -0.941223 1.072563 19 6 0 -5.271456 -0.949375 0.170841 20 6 0 -4.760805 -0.446801 -2.148056 21 6 0 -3.278477 2.444679 1.407111 22 6 0 2.403263 -1.186810 2.393783 23 6 0 -5.659417 -0.790785 -1.151144 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968127 3.607882 -0.299703 26 6 0 5.148925 -0.668208 1.227443 27 6 0 4.018628 -0.123057 -0.836902 28 6 0 6.363548 -0.309392 0.665059 29 6 0 5.229475 0.236696 -1.409404 30 6 0 6.405819 0.145871 -0.657926 31 6 0 7.664668 0.517238 -1.246616 32 1 0 -1.528610 -1.982808 1.041215 33 1 0 -0.322141 1.130795 1.103921 34 1 0 -1.694221 0.405390 1.982308 35 1 0 -0.109021 -2.071974 -1.670117 36 1 0 -1.764323 -2.646642 -1.366311 37 1 0 -0.385594 -3.463927 -0.603885 38 1 0 -1.010270 1.228963 -1.350753 39 1 0 -2.700458 0.008076 -2.562259 40 1 0 -5.980415 -1.215596 0.944466 41 1 0 -5.107674 -0.334465 -3.168010 42 1 0 -3.645442 1.993854 2.318728 43 1 0 3.080926 -1.154939 3.233786 44 1 0 -3.090136 4.364755 -1.060847 45 1 0 5.128729 -1.036538 2.247604 46 1 0 3.098624 -0.057441 -1.405992 47 1 0 7.280458 -0.384580 1.238693 48 1 0 5.271300 0.588853 -2.434020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970454 3.352055 6.051195 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081191 4.857631 7 N 5.886853 4.478112 6.308906 2.866076 1.348681 8 N 7.036572 4.487969 5.890018 4.818894 2.187143 9 N 9.348775 12.825662 15.730300 9.491530 11.204189 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567248 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327767 5.673036 19 C 6.521848 2.337722 2.341901 4.861448 4.316156 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810731 3.370366 5.781546 4.225916 1.342661 22 C 1.716613 5.994385 10.117543 5.053993 5.814348 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625236 11.091284 5.126792 6.668629 25 C 7.005990 4.983848 6.182744 4.081636 2.085677 26 C 4.704224 8.717202 12.396079 6.497966 7.813978 27 C 4.970670 8.035779 11.017144 4.839305 6.748313 28 C 6.078994 9.989688 13.496755 7.423093 8.851927 29 C 6.288888 9.399203 12.237381 6.018537 7.924027 30 C 6.759237 10.295629 13.424635 7.217020 8.900579 31 C 8.193566 11.693788 14.689938 8.454177 10.159418 32 H 2.793053 2.401402 6.053978 3.302403 4.046906 33 H 3.272993 3.866166 7.412156 2.532081 2.078995 34 H 3.201771 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992190 6.928184 2.493344 5.182821 36 H 4.823984 3.995739 5.445682 3.096340 5.134607 37 H 3.898088 4.705831 7.069242 3.826668 5.915917 38 H 5.159408 4.537554 6.335160 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920996 40 H 6.937542 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437261 42 H 5.662996 2.947732 5.835422 4.871906 2.129291 43 H 2.453564 6.799099 11.075771 6.086028 6.610890 44 H 7.964206 5.983749 6.602386 4.685628 3.126261 45 H 4.431681 8.693563 12.633897 6.992594 8.051862 46 H 4.896163 7.407431 10.088225 3.903999 6.071392 47 H 6.783164 10.854204 14.494494 8.465406 9.768498 48 H 7.114328 9.875734 12.356784 6.181883 8.235008 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611743 10.911915 12.996074 0.000000 10 C 3.206486 2.970238 4.412247 10.354787 0.000000 11 C 2.485787 4.469586 5.834676 10.038856 1.555997 12 C 3.569775 2.425880 3.601389 10.417807 1.547634 13 C 4.644311 3.297050 4.152881 11.783486 1.531777 14 C 2.988669 5.398572 6.898112 10.051471 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078720 4.235916 12.894631 2.562437 17 C 5.449869 3.632754 4.539843 12.152323 2.550115 18 C 1.380113 6.082290 7.829531 6.863216 4.398396 19 C 6.835772 4.971774 4.698903 14.187451 3.855052 20 C 6.786992 4.601458 4.976298 13.505041 3.841220 21 C 6.082161 2.198692 1.321003 12.465560 3.526719 22 C 2.314747 6.482521 7.927576 7.765671 4.756228 23 C 7.360143 5.165638 5.030548 14.438596 4.321718 24 C 2.458449 6.848651 8.758797 5.388413 5.515467 25 C 6.518704 1.322225 1.354964 12.060139 4.072520 26 C 3.738021 8.048961 9.870806 4.831504 6.806519 27 C 2.836385 6.658895 8.752453 4.834542 5.568415 28 C 4.875069 8.933363 10.844083 3.508624 7.908366 29 C 4.220656 7.699994 9.833802 3.510803 6.867599 30 C 5.067736 8.777225 10.827066 2.596135 7.934670 31 C 6.472092 9.932714 12.007806 1.157675 9.263661 32 H 3.327948 4.937273 5.916309 10.937770 2.141638 33 H 3.006862 2.718381 4.206239 9.438061 2.157383 34 H 3.968786 3.301610 3.915499 11.020859 2.200229 35 H 2.738795 5.326829 7.091060 9.249824 2.805835 36 H 4.026969 5.484570 6.791590 11.007374 2.764862 37 H 3.217813 6.406403 7.851370 10.085445 3.493748 38 H 3.786502 2.055907 4.156774 9.704289 1.936180 39 H 5.210820 3.594020 4.926220 11.438427 2.719753 40 H 7.578242 5.772067 5.174896 15.036623 4.716180 41 H 7.525476 5.220675 5.626729 13.909461 4.717079 42 H 6.379054 3.225955 2.153002 13.021775 3.915758 43 H 3.357013 7.311799 8.652293 7.729778 5.766778 44 H 7.255081 2.101720 2.149503 12.309374 4.911040 45 H 4.091171 8.448585 10.111793 5.636388 7.096133 46 H 2.459728 5.888996 8.046358 5.656262 4.778684 47 H 5.841213 9.893435 11.741505 3.485127 8.892308 48 H 4.856245 7.842282 10.040169 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401298 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432116 6.006214 5.384728 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541431 7.011358 5.306238 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157345 6.691180 8.309993 6.564052 4.720326 27 C 5.214337 5.781949 7.010279 5.352265 4.120684 28 C 7.350057 7.825185 9.412487 7.635514 5.970011 29 C 6.577115 7.061036 8.282995 6.617998 5.506423 30 C 7.530211 7.986246 9.400735 7.658890 6.298234 31 C 8.913865 9.322457 10.708513 8.970382 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159188 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672594 6.474502 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941351 2.862580 3.749752 6.234457 5.516274 43 H 4.949679 5.347211 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035141 45 H 6.334886 6.869334 8.579246 6.860114 4.840873 46 H 4.563487 5.166461 6.154533 4.605500 3.714922 47 H 8.289804 8.737354 10.402414 8.606054 6.867344 48 H 7.047267 7.494733 8.532610 6.957130 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394965 4.195758 6.844028 4.125522 4.816343 22 C 6.639135 7.242886 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114461 25 C 4.527837 4.169415 7.365615 5.127897 4.803182 26 C 9.115115 9.104220 2.508726 10.477586 10.471187 27 C 8.082050 7.508618 2.482249 9.381046 8.882701 28 C 10.308608 10.096286 3.779178 11.663068 11.475353 29 C 9.404220 8.678846 3.761689 10.685200 10.040840 30 C 10.438476 9.906799 4.267105 11.757771 11.281189 31 C 11.791809 11.131907 5.705547 13.095932 12.495373 32 H 2.764046 3.830456 4.316202 3.979250 4.793522 33 H 4.121998 4.472102 3.631375 5.449171 5.724151 34 H 2.942715 4.213792 4.647524 4.232424 5.214410 35 H 4.574240 3.785096 4.058064 5.594649 4.950627 36 H 3.412980 2.945403 5.332018 4.188501 3.798596 37 H 4.592680 4.580768 4.295303 5.549308 5.534435 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325092 4.699110 7.065769 3.989980 5.210853 43 H 7.553114 8.277427 2.212196 8.898662 9.537213 44 H 5.402692 4.690324 8.109741 5.874963 5.208092 45 H 9.241012 9.497511 2.735847 10.605866 10.838473 46 H 7.309093 6.540160 2.667728 8.563889 7.903979 47 H 11.246884 11.131135 4.656919 12.609911 12.508635 48 H 9.742269 8.761496 4.632127 10.968189 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762538 8.816470 0.000000 24 C 7.899848 2.538230 9.763687 0.000000 25 C 2.088677 7.687377 5.226497 8.133900 0.000000 26 C 8.985736 3.027864 11.067654 1.400670 9.300733 27 C 8.054601 3.765409 9.706141 1.400365 7.938717 28 C 10.055058 4.409332 12.168896 2.421337 10.166413 29 C 9.230016 4.947533 10.940310 2.420661 8.932917 30 C 10.165357 5.206671 12.111585 2.792280 9.999235 31 C 11.424084 6.621077 13.388475 4.230740 11.113282 32 H 4.774783 4.233518 4.826067 5.696569 5.926726 33 H 3.249328 3.803007 6.104450 4.653475 3.886818 34 H 2.645641 4.415177 5.193471 5.933280 4.133565 35 H 6.317827 4.859050 5.719937 4.845700 6.504866 36 H 5.992168 5.799844 4.319984 6.366726 6.458008 37 H 6.879280 4.684976 5.937877 5.333977 7.534751 38 H 3.772074 5.613351 5.072849 5.600866 3.255329 39 H 4.693296 7.213742 3.374146 7.351666 4.260212 40 H 4.572977 8.508078 2.162195 9.974883 5.821321 41 H 5.656972 9.384786 2.140186 9.782835 5.324185 42 H 1.081181 6.834405 4.883680 8.236857 3.149607 43 H 7.532330 1.079745 9.785388 2.942393 8.471189 44 H 3.132568 8.540010 5.760985 8.749209 1.080316 45 H 9.138184 2.733517 11.313530 2.160887 9.675664 46 H 7.405509 4.024586 8.792384 2.144887 7.173837 47 H 10.932711 5.075908 13.164980 3.406416 11.105850 48 H 9.554950 5.889508 11.091878 3.405840 9.030947 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144742 8.076384 7.523526 8.388892 33 H 5.760576 4.917440 6.853115 6.159274 7.024217 34 H 6.967861 6.392484 8.195957 7.711662 8.523429 35 H 6.165420 4.640044 7.103090 5.822153 6.956041 36 H 7.644263 6.331767 8.697786 7.564965 8.663207 37 H 6.465347 5.532891 7.557264 6.772922 7.691349 38 H 6.941328 5.232763 7.797643 6.318421 7.526717 39 H 8.742540 6.938312 9.626660 8.016557 9.304287 40 H 11.146386 10.215076 12.380335 11.546059 12.563441 41 H 11.163746 9.421685 12.094709 10.501218 11.793717 42 H 9.253019 8.554372 10.402858 9.785230 10.644405 43 H 2.922147 4.302856 4.253107 5.302087 5.281330 44 H 9.922153 8.409824 10.686372 9.293992 10.398773 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348089 3.339764 0.000000 34 H 9.900871 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242456 4.689392 0.000000 36 H 9.946372 2.508469 4.738245 4.531342 1.778360 37 H 9.003860 2.491295 4.902254 4.834513 1.775070 38 H 8.704708 4.038027 2.551192 3.500766 3.436630 39 H 10.460688 4.280405 4.511958 4.671558 3.440650 40 H 13.928095 4.518467 6.127564 4.698528 6.484034 41 H 12.944105 5.765788 6.580100 6.222927 5.499924 42 H 11.950341 4.682613 3.642109 2.538436 6.704336 43 H 6.624263 5.171127 4.619716 5.177148 5.921569 44 H 11.423821 6.866482 4.775616 5.185165 7.119672 45 H 4.588548 6.831615 5.976397 6.978695 6.622287 46 H 4.604824 5.577379 4.406042 5.887797 3.796984 47 H 2.671638 8.955055 7.753324 9.040016 8.118674 48 H 2.672689 8.057883 6.640581 8.249612 6.050736 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016275 6.225303 5.995519 4.955059 0.000000 41 H 4.446379 6.218223 4.747152 2.505785 4.295408 42 H 6.217100 6.996831 4.581952 5.353535 4.200151 43 H 6.845620 5.663560 6.590818 8.268685 9.346259 44 H 7.142183 8.295276 3.774001 4.624579 6.596613 45 H 7.947765 6.665656 7.467795 9.247819 11.186747 46 H 5.509427 4.938350 4.305914 5.913595 9.449599 47 H 9.680446 8.464386 8.834303 10.687380 13.290143 48 H 7.817187 7.195476 6.406351 7.993915 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426378 7.483065 0.000000 44 H 5.531117 4.165461 9.326999 0.000000 45 H 11.601971 9.283017 2.275977 10.376394 0.000000 46 H 8.397904 7.972690 4.767846 7.614177 4.292868 47 H 13.148664 11.233820 4.712740 11.635862 2.464323 48 H 10.445782 10.201516 6.321596 9.276673 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188700539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3361 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000079 -0.000003016 -0.000001718 2 9 0.000000029 -0.000002332 -0.000000969 3 9 0.000000096 0.000001166 -0.000001151 4 8 -0.000000018 0.000001366 0.000000443 5 7 -0.000000248 -0.000001103 0.000002528 6 7 0.000000074 -0.000000204 -0.000001123 7 7 -0.000000134 0.000000257 0.000003176 8 7 -0.000000278 -0.000001328 0.000004128 9 7 -0.000000026 0.000002597 0.000001235 10 6 0.000000017 0.000000002 -0.000000129 11 6 0.000000105 -0.000000447 -0.000001693 12 6 -0.000000091 -0.000001377 0.000001054 13 6 0.000000062 0.000000348 -0.000000409 14 6 0.000000181 0.000001011 -0.000002797 15 6 0.000000012 -0.000000995 -0.000001407 16 6 0.000000023 -0.000000839 -0.000000865 17 6 0.000000047 0.000001834 -0.000000226 18 6 0.000000060 -0.000001080 -0.000000916 19 6 0.000000047 -0.000000615 -0.000001080 20 6 0.000000067 0.000002133 -0.000000479 21 6 -0.000000246 -0.000001807 0.000002920 22 6 0.000000011 -0.000002614 -0.000001168 23 6 0.000000073 0.000000907 -0.000000902 24 6 0.000000030 -0.000000283 -0.000000467 25 6 -0.000000282 0.000000171 0.000004297 26 6 0.000000034 -0.000001075 -0.000000526 27 6 0.000000020 0.000001255 0.000000048 28 6 0.000000025 -0.000000296 -0.000000145 29 6 0.000000038 0.000001999 0.000000500 30 6 -0.000000019 0.000001208 0.000000416 31 6 -0.000000046 0.000002005 0.000000890 32 1 0.000000128 -0.000001350 -0.000002228 33 1 -0.000000115 -0.000001314 0.000001433 34 1 -0.000000068 -0.000002439 0.000000548 35 1 0.000000173 0.000001914 -0.000002296 36 1 0.000000215 0.000001447 -0.000002997 37 1 0.000000256 0.000000644 -0.000003917 38 1 -0.000000069 0.000001490 0.000001536 39 1 0.000000036 0.000002768 0.000000083 40 1 0.000000067 -0.000001565 -0.000001413 41 1 0.000000076 0.000003296 -0.000000370 42 1 -0.000000166 -0.000002975 0.000002333 43 1 0.000000021 -0.000003572 -0.000001170 44 1 -0.000000300 0.000000986 0.000005139 45 1 0.000000015 -0.000002264 -0.000000983 46 1 0.000000008 0.000001833 0.000000108 47 1 -0.000000011 -0.000000929 -0.000000182 48 1 -0.000000009 0.000003183 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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 49 DE= -2.46D-11 DEPred=-3.26D-11 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00234 0.00285 0.00393 0.00578 0.00698 Eigenvalues --- 0.00880 0.01022 0.01278 0.01454 0.01506 Eigenvalues --- 0.01701 0.01822 0.01920 0.02093 0.02117 Eigenvalues --- 0.02149 0.02156 0.02182 0.02188 0.02198 Eigenvalues --- 0.02205 0.02214 0.02215 0.02237 0.02244 Eigenvalues --- 0.02261 0.02273 0.02281 0.02306 0.02480 Eigenvalues --- 0.02510 0.02697 0.02789 0.03664 0.04017 Eigenvalues --- 0.04738 0.04899 0.05201 0.05544 0.05645 Eigenvalues --- 0.05655 0.05772 0.05976 0.06747 0.06854 Eigenvalues --- 0.07520 0.08220 0.08269 0.09285 0.12655 Eigenvalues --- 0.14628 0.15588 0.15927 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16042 0.16083 0.16137 0.16320 0.17131 Eigenvalues --- 0.17683 0.19486 0.21009 0.22018 0.22284 Eigenvalues --- 0.22620 0.22993 0.23449 0.24059 0.24091 Eigenvalues --- 0.24361 0.24624 0.24911 0.25008 0.25180 Eigenvalues --- 0.25372 0.25732 0.25921 0.26394 0.27621 Eigenvalues --- 0.28554 0.28751 0.29399 0.30303 0.31609 Eigenvalues --- 0.32556 0.33369 0.33722 0.34091 0.34492 Eigenvalues --- 0.34563 0.34577 0.34663 0.34909 0.35217 Eigenvalues --- 0.35461 0.35481 0.35511 0.35575 0.35598 Eigenvalues --- 0.35651 0.35731 0.35935 0.36095 0.36295 Eigenvalues --- 0.37052 0.40023 0.40695 0.42084 0.42570 Eigenvalues --- 0.43050 0.44016 0.44793 0.45900 0.46458 Eigenvalues --- 0.46641 0.46743 0.47459 0.47511 0.47712 Eigenvalues --- 0.48007 0.49514 0.49656 0.50166 0.52480 Eigenvalues --- 0.52885 0.53827 0.55356 0.56732 0.61810 Eigenvalues --- 0.64691 0.65738 1.29718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.93045052D-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= 2.34111863D-03 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 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 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0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.628985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571555 2.611223 2 9 0 -3.549526 -0.897123 1.751077 3 9 0 -6.947286 -0.978543 -1.464783 4 8 0 -0.786409 0.288441 -1.238361 5 7 0 -2.180532 2.002261 0.773481 6 7 0 1.563258 -1.046929 0.241371 7 7 0 -1.974251 2.736715 -0.338708 8 7 0 -3.798884 3.473453 0.762254 9 7 0 8.678230 0.816108 -1.719465 10 6 0 -1.504054 -0.188469 -0.127706 11 6 0 -0.870760 -1.550150 0.279589 12 6 0 -1.369840 0.828210 1.031398 13 6 0 -2.977506 -0.400398 -0.488771 14 6 0 -0.778383 -2.495462 -0.920783 15 6 0 0.492173 -1.365261 0.895449 16 6 0 -3.933658 -0.749686 0.462334 17 6 0 -3.426570 -0.254430 -1.801823 18 6 0 2.659915 -0.941216 1.072563 19 6 0 -5.271455 -0.949385 0.170832 20 6 0 -4.760801 -0.446800 -2.148061 21 6 0 -3.278488 2.444676 1.407122 22 6 0 2.403264 -1.186799 2.393784 23 6 0 -5.659413 -0.790792 -1.151153 24 6 0 3.963372 -0.574833 0.487432 25 6 0 -2.968142 3.607885 -0.299688 26 6 0 5.148927 -0.668195 1.227446 27 6 0 4.018635 -0.123074 -0.836909 28 6 0 6.363551 -0.309387 0.665061 29 6 0 5.229483 0.236671 -1.409414 30 6 0 6.405825 0.145858 -0.657931 31 6 0 7.664675 0.517216 -1.246623 32 1 0 -1.528607 -1.982804 1.041214 33 1 0 -0.322150 1.130802 1.103930 34 1 0 -1.694229 0.405388 1.982312 35 1 0 -0.109018 -2.071962 -1.670118 36 1 0 -1.764319 -2.646634 -1.366313 37 1 0 -0.385588 -3.463917 -0.603889 38 1 0 -1.010274 1.228974 -1.350746 39 1 0 -2.700455 0.008087 -2.562258 40 1 0 -5.980414 -1.215612 0.944455 41 1 0 -5.107668 -0.334462 -3.168016 42 1 0 -3.645451 1.993849 2.318739 43 1 0 3.080927 -1.154928 3.233787 44 1 0 -3.090154 4.364759 -1.060830 45 1 0 5.128728 -1.036510 2.247612 46 1 0 3.098632 -0.057467 -1.406003 47 1 0 7.280459 -0.384566 1.238698 48 1 0 5.271311 0.588813 -2.434034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541213 4.239943 6.293880 0.000000 5 N 4.970450 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333124 8.680150 3.081193 4.857640 7 N 5.886848 4.478111 6.308904 2.866076 1.348681 8 N 7.036568 4.487971 5.890026 4.818897 2.187143 9 N 9.348775 12.825671 15.730302 9.491538 11.204216 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347735 2.385729 3.818254 12 C 3.567243 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168064 6.375919 2.801969 5.006602 15 C 1.746457 4.157714 7.814461 2.987080 4.300981 16 C 5.213301 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246557 9.936691 4.327768 5.673044 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142937 4.603380 21 C 5.810726 3.370369 5.781553 4.225919 1.342661 22 C 1.716613 5.994389 10.117544 5.053991 5.814350 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625242 11.091285 5.126795 6.668643 25 C 7.005986 4.983848 6.182746 4.081638 2.085677 26 C 4.704224 8.717206 12.396079 6.497966 7.813986 27 C 4.970670 8.035788 11.017145 4.839314 6.748339 28 C 6.078994 9.989693 13.496755 7.423095 8.851939 29 C 6.288889 9.399212 12.237382 6.018546 7.924056 30 C 6.759237 10.295637 13.424637 7.217026 8.900601 31 C 8.193566 11.693796 14.689939 8.454184 10.159443 32 H 2.793053 2.401400 6.053978 3.302404 4.046904 33 H 3.272987 3.866166 7.412156 2.532081 2.078995 34 H 3.201768 2.278625 6.433688 3.348215 2.061011 35 H 4.394179 4.992186 6.928178 2.493346 5.182822 36 H 4.823986 3.995732 5.445676 3.096344 5.134607 37 H 3.898091 4.705826 7.069237 3.826670 5.915917 38 H 5.159404 4.537554 6.335160 0.973319 2.545549 39 H 6.413112 4.488340 4.495939 2.344115 3.920996 40 H 6.937543 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773349 5.437261 42 H 5.662991 2.947738 5.835432 4.871909 2.129291 43 H 2.453564 6.799103 11.075773 6.086026 6.610893 44 H 7.964201 5.983749 6.602388 4.685630 3.126261 45 H 4.431681 8.693565 12.633897 6.992592 8.051861 46 H 4.896164 7.407442 10.088227 3.904011 6.071426 47 H 6.783164 10.854208 14.494494 8.465407 9.768507 48 H 7.114329 9.875745 12.356786 6.181895 8.235044 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911946 12.996106 0.000000 10 C 3.206489 2.970237 4.412249 10.354795 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569783 2.425880 3.601389 10.417826 1.547634 13 C 4.644313 3.297048 4.152885 11.783492 1.531777 14 C 2.988667 5.398572 6.898114 10.051464 2.545149 15 C 1.294749 4.942935 6.468699 8.866098 2.533103 16 C 5.509379 4.078718 4.235920 12.894637 2.562437 17 C 5.449870 3.632752 4.539848 12.152326 2.550115 18 C 1.380113 6.082298 7.829538 6.863216 4.398398 19 C 6.835773 4.971773 4.698909 14.187456 3.855052 20 C 6.786992 4.601456 4.976305 13.505043 3.841220 21 C 6.082169 2.198692 1.321003 12.465588 3.526722 22 C 2.314747 6.482523 7.927577 7.765671 4.756228 23 C 7.360143 5.165636 5.030555 14.438598 4.321718 24 C 2.458449 6.848666 8.758811 5.388413 5.515471 25 C 6.518713 1.322225 1.354964 12.060172 4.072521 26 C 3.738022 8.048969 9.870813 4.831503 6.806521 27 C 2.836384 6.658924 8.752481 4.834542 5.568424 28 C 4.875069 8.933377 10.844095 3.508624 7.908370 29 C 4.220655 7.700026 9.833834 3.510803 6.867608 30 C 5.067736 8.777250 10.827091 2.596135 7.934677 31 C 6.472092 9.932743 12.007835 1.157675 9.263669 32 H 3.327948 4.937271 5.916309 10.937768 2.141638 33 H 3.006872 2.718382 4.206238 9.438084 2.157383 34 H 3.968793 3.301610 3.915499 11.020878 2.200229 35 H 2.738793 5.326831 7.091063 9.249817 2.805835 36 H 4.026968 5.484569 6.791592 11.007367 2.764862 37 H 3.217809 6.406404 7.851372 10.085432 3.493748 38 H 3.786507 2.055907 4.156777 9.704305 1.936180 39 H 5.210820 3.594017 4.926225 11.438430 2.719753 40 H 7.578242 5.772066 5.174901 15.036629 4.716179 41 H 7.525476 5.220672 5.626736 13.909461 4.717079 42 H 6.379062 3.225955 2.153001 13.021800 3.915761 43 H 3.357013 7.311801 8.652294 7.729779 5.766778 44 H 7.255090 2.101720 2.149503 12.309410 4.911041 45 H 4.091172 8.448585 10.111790 5.636387 7.096133 46 H 2.459726 5.889034 8.046395 5.656262 4.778695 47 H 5.841214 9.893445 11.741514 3.485127 8.892311 48 H 4.856244 7.842323 10.040211 3.488463 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401305 5.874586 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875415 5.823867 20 C 4.716279 4.820086 2.436296 4.643584 6.140054 21 C 4.798658 2.529243 3.432121 6.006216 5.384730 22 C 3.914215 4.489172 6.154692 4.777220 2.434979 23 C 5.055180 5.077907 2.789944 5.175270 6.508503 24 C 4.935917 5.541442 7.011362 5.306235 3.583362 25 C 5.598205 3.471736 4.012751 6.513957 6.175298 26 C 6.157346 6.691187 8.309995 6.564053 4.720326 27 C 5.214336 5.781970 7.010285 5.352256 4.120683 28 C 7.350057 7.825194 9.412489 7.635512 5.970011 29 C 6.577114 7.061058 8.283001 6.617988 5.506423 30 C 7.530211 7.986263 9.400740 7.658884 6.298234 31 C 8.913865 9.322476 10.708519 8.970375 7.718613 32 H 1.095456 2.815511 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720569 1.090066 2.898680 4.204957 3.016094 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697368 4.014528 1.092069 2.724488 38 H 3.225057 2.442234 2.695896 3.756337 3.746038 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163577 5.044022 3.425809 5.672588 6.474502 41 H 5.596005 5.740927 3.423491 5.335043 6.995178 42 H 4.941353 2.862580 3.749758 6.234459 5.516276 43 H 4.949679 5.347213 7.150620 5.826813 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035142 45 H 6.334887 6.869333 8.579246 6.860119 4.840874 46 H 4.563486 5.166487 6.154541 4.605487 3.714921 47 H 8.289804 8.737361 10.402415 8.606055 6.867344 48 H 7.047266 7.494759 8.532618 6.957117 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394970 4.195763 6.844035 4.125528 4.816349 22 C 6.639137 7.242886 1.368139 7.993697 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743036 1.474997 9.247841 9.114462 25 C 4.527838 4.169417 7.365623 5.127899 4.803184 26 C 9.115118 9.104220 2.508727 10.477588 10.471187 27 C 8.082056 7.508621 2.482249 9.381050 8.882703 28 C 10.308611 10.096287 3.779178 11.663071 11.475354 29 C 9.404227 8.678849 3.761689 10.685205 10.040842 30 C 10.438481 9.906801 4.267105 11.757775 11.281191 31 C 11.791815 11.131910 5.705547 13.095937 12.495374 32 H 2.764046 3.830457 4.316202 3.979250 4.793523 33 H 4.121998 4.472102 3.631384 5.449172 5.724151 34 H 2.942715 4.213792 4.647532 4.232424 5.214410 35 H 4.574236 3.785093 4.058063 5.594644 4.950623 36 H 3.412974 2.945402 5.332017 4.188493 3.798593 37 H 4.592676 4.580767 4.295300 5.549302 5.534433 38 H 3.968441 2.870966 4.904328 5.021764 4.184541 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325099 4.699116 7.065776 3.989990 5.210862 43 H 7.553117 8.277427 2.212196 8.898665 9.537213 44 H 5.402692 4.690325 8.109749 5.874963 5.208094 45 H 9.241013 9.497510 2.735847 10.605867 10.838472 46 H 7.309101 6.540164 2.667728 8.563895 7.903981 47 H 11.246887 11.131136 4.656919 12.609913 12.508635 48 H 9.742278 8.761500 4.632127 10.968195 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762545 8.816471 0.000000 24 C 7.899861 2.538231 9.763688 0.000000 25 C 2.088677 7.687378 5.226499 8.133915 0.000000 26 C 8.985742 3.027863 11.067654 1.400670 9.300741 27 C 8.054627 3.765410 9.706143 1.400365 7.938747 28 C 10.055070 4.409332 12.168897 2.421337 10.166427 29 C 9.230045 4.947534 10.940313 2.420661 8.932951 30 C 10.165379 5.206672 12.111588 2.792280 9.999261 31 C 11.424110 6.621078 13.388477 4.230740 11.113312 32 H 4.774783 4.233518 4.826068 5.696568 5.926725 33 H 3.249327 3.803009 6.104450 4.653489 3.886818 34 H 2.645640 4.415180 5.193471 5.933292 4.133565 35 H 6.317830 4.859050 5.719931 4.845697 6.504870 36 H 5.992169 5.799844 4.319978 6.366724 6.458009 37 H 6.879281 4.684977 5.937872 5.333971 7.534753 38 H 3.772077 5.613351 5.072848 5.600873 3.255331 39 H 4.693301 7.213740 3.374146 7.351667 4.260213 40 H 4.572983 8.508081 2.162195 9.974886 5.821323 41 H 5.656978 9.384786 2.140186 9.782835 5.324188 42 H 1.081181 6.834406 4.883689 8.236868 3.149607 43 H 7.532331 1.079745 9.785390 2.942394 8.471191 44 H 3.132568 8.540011 5.760986 8.749224 1.080316 45 H 9.138181 2.733515 11.313531 2.160887 9.675662 46 H 7.405542 4.024588 8.792388 2.144887 7.173875 47 H 10.932719 5.075907 13.164980 3.406416 11.105859 48 H 9.554987 5.889509 11.091881 3.405840 9.030991 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144740 8.076384 7.523525 8.388892 33 H 5.760583 4.917466 6.853127 6.159301 7.024237 34 H 6.967868 6.392503 8.195967 7.711683 8.523445 35 H 6.165421 4.640035 7.103090 5.822143 6.956035 36 H 7.644264 6.331759 8.697785 7.564957 8.663201 37 H 6.465347 5.532876 7.557260 6.772906 7.691339 38 H 6.941331 5.232780 7.797649 6.318439 7.526729 39 H 8.742540 6.938314 9.626660 8.016559 9.304288 40 H 11.146388 10.215081 12.380338 11.546065 12.563445 41 H 11.163745 9.421685 12.094709 10.501217 11.793717 42 H 9.253025 8.554396 10.402868 9.785256 10.644425 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922161 8.409855 10.686387 9.294029 10.398801 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339763 0.000000 34 H 9.900889 2.572267 1.783362 0.000000 35 H 8.204480 3.061781 4.242460 4.689393 0.000000 36 H 9.946366 2.508469 4.738246 4.531340 1.778360 37 H 9.003847 2.491295 4.902256 4.834511 1.775070 38 H 8.704722 4.038027 2.551193 3.500766 3.436633 39 H 10.460690 4.280407 4.511958 4.671558 3.440649 40 H 13.928100 4.518466 6.127564 4.698529 6.484028 41 H 12.944105 5.765790 6.580100 6.222928 5.499919 42 H 11.950364 4.682613 3.642107 2.538436 6.704339 43 H 6.624264 5.171128 4.619717 5.177151 5.921569 44 H 11.423854 6.866482 4.775616 5.185165 7.119676 45 H 4.588548 6.831616 5.976397 6.978696 6.622292 46 H 4.604824 5.577377 4.406075 5.887821 3.796968 47 H 2.671638 8.955055 7.753332 9.040023 8.118675 48 H 2.672689 8.057881 6.640613 8.249636 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792834 0.000000 39 H 3.058461 4.609624 2.411439 0.000000 40 H 5.016267 6.225296 5.995518 4.955059 0.000000 41 H 4.446376 6.218221 4.747151 2.505785 4.295408 42 H 6.217101 6.996832 4.581955 5.353541 4.200160 43 H 6.845620 5.663560 6.590816 8.268683 9.346263 44 H 7.142184 8.295278 3.774003 4.624580 6.596614 45 H 7.947770 6.665662 7.467794 9.247818 11.186748 46 H 5.509415 4.938328 4.305938 5.913598 9.449605 47 H 9.680446 8.464385 8.834307 10.687380 13.290146 48 H 7.817175 7.195454 6.406374 7.993919 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426377 7.483066 0.000000 44 H 5.531119 4.165460 9.327000 0.000000 45 H 11.601970 9.283014 2.275972 10.376392 0.000000 46 H 8.397904 7.972720 4.767849 7.614217 4.292868 47 H 13.148663 11.233826 4.712739 11.635872 2.464323 48 H 10.445782 10.201550 6.321599 9.276721 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182945778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000052 -0.000003028 -0.000001648 2 9 0.000000010 -0.000002301 -0.000000999 3 9 0.000000076 0.000001197 -0.000001140 4 8 -0.000000028 0.000001361 0.000000461 5 7 0.000000013 -0.000000968 0.000002349 6 7 0.000000083 -0.000000152 -0.000001019 7 7 -0.000000316 0.000000255 0.000003406 8 7 -0.000000348 -0.000000996 0.000004111 9 7 -0.000000013 0.000002687 0.000001223 10 6 -0.000000014 0.000000016 -0.000000110 11 6 0.000000103 -0.000000399 -0.000001707 12 6 -0.000000163 -0.000001287 0.000001051 13 6 0.000000041 0.000000329 -0.000000412 14 6 0.000000218 0.000001036 -0.000002796 15 6 0.000000117 -0.000001049 -0.000001523 16 6 0.000000032 -0.000000877 -0.000000809 17 6 0.000000052 0.000001812 -0.000000218 18 6 -0.000000001 -0.000001074 -0.000000991 19 6 0.000000063 -0.000000587 -0.000001062 20 6 0.000000061 0.000002128 -0.000000475 21 6 -0.000000215 -0.000002083 0.000002899 22 6 0.000000058 -0.000002648 -0.000001253 23 6 0.000000087 0.000000906 -0.000000964 24 6 0.000000013 -0.000000323 -0.000000491 25 6 -0.000000153 -0.000000022 0.000004122 26 6 -0.000000017 -0.000001088 -0.000000569 27 6 0.000000003 0.000001210 0.000000126 28 6 0.000000048 -0.000000331 -0.000000191 29 6 0.000000047 0.000002046 0.000000520 30 6 0.000000025 0.000001235 0.000000411 31 6 -0.000000115 0.000001910 0.000000951 32 1 0.000000111 -0.000001374 -0.000002226 33 1 -0.000000133 -0.000001345 0.000001423 34 1 -0.000000056 -0.000002455 0.000000578 35 1 0.000000170 0.000001909 -0.000002290 36 1 0.000000210 0.000001444 -0.000002990 37 1 0.000000263 0.000000661 -0.000003921 38 1 -0.000000042 0.000001444 0.000001537 39 1 0.000000035 0.000002741 0.000000077 40 1 0.000000049 -0.000001547 -0.000001408 41 1 0.000000081 0.000003293 -0.000000352 42 1 -0.000000218 -0.000003012 0.000002452 43 1 -0.000000003 -0.000003562 -0.000001156 44 1 -0.000000320 0.000001000 0.000005157 45 1 0.000000029 -0.000002269 -0.000001010 46 1 0.000000031 0.000001866 0.000000138 47 1 -0.000000020 -0.000000934 -0.000000201 48 1 -0.000000007 0.000003225 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 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 50 DE= -2.27D-11 DEPred=-2.63D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00237 0.00298 0.00381 0.00609 0.00734 Eigenvalues --- 0.00888 0.01019 0.01290 0.01452 0.01500 Eigenvalues --- 0.01676 0.01819 0.01926 0.02093 0.02117 Eigenvalues --- 0.02150 0.02156 0.02186 0.02188 0.02200 Eigenvalues --- 0.02203 0.02212 0.02217 0.02238 0.02244 Eigenvalues --- 0.02259 0.02273 0.02281 0.02306 0.02475 Eigenvalues --- 0.02509 0.02714 0.02792 0.03662 0.04029 Eigenvalues --- 0.04736 0.04899 0.05202 0.05544 0.05650 Eigenvalues --- 0.05657 0.05773 0.05955 0.06728 0.06953 Eigenvalues --- 0.07515 0.08254 0.08300 0.09280 0.12657 Eigenvalues --- 0.14639 0.15593 0.15924 0.15962 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16081 0.16125 0.16295 0.17143 Eigenvalues --- 0.17663 0.19502 0.21024 0.22022 0.22289 Eigenvalues --- 0.22625 0.22943 0.23461 0.24049 0.24107 Eigenvalues --- 0.24387 0.24673 0.24908 0.25009 0.25189 Eigenvalues --- 0.25361 0.25725 0.25940 0.26401 0.27610 Eigenvalues --- 0.28578 0.28717 0.29383 0.30338 0.31607 Eigenvalues --- 0.32592 0.33193 0.33705 0.34068 0.34490 Eigenvalues --- 0.34559 0.34576 0.34671 0.34895 0.35216 Eigenvalues --- 0.35462 0.35481 0.35508 0.35568 0.35597 Eigenvalues --- 0.35648 0.35725 0.35936 0.36093 0.36259 Eigenvalues --- 0.37045 0.40018 0.40690 0.42089 0.42563 Eigenvalues --- 0.43052 0.44030 0.44786 0.45869 0.46451 Eigenvalues --- 0.46657 0.46748 0.47425 0.47518 0.47703 Eigenvalues --- 0.47996 0.49463 0.49638 0.50263 0.52498 Eigenvalues --- 0.52903 0.53809 0.55350 0.56713 0.61792 Eigenvalues --- 0.64214 0.65602 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.49791439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37154396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 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-0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.365595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571590 2.611219 2 9 0 -3.549519 -0.897106 1.751089 3 9 0 -6.947300 -0.978519 -1.464750 4 8 0 -0.786411 0.288415 -1.238375 5 7 0 -2.180506 2.002261 0.773462 6 7 0 1.563252 -1.046939 0.241371 7 7 0 -1.974218 2.736708 -0.338731 8 7 0 -3.798854 3.473457 0.762219 9 7 0 8.678212 0.816173 -1.719442 10 6 0 -1.504052 -0.188482 -0.127712 11 6 0 -0.870765 -1.550165 0.279588 12 6 0 -1.369824 0.828205 1.031384 13 6 0 -2.977508 -0.400404 -0.488767 14 6 0 -0.778391 -2.495479 -0.920782 15 6 0 0.492169 -1.365280 0.895448 16 6 0 -3.933657 -0.749676 0.462347 17 6 0 -3.426579 -0.254441 -1.801817 18 6 0 2.659910 -0.941232 1.072563 19 6 0 -5.271458 -0.949365 0.170855 20 6 0 -4.760813 -0.446802 -2.148046 21 6 0 -3.278465 2.444682 1.407095 22 6 0 2.403262 -1.186829 2.393781 23 6 0 -5.659423 -0.790778 -1.151130 24 6 0 3.963365 -0.574836 0.487436 25 6 0 -2.968107 3.607880 -0.299721 26 6 0 5.148923 -0.668219 1.227441 27 6 0 4.018622 -0.123040 -0.836894 28 6 0 6.363545 -0.309395 0.665060 29 6 0 5.229468 0.236722 -1.409393 30 6 0 6.405813 0.145888 -0.657918 31 6 0 7.664660 0.517264 -1.246604 32 1 0 -1.528613 -1.982814 1.041213 33 1 0 -0.322131 1.130788 1.103908 34 1 0 -1.694212 0.405393 1.982302 35 1 0 -0.109023 -2.071986 -1.670117 36 1 0 -1.764327 -2.646648 -1.366313 37 1 0 -0.385602 -3.463936 -0.603885 38 1 0 -1.010264 1.228951 -1.350762 39 1 0 -2.700466 0.008064 -2.562259 40 1 0 -5.980414 -1.215579 0.944484 41 1 0 -5.107686 -0.334468 -3.168000 42 1 0 -3.645433 1.993861 2.318712 43 1 0 3.080926 -1.154963 3.233784 44 1 0 -3.090113 4.364751 -1.060868 45 1 0 5.128729 -1.036564 2.247597 46 1 0 3.098617 -0.057416 -1.405981 47 1 0 7.280456 -0.384590 1.238691 48 1 0 5.271291 0.588894 -2.434003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541225 4.239943 6.293879 0.000000 5 N 4.970464 3.352056 6.051195 2.988019 0.000000 6 N 2.561594 5.333116 8.680151 3.081191 4.857620 7 N 5.886862 4.478116 6.308912 2.866075 1.348681 8 N 7.036584 4.487968 5.890008 4.818889 2.187143 9 N 9.348774 12.825651 15.730302 9.491525 11.204158 10 C 3.804049 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347738 2.385729 3.818254 12 C 3.567257 2.871540 6.372062 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828645 14 C 3.955735 4.168073 6.375931 2.801963 5.006601 15 C 1.746457 4.157709 7.814462 2.987084 4.300977 16 C 5.213299 1.352832 3.584427 3.724949 3.277726 17 C 6.213517 3.612655 3.610177 2.753660 3.643825 18 C 2.536444 6.246547 9.936691 4.327770 5.673028 19 C 6.521846 2.337722 2.341901 4.861447 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810742 3.370363 5.781535 4.225912 1.342661 22 C 1.716613 5.994380 10.117542 5.054000 5.814350 23 C 7.468290 3.589690 1.338742 4.991844 4.858804 24 C 3.983085 7.625228 11.091285 5.126793 6.668613 25 C 7.006001 4.983850 6.182744 4.081632 2.085677 26 C 4.704224 8.717195 12.396079 6.497968 7.813968 27 C 4.970669 8.035769 11.017145 4.839300 6.748284 28 C 6.078994 9.989679 13.496756 7.423094 8.851911 29 C 6.288888 9.399192 12.237383 6.018531 7.923995 30 C 6.759236 10.295619 13.424637 7.217017 8.900553 31 C 8.193565 11.693777 14.689939 8.454173 10.159389 32 H 2.793051 2.401404 6.053976 3.302403 4.046910 33 H 3.273006 3.866165 7.412155 2.532082 2.078995 34 H 3.201779 2.278624 6.433686 3.348216 2.061011 35 H 4.394174 4.992194 6.928194 2.493340 5.182819 36 H 4.823981 3.995747 5.445691 3.096333 5.134608 37 H 3.898081 4.705835 7.069248 3.826665 5.915917 38 H 5.159416 4.537556 6.335164 0.973319 2.545546 39 H 6.413117 4.488339 4.495939 2.344114 3.920996 40 H 6.937538 2.580948 2.606813 5.831341 4.982273 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.663007 2.947725 5.835405 4.871902 2.129291 43 H 2.453565 6.799093 11.075769 6.086037 6.610894 44 H 7.964216 5.983753 6.602389 4.685624 3.126261 45 H 4.431682 8.693558 12.633897 6.992600 8.051860 46 H 4.896163 7.407421 10.088227 3.903990 6.071358 47 H 6.783164 10.854196 14.494495 8.465408 9.768485 48 H 7.114327 9.875721 12.356787 6.181874 8.234969 6 7 8 9 10 6 N 0.000000 7 N 5.212121 0.000000 8 N 7.032599 2.254814 0.000000 9 N 7.611743 10.911879 12.996037 0.000000 10 C 3.206482 2.970240 4.412244 10.354779 0.000000 11 C 2.485787 4.469587 5.834674 10.038856 1.555997 12 C 3.569764 2.425880 3.601389 10.417784 1.547634 13 C 4.644310 3.297055 4.152876 11.783481 1.531778 14 C 2.988673 5.398571 6.898108 10.051480 2.545148 15 C 1.294750 4.942931 6.468694 8.866098 2.533102 16 C 5.509374 4.078725 4.235912 12.894624 2.562437 17 C 5.449871 3.632760 4.539834 12.152324 2.550115 18 C 1.380113 6.082280 7.829523 6.863215 4.398394 19 C 6.835770 4.971780 4.698897 14.187447 3.855052 20 C 6.786994 4.601464 4.976288 13.505044 3.841220 21 C 6.082150 2.198692 1.321003 12.465528 3.526716 22 C 2.314747 6.482522 7.927579 7.765670 4.756230 23 C 7.360144 5.165645 5.030539 14.438596 4.321718 24 C 2.458449 6.848633 8.758781 5.388413 5.515463 25 C 6.518692 1.322225 1.354964 12.060099 4.072519 26 C 3.738021 8.048948 9.870797 4.831503 6.806517 27 C 2.836386 6.658863 8.752422 4.834542 5.568407 28 C 4.875069 8.933344 10.844066 3.508624 7.908363 29 C 4.220657 7.699957 9.833765 3.510802 6.867590 30 C 5.067736 8.777195 10.827037 2.596135 7.934664 31 C 6.472092 9.932680 12.007773 1.157675 9.263654 32 H 3.327948 4.937276 5.916310 10.937771 2.141638 33 H 3.006848 2.718378 4.206240 9.438033 2.157383 34 H 3.968776 3.301610 3.915500 11.020836 2.200229 35 H 2.738798 5.326827 7.091055 9.249832 2.805835 36 H 4.026972 5.484570 6.791586 11.007382 2.764861 37 H 3.217821 6.406403 7.851367 10.085462 3.493748 38 H 3.786496 2.055905 4.156769 9.704272 1.936180 39 H 5.210822 3.594024 4.926212 11.438431 2.719753 40 H 7.578239 5.772073 5.174891 15.036617 4.716180 41 H 7.525479 5.220681 5.626718 13.909468 4.717079 42 H 6.379045 3.225955 2.153002 13.021746 3.915753 43 H 3.357013 7.311802 8.652299 7.729777 5.766781 44 H 7.255069 2.101720 2.149503 12.309330 4.911039 45 H 4.091170 8.448581 10.111794 5.636388 7.096134 46 H 2.459730 5.888957 8.046320 5.656262 4.778673 47 H 5.841213 9.893420 11.741493 3.485127 8.892306 48 H 4.856246 7.842236 10.040123 3.488462 7.199206 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489374 17 C 3.541657 3.664613 1.395375 3.579298 4.885262 18 C 3.669506 4.401290 5.874583 4.267438 2.215917 19 C 4.442846 4.372986 2.449217 4.875427 5.823866 20 C 4.716279 4.820086 2.436296 4.643591 6.140055 21 C 4.798655 2.529242 3.432110 6.006211 5.384725 22 C 3.914215 4.489172 6.154692 4.777218 2.434979 23 C 5.055182 5.077906 2.789944 5.175281 6.508503 24 C 4.935917 5.541418 7.011356 5.306242 3.583362 25 C 5.598203 3.471735 4.012750 6.513952 6.175294 26 C 6.157345 6.691172 8.309992 6.564054 4.720325 27 C 5.214338 5.781927 7.010275 5.352275 4.120684 28 C 7.350057 7.825172 9.412485 7.635517 5.970011 29 C 6.577116 7.061012 8.282990 6.618009 5.506424 30 C 7.530212 7.986227 9.400731 7.658897 6.298234 31 C 8.913866 9.322436 10.708509 8.970390 7.718613 32 H 1.095456 2.815517 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720571 1.090066 2.898679 4.204959 3.016089 35 H 2.157289 4.159186 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724489 38 H 3.225056 2.442232 2.695901 3.756332 3.746037 39 H 3.721824 3.918865 2.131423 3.557604 4.902522 40 H 5.163580 5.044021 3.425809 5.672601 6.474500 41 H 5.596005 5.740927 3.423491 5.335049 6.995180 42 H 4.941349 2.862580 3.749742 6.234455 5.516272 43 H 4.949679 5.347214 7.150620 5.826811 3.494812 44 H 6.458217 4.454669 4.800696 7.240611 7.035138 45 H 6.334885 6.869332 8.579246 6.860111 4.840873 46 H 4.563489 5.166434 6.154528 4.605515 3.714923 47 H 8.289803 8.737344 10.402412 8.606056 6.867343 48 H 7.047269 7.494704 8.532604 6.957144 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394959 4.195750 6.844020 4.125514 4.816333 22 C 6.639132 7.242889 1.368139 7.993692 8.514682 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898997 7.743036 1.474997 9.247835 9.114464 25 C 4.527839 4.169414 7.365606 5.127899 4.803181 26 C 9.115112 9.104222 2.508726 10.477583 10.471190 27 C 8.082044 7.508619 2.482249 9.381042 8.882704 28 C 10.308604 10.096288 3.779178 11.663065 11.475356 29 C 9.404214 8.678847 3.761689 10.685196 10.040843 30 C 10.438470 9.906801 4.267105 11.757767 11.281192 31 C 11.791802 11.131908 5.705547 13.095928 12.495376 32 H 2.764046 3.830453 4.316202 3.979250 4.793519 33 H 4.121998 4.472102 3.631366 5.449171 5.724151 34 H 2.942714 4.213791 4.647515 4.232423 5.214409 35 H 4.574246 3.785101 4.058065 5.594657 4.950635 36 H 3.412988 2.945403 5.332020 4.188510 3.798599 37 H 4.592684 4.580769 4.295307 5.549313 5.534438 38 H 3.968445 2.870972 4.904322 5.021767 4.184547 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325080 4.699098 7.065763 3.989965 5.210838 43 H 7.553111 8.277430 2.212196 8.898658 9.537214 44 H 5.402695 4.690325 8.109732 5.874967 5.208094 45 H 9.241009 9.497513 2.735847 10.605864 10.838475 46 H 7.309087 6.540160 2.667728 8.563886 7.903982 47 H 11.246880 11.131138 4.656919 12.609908 12.508638 48 H 9.742262 8.761496 4.632127 10.968185 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762528 8.816469 0.000000 24 C 7.899833 2.538230 9.763687 0.000000 25 C 2.088677 7.687379 5.226497 8.133883 0.000000 26 C 8.985727 3.027864 11.067654 1.400670 9.300722 27 C 8.054573 3.765408 9.706141 1.400365 7.938684 28 C 10.055044 4.409332 12.168896 2.421337 10.166395 29 C 9.229984 4.947532 10.940310 2.420661 8.932878 30 C 10.165331 5.206671 12.111586 2.792280 9.999204 31 C 11.424055 6.621077 13.388475 4.230740 11.113246 32 H 4.774784 4.233518 4.826065 5.696569 5.926728 33 H 3.249330 3.803010 6.104449 4.653458 3.886817 34 H 2.645642 4.415175 5.193469 5.933267 4.133566 35 H 6.317823 4.859048 5.719946 4.845703 6.504862 36 H 5.992165 5.799843 4.319992 6.366730 6.458005 37 H 6.879278 4.684974 5.937881 5.333985 7.534749 38 H 3.772070 5.613355 5.072853 5.600858 3.255325 39 H 4.693288 7.213746 3.374146 7.351670 4.260209 40 H 4.572970 8.508073 2.162196 9.974879 5.821323 41 H 5.656962 9.384789 2.140186 9.782840 5.324184 42 H 1.081181 6.834408 4.883664 8.236844 3.149607 43 H 7.532336 1.079745 9.785387 2.942393 8.471194 44 H 3.132568 8.540012 5.760988 8.749190 1.080316 45 H 9.138184 2.733518 11.313530 2.160887 9.675662 46 H 7.405475 4.024585 8.792385 2.144887 7.173796 47 H 10.932700 5.075908 13.164980 3.406416 11.105835 48 H 9.554910 5.889507 11.091878 3.405840 9.030898 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144743 8.076384 7.523528 8.388893 33 H 5.760566 4.917411 6.853100 6.159244 7.024193 34 H 6.967851 6.392463 8.195944 7.711639 8.523409 35 H 6.165420 4.640055 7.103092 5.822164 6.956047 36 H 7.644264 6.331776 8.697789 7.564975 8.663213 37 H 6.465351 5.532909 7.557271 6.772941 7.691363 38 H 6.941324 5.232747 7.797635 6.318402 7.526703 39 H 8.742545 6.938315 9.626664 8.016560 9.304290 40 H 11.146381 10.215071 12.380331 11.546054 12.563435 41 H 11.163750 9.421691 12.094715 10.501224 11.793723 42 H 9.253013 8.554348 10.402846 9.785202 10.644383 43 H 2.922147 4.302855 4.253107 5.302086 5.281329 44 H 9.922140 8.409789 10.686352 9.293951 10.398740 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348063 3.339768 0.000000 34 H 9.900850 2.572276 1.783362 0.000000 35 H 8.204494 3.061781 4.242451 4.689392 0.000000 36 H 9.946380 2.508469 4.738243 4.531346 1.778360 37 H 9.003875 2.491294 4.902253 4.834515 1.775070 38 H 8.704691 4.038027 2.551190 3.500764 3.436627 39 H 10.460691 4.280402 4.511958 4.671558 3.440654 40 H 13.928089 4.518466 6.127563 4.698526 6.484043 41 H 12.944112 5.765785 6.580100 6.222926 5.499932 42 H 11.950315 4.682613 3.642112 2.538438 6.704332 43 H 6.624262 5.171127 4.619721 5.177147 5.921567 44 H 11.423782 6.866484 4.775615 5.185166 7.119668 45 H 4.588548 6.831614 5.976396 6.978692 6.622283 46 H 4.604824 5.577381 4.406006 5.887773 3.797000 47 H 2.671638 8.955055 7.753313 9.040005 8.118674 48 H 2.672688 8.057885 6.640545 8.249585 6.050750 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792830 0.000000 39 H 3.058454 4.609621 2.411446 0.000000 40 H 5.016287 6.225309 5.995521 4.955059 0.000000 41 H 4.446380 6.218225 4.747157 2.505785 4.295408 42 H 6.217096 6.996829 4.581948 5.353525 4.200136 43 H 6.845618 5.663557 6.590823 8.268690 9.346253 44 H 7.142179 8.295273 3.773997 4.624578 6.596618 45 H 7.947763 6.665653 7.467796 9.247824 11.186743 46 H 5.509439 4.938372 4.305891 5.913597 9.449595 47 H 9.680447 8.464391 8.834298 10.687385 13.290138 48 H 7.817200 7.195499 6.406326 7.993918 11.885755 41 42 43 44 45 41 H 0.000000 42 H 6.137044 0.000000 43 H 10.426380 7.483071 0.000000 44 H 5.531118 4.165461 9.327004 0.000000 45 H 11.601974 9.283019 2.275979 10.376392 0.000000 46 H 8.397909 7.972659 4.767845 7.614135 4.292868 47 H 13.148669 11.233812 4.712740 11.635846 2.464323 48 H 10.445789 10.201480 6.321594 9.276620 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619909 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3193273190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3377 2817. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 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 0.000000117 -0.000002959 -0.000001721 2 9 0.000000017 -0.000002377 -0.000001025 3 9 0.000000165 0.000001149 -0.000001158 4 8 0.000000109 0.000001361 0.000000503 5 7 -0.000000240 -0.000001316 0.000002534 6 7 0.000000040 -0.000000205 -0.000001221 7 7 -0.000000140 0.000000198 0.000003036 8 7 -0.000000167 -0.000001459 0.000004044 9 7 -0.000000034 0.000002511 0.000001216 10 6 -0.000000011 0.000000061 -0.000000217 11 6 0.000000136 -0.000000480 -0.000001705 12 6 0.000000009 -0.000001391 0.000001045 13 6 0.000000077 0.000000381 -0.000000310 14 6 0.000000194 0.000000954 -0.000002780 15 6 -0.000000023 -0.000001050 -0.000001373 16 6 -0.000000043 -0.000000825 -0.000000809 17 6 -0.000000003 0.000001860 -0.000000276 18 6 0.000000119 -0.000001117 -0.000000818 19 6 0.000000143 -0.000000637 -0.000001069 20 6 0.000000059 0.000002143 -0.000000477 21 6 -0.000000348 -0.000001526 0.000002894 22 6 -0.000000045 -0.000002592 -0.000001155 23 6 -0.000000001 0.000000886 -0.000000896 24 6 0.000000026 -0.000000222 -0.000000435 25 6 -0.000000455 0.000000345 0.000004528 26 6 0.000000016 -0.000001052 -0.000000490 27 6 0.000000000 0.000001254 0.000000034 28 6 0.000000000 -0.000000278 0.000000023 29 6 -0.000000092 0.000001921 0.000000394 30 6 -0.000000086 0.000001149 0.000000445 31 6 0.000000190 0.000002145 0.000000813 32 1 0.000000118 -0.000001299 -0.000002213 33 1 -0.000000067 -0.000001323 0.000001441 34 1 -0.000000089 -0.000002477 0.000000553 35 1 0.000000180 0.000001925 -0.000002295 36 1 0.000000204 0.000001442 -0.000003001 37 1 0.000000246 0.000000649 -0.000003912 38 1 -0.000000171 0.000001529 0.000001531 39 1 0.000000058 0.000002812 0.000000064 40 1 0.000000071 -0.000001583 -0.000001436 41 1 0.000000077 0.000003301 -0.000000371 42 1 -0.000000139 -0.000002996 0.000002307 43 1 0.000000014 -0.000003564 -0.000001183 44 1 -0.000000262 0.000000950 0.000005156 45 1 0.000000005 -0.000002212 -0.000000980 46 1 -0.000000011 0.000001773 0.000000078 47 1 0.000000017 -0.000000885 -0.000000175 48 1 0.000000020 0.000003126 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000120 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 51 DE= 2.27D-11 DEPred=-1.37D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00314 0.00428 0.00585 0.00718 Eigenvalues --- 0.00895 0.01095 0.01315 0.01464 0.01527 Eigenvalues --- 0.01701 0.01841 0.01926 0.02093 0.02123 Eigenvalues --- 0.02150 0.02156 0.02181 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02254 Eigenvalues --- 0.02273 0.02281 0.02293 0.02316 0.02481 Eigenvalues --- 0.02511 0.02725 0.02794 0.03705 0.04025 Eigenvalues --- 0.04741 0.04900 0.05197 0.05545 0.05650 Eigenvalues --- 0.05700 0.05812 0.05975 0.06784 0.06909 Eigenvalues --- 0.07549 0.08267 0.08305 0.09298 0.12660 Eigenvalues --- 0.14661 0.15630 0.15932 0.15986 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16042 0.16088 0.16178 0.16301 0.17139 Eigenvalues --- 0.17687 0.19511 0.21171 0.22025 0.22294 Eigenvalues --- 0.22629 0.23015 0.23477 0.24062 0.24107 Eigenvalues --- 0.24335 0.24653 0.24923 0.25009 0.25181 Eigenvalues --- 0.25437 0.25730 0.25963 0.26410 0.27692 Eigenvalues --- 0.28628 0.28747 0.29413 0.30442 0.31622 Eigenvalues --- 0.32566 0.33291 0.33750 0.34115 0.34492 Eigenvalues --- 0.34557 0.34577 0.34671 0.34897 0.35223 Eigenvalues --- 0.35469 0.35483 0.35506 0.35582 0.35602 Eigenvalues --- 0.35657 0.35745 0.35939 0.36104 0.36269 Eigenvalues --- 0.37167 0.40037 0.40721 0.42106 0.42573 Eigenvalues --- 0.43056 0.44036 0.44894 0.45897 0.46475 Eigenvalues --- 0.46675 0.46782 0.47440 0.47508 0.47714 Eigenvalues --- 0.47988 0.49645 0.49826 0.50365 0.52444 Eigenvalues --- 0.52881 0.53822 0.55459 0.56719 0.61861 Eigenvalues --- 0.64293 0.65718 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.38487131D-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: 0.23677 0.76323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.161771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571572 2.611220 2 9 0 -3.549523 -0.897115 1.751082 3 9 0 -6.947293 -0.978529 -1.464769 4 8 0 -0.786410 0.288428 -1.238368 5 7 0 -2.180519 2.002260 0.773474 6 7 0 1.563255 -1.046935 0.241370 7 7 0 -1.974237 2.736710 -0.338718 8 7 0 -3.798867 3.473456 0.762243 9 7 0 8.678221 0.816140 -1.719454 10 6 0 -1.504053 -0.188476 -0.127709 11 6 0 -0.870763 -1.550158 0.279587 12 6 0 -1.369832 0.828206 1.031392 13 6 0 -2.977507 -0.400401 -0.488770 14 6 0 -0.778387 -2.495470 -0.920784 15 6 0 0.492171 -1.365272 0.895448 16 6 0 -3.933657 -0.749680 0.462339 17 6 0 -3.426574 -0.254435 -1.801821 18 6 0 2.659912 -0.941224 1.072563 19 6 0 -5.271457 -0.949374 0.170842 20 6 0 -4.760806 -0.446800 -2.148055 21 6 0 -3.278474 2.444679 1.407114 22 6 0 2.403262 -1.186813 2.393782 23 6 0 -5.659418 -0.790784 -1.151143 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968126 3.607882 -0.299701 26 6 0 5.148924 -0.668200 1.227446 27 6 0 4.018629 -0.123065 -0.836904 28 6 0 6.363547 -0.309384 0.665063 29 6 0 5.229476 0.236689 -1.409406 30 6 0 6.405819 0.145872 -0.657925 31 6 0 7.664667 0.517239 -1.246614 32 1 0 -1.528610 -1.982810 1.041212 33 1 0 -0.322140 1.130794 1.103919 34 1 0 -1.694219 0.405389 1.982307 35 1 0 -0.109020 -2.071973 -1.670119 36 1 0 -1.764322 -2.646640 -1.366315 37 1 0 -0.385595 -3.463926 -0.603890 38 1 0 -1.010270 1.228963 -1.350754 39 1 0 -2.700459 0.008076 -2.562259 40 1 0 -5.980415 -1.215595 0.944468 41 1 0 -5.107676 -0.334464 -3.168009 42 1 0 -3.645438 1.993855 2.318732 43 1 0 3.080925 -1.154944 3.233785 44 1 0 -3.090137 4.364755 -1.060845 45 1 0 5.128726 -1.036523 2.247609 46 1 0 3.098626 -0.057455 -1.405997 47 1 0 7.280455 -0.384565 1.238699 48 1 0 5.271303 0.588839 -2.434024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970454 3.352054 6.051195 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081192 4.857630 7 N 5.886854 4.478111 6.308905 2.866075 1.348681 8 N 7.036572 4.487969 5.890020 4.818895 2.187143 9 N 9.348775 12.825661 15.730301 9.491531 11.204187 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125304 6.347736 2.385729 3.818254 12 C 3.567248 2.871540 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168070 6.375925 2.801966 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246553 9.936691 4.327768 5.673035 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603380 21 C 5.810731 3.370366 5.781548 4.225917 1.342661 22 C 1.716613 5.994384 10.117543 5.053994 5.814348 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625235 11.091285 5.126793 6.668628 25 C 7.005991 4.983847 6.182744 4.081636 2.085677 26 C 4.704224 8.717200 12.396079 6.497966 7.813973 27 C 4.970670 8.035780 11.017145 4.839308 6.748316 28 C 6.078994 9.989686 13.496755 7.423093 8.851922 29 C 6.288888 9.399203 12.237382 6.018539 7.924029 30 C 6.759237 10.295629 13.424636 7.217021 8.900577 31 C 8.193566 11.693787 14.689939 8.454178 10.159416 32 H 2.793052 2.401404 6.053977 3.302403 4.046907 33 H 3.272994 3.866166 7.412156 2.532081 2.078995 34 H 3.201770 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992191 6.928186 2.493343 5.182821 36 H 4.823984 3.995741 5.445683 3.096339 5.134607 37 H 3.898087 4.705832 7.069242 3.826667 5.915917 38 H 5.159410 4.537554 6.335160 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920997 40 H 6.937540 2.580948 2.606813 5.831342 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437262 42 H 5.662995 2.947733 5.835426 4.871907 2.129291 43 H 2.453564 6.799098 11.075770 6.086030 6.610890 44 H 7.964207 5.983748 6.602386 4.685628 3.126261 45 H 4.431681 8.693560 12.633897 6.992594 8.051854 46 H 4.896164 7.407433 10.088227 3.904003 6.071400 47 H 6.783164 10.854201 14.494494 8.465406 9.768491 48 H 7.114328 9.875735 12.356786 6.181886 8.235013 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611743 10.911915 12.996072 0.000000 10 C 3.206486 2.970238 4.412248 10.354787 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417805 1.547634 13 C 4.644311 3.297049 4.152882 11.783486 1.531778 14 C 2.988669 5.398571 6.898113 10.051471 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078718 4.235917 12.894630 2.562437 17 C 5.449870 3.632754 4.539845 12.152324 2.550115 18 C 1.380113 6.082290 7.829529 6.863216 4.398396 19 C 6.835772 4.971773 4.698904 14.187451 3.855052 20 C 6.786992 4.601457 4.976301 13.505042 3.841220 21 C 6.082160 2.198692 1.321003 12.465557 3.526720 22 C 2.314747 6.482522 7.927574 7.765671 4.756228 23 C 7.360143 5.165637 5.030550 14.438596 4.321718 24 C 2.458449 6.848651 8.758795 5.388413 5.515467 25 C 6.518704 1.322225 1.354964 12.060138 4.072520 26 C 3.738022 8.048957 9.870800 4.831504 6.806517 27 C 2.836384 6.658900 8.752456 4.834542 5.568416 28 C 4.875069 8.933359 10.844076 3.508624 7.908365 29 C 4.220655 7.699998 9.833805 3.510802 6.867600 30 C 5.067736 8.777225 10.827064 2.596135 7.934670 31 C 6.472092 9.932714 12.007804 1.157675 9.263661 32 H 3.327948 4.937273 5.916310 10.937769 2.141638 33 H 3.006860 2.718381 4.206238 9.438058 2.157383 34 H 3.968784 3.301610 3.915499 11.020856 2.200229 35 H 2.738795 5.326828 7.091061 9.249823 2.805835 36 H 4.026969 5.484568 6.791591 11.007373 2.764861 37 H 3.217814 6.406403 7.851371 10.085446 3.493748 38 H 3.786503 2.055906 4.156775 9.704289 1.936180 39 H 5.210820 3.594020 4.926223 11.438429 2.719753 40 H 7.578241 5.772066 5.174896 15.036623 4.716180 41 H 7.525477 5.220674 5.626733 13.909463 4.717079 42 H 6.379053 3.225955 2.153002 13.021771 3.915759 43 H 3.357013 7.311800 8.652292 7.729779 5.766778 44 H 7.255081 2.101720 2.149503 12.309374 4.911040 45 H 4.091172 8.448578 10.111783 5.636388 7.096132 46 H 2.459726 5.889006 8.046367 5.656262 4.778687 47 H 5.841214 9.893429 11.741496 3.485127 8.892306 48 H 4.856244 7.842289 10.040175 3.488462 7.199219 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489375 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401297 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798658 2.529242 3.432118 6.006215 5.384727 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175276 6.508503 24 C 4.935917 5.541429 7.011359 5.306238 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157346 6.691176 8.309993 6.564055 4.720326 27 C 5.214336 5.781951 7.010280 5.352262 4.120683 28 C 7.350058 7.825181 9.412486 7.635516 5.970011 29 C 6.577114 7.061037 8.282996 6.617995 5.506423 30 C 7.530211 7.986245 9.400735 7.658890 6.298234 31 C 8.913865 9.322456 10.708514 8.970382 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159188 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721824 3.918866 2.131423 3.557604 4.902520 40 H 5.163579 5.044022 3.425809 5.672595 6.474501 41 H 5.596005 5.740928 3.423491 5.335045 6.995179 42 H 4.941352 2.862580 3.749754 6.234459 5.516273 43 H 4.949679 5.347211 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035141 45 H 6.334887 6.869327 8.579244 6.860119 4.840874 46 H 4.563486 5.166466 6.154536 4.605495 3.714921 47 H 8.289804 8.737348 10.402413 8.606058 6.867344 48 H 7.047266 7.494736 8.532612 6.957126 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394966 4.195761 6.844026 4.125524 4.816346 22 C 6.639134 7.242886 1.368139 7.993694 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743035 1.474997 9.247838 9.114462 25 C 4.527837 4.169416 7.365615 5.127897 4.803183 26 C 9.115114 9.104220 2.508727 10.477585 10.471188 27 C 8.082051 7.508620 2.482249 9.381047 8.882703 28 C 10.308607 10.096287 3.779178 11.663068 11.475354 29 C 9.404221 8.678848 3.761689 10.685201 10.040842 30 C 10.438476 9.906800 4.267105 11.757771 11.281191 31 C 11.791809 11.131908 5.705547 13.095932 12.495374 32 H 2.764047 3.830455 4.316202 3.979250 4.793520 33 H 4.121998 4.472102 3.631374 5.449171 5.724151 34 H 2.942715 4.213792 4.647522 4.232424 5.214410 35 H 4.574242 3.785097 4.058064 5.594651 4.950629 36 H 3.412982 2.945402 5.332018 4.188503 3.798596 37 H 4.592681 4.580767 4.295304 5.549309 5.534435 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325094 4.699113 7.065767 3.989983 5.210857 43 H 7.553113 8.277427 2.212196 8.898661 9.537213 44 H 5.402691 4.690325 8.109741 5.874962 5.208093 45 H 9.241010 9.497511 2.735847 10.605865 10.838473 46 H 7.309095 6.540162 2.667728 8.563891 7.903982 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742271 8.761498 4.632127 10.968190 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762541 8.816470 0.000000 24 C 7.899846 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226497 8.133900 0.000000 26 C 8.985729 3.027863 11.067654 1.400670 9.300728 27 C 8.054604 3.765409 9.706142 1.400365 7.938722 28 C 10.055052 4.409332 12.168896 2.421337 10.166409 29 C 9.230017 4.947533 10.940311 2.420661 8.932921 30 C 10.165354 5.206672 12.111586 2.792280 9.999234 31 C 11.424082 6.621077 13.388476 4.230740 11.113281 32 H 4.774784 4.233518 4.826066 5.696569 5.926727 33 H 3.249328 3.803007 6.104450 4.653473 3.886818 34 H 2.645641 4.415175 5.193471 5.933278 4.133565 35 H 6.317828 4.859050 5.719939 4.845700 6.504866 36 H 5.992170 5.799844 4.319985 6.366726 6.458007 37 H 6.879281 4.684977 5.937877 5.333978 7.534751 38 H 3.772075 5.613353 5.072849 5.600867 3.255329 39 H 4.693299 7.213742 3.374146 7.351667 4.260214 40 H 4.572978 8.508077 2.162195 9.974882 5.821320 41 H 5.656975 9.384786 2.140186 9.782837 5.324186 42 H 1.081181 6.834402 4.883684 8.236853 3.149607 43 H 7.532329 1.079745 9.785387 2.942394 8.471190 44 H 3.132568 8.540011 5.760984 8.749209 1.080316 45 H 9.138174 2.733516 11.313530 2.160887 9.675655 46 H 7.405517 4.024587 8.792386 2.144887 7.173847 47 H 10.932702 5.075907 13.164979 3.406416 11.105842 48 H 9.554955 5.889508 11.091879 3.405840 9.030955 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076385 7.523525 8.388892 33 H 5.760571 4.917442 6.853110 6.159275 7.024215 34 H 6.967856 6.392485 8.195952 7.711663 8.523426 35 H 6.165422 4.640041 7.103092 5.822150 6.956040 36 H 7.644265 6.331764 8.697788 7.564963 8.663207 37 H 6.465352 5.532888 7.557268 6.772919 7.691350 38 H 6.941326 5.232767 7.797641 6.318424 7.526718 39 H 8.742541 6.938314 9.626661 8.016559 9.304288 40 H 11.146385 10.215077 12.380334 11.546060 12.563440 41 H 11.163747 9.421687 12.094711 10.501220 11.793719 42 H 9.253012 8.554374 10.402851 9.785231 10.644402 43 H 2.922146 4.302857 4.253106 5.302088 5.281331 44 H 9.922148 8.409829 10.686368 9.293997 10.398773 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348087 3.339765 0.000000 34 H 9.900869 2.572271 1.783362 0.000000 35 H 8.204486 3.061781 4.242455 4.689392 0.000000 36 H 9.946372 2.508469 4.738244 4.531343 1.778360 37 H 9.003860 2.491295 4.902254 4.834513 1.775070 38 H 8.704708 4.038027 2.551192 3.500766 3.436630 39 H 10.460689 4.280404 4.511958 4.671559 3.440650 40 H 13.928095 4.518467 6.127564 4.698529 6.484036 41 H 12.944107 5.765787 6.580100 6.222928 5.499925 42 H 11.950337 4.682615 3.642108 2.538436 6.704337 43 H 6.624264 5.171127 4.619717 5.177146 5.921568 44 H 11.423822 6.866483 4.775616 5.185165 7.119672 45 H 4.588548 6.831616 5.976390 6.978688 6.622291 46 H 4.604824 5.577377 4.406048 5.887801 3.796977 47 H 2.671638 8.955056 7.753318 9.040009 8.118677 48 H 2.672689 8.057882 6.640584 8.249614 6.050731 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058456 4.609621 2.411441 0.000000 40 H 5.016278 6.225304 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217103 6.996833 4.581953 5.353539 4.200154 43 H 6.845620 5.663560 6.590819 8.268685 9.346258 44 H 7.142182 8.295276 3.774001 4.624581 6.596612 45 H 7.947770 6.665664 7.467793 9.247820 11.186745 46 H 5.509421 4.938342 4.305921 5.913597 9.449601 47 H 9.680449 8.464392 8.834301 10.687381 13.290142 48 H 7.817183 7.195470 6.406355 7.993918 11.885762 41 42 43 44 45 41 H 0.000000 42 H 6.137063 0.000000 43 H 10.426378 7.483062 0.000000 44 H 5.531118 4.165461 9.327000 0.000000 45 H 11.601971 9.283006 2.275974 10.376386 0.000000 46 H 8.397906 7.972696 4.767848 7.614188 4.292868 47 H 13.148665 11.233810 4.712739 11.635855 2.464323 48 H 10.445785 10.201520 6.321598 9.276682 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188418404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2414 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1615 761. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000056 -0.000003040 -0.000001679 2 9 0.000000034 -0.000002323 -0.000001008 3 9 0.000000094 0.000001174 -0.000001147 4 8 -0.000000010 0.000001393 0.000000439 5 7 -0.000000116 -0.000001065 0.000002329 6 7 0.000000058 -0.000000172 -0.000001019 7 7 -0.000000247 0.000000245 0.000003301 8 7 -0.000000343 -0.000001182 0.000004065 9 7 -0.000000033 0.000002624 0.000001253 10 6 0.000000015 0.000000047 -0.000000150 11 6 0.000000126 -0.000000437 -0.000001683 12 6 -0.000000112 -0.000001307 0.000001054 13 6 0.000000037 0.000000313 -0.000000369 14 6 0.000000190 0.000000986 -0.000002795 15 6 0.000000068 -0.000001005 -0.000001495 16 6 0.000000039 -0.000000853 -0.000000813 17 6 0.000000033 0.000001827 -0.000000261 18 6 0.000000063 -0.000001074 -0.000000928 19 6 0.000000062 -0.000000603 -0.000001089 20 6 0.000000069 0.000002133 -0.000000493 21 6 -0.000000227 -0.000001896 0.000002964 22 6 0.000000046 -0.000002613 -0.000001253 23 6 0.000000068 0.000000910 -0.000000914 24 6 0.000000023 -0.000000304 -0.000000455 25 6 -0.000000159 0.000000071 0.000004272 26 6 -0.000000022 -0.000001075 -0.000000571 27 6 0.000000017 0.000001244 0.000000087 28 6 -0.000000003 -0.000000339 -0.000000065 29 6 -0.000000063 0.000002009 0.000000466 30 6 -0.000000031 0.000001203 0.000000443 31 6 0.000000044 0.000002016 0.000000823 32 1 0.000000111 -0.000001344 -0.000002212 33 1 -0.000000116 -0.000001338 0.000001433 34 1 -0.000000079 -0.000002457 0.000000577 35 1 0.000000174 0.000001915 -0.000002292 36 1 0.000000204 0.000001440 -0.000003003 37 1 0.000000251 0.000000653 -0.000003920 38 1 -0.000000073 0.000001468 0.000001542 39 1 0.000000038 0.000002768 0.000000081 40 1 0.000000060 -0.000001559 -0.000001407 41 1 0.000000081 0.000003294 -0.000000363 42 1 -0.000000206 -0.000003003 0.000002407 43 1 0.000000018 -0.000003575 -0.000001160 44 1 -0.000000316 0.000000986 0.000005159 45 1 0.000000030 -0.000002271 -0.000000984 46 1 0.000000035 0.000001843 0.000000112 47 1 0.000000008 -0.000000933 -0.000000181 48 1 0.000000005 0.000003207 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001475 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 0.000000014 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 52 DE= -1.41D-11 DEPred=-4.16D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00226 0.00289 0.00385 0.00607 0.00727 Eigenvalues --- 0.00877 0.01049 0.01286 0.01455 0.01502 Eigenvalues --- 0.01665 0.01822 0.01927 0.02093 0.02119 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02200 Eigenvalues --- 0.02204 0.02213 0.02224 0.02238 0.02249 Eigenvalues --- 0.02261 0.02273 0.02281 0.02306 0.02473 Eigenvalues --- 0.02510 0.02715 0.02803 0.03685 0.04024 Eigenvalues --- 0.04741 0.04899 0.05201 0.05545 0.05650 Eigenvalues --- 0.05691 0.05801 0.05951 0.06730 0.06900 Eigenvalues --- 0.07560 0.08229 0.08274 0.09274 0.12667 Eigenvalues --- 0.14631 0.15585 0.15927 0.15979 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16031 0.16088 0.16145 0.16308 0.17151 Eigenvalues --- 0.17674 0.19541 0.21064 0.22026 0.22278 Eigenvalues --- 0.22620 0.22942 0.23455 0.24051 0.24112 Eigenvalues --- 0.24403 0.24688 0.24921 0.25009 0.25189 Eigenvalues --- 0.25415 0.25729 0.25930 0.26409 0.27670 Eigenvalues --- 0.28585 0.28640 0.29377 0.30362 0.31627 Eigenvalues --- 0.32577 0.33192 0.33748 0.34073 0.34491 Eigenvalues --- 0.34564 0.34577 0.34686 0.34889 0.35223 Eigenvalues --- 0.35467 0.35482 0.35515 0.35575 0.35605 Eigenvalues --- 0.35654 0.35734 0.35940 0.36098 0.36255 Eigenvalues --- 0.37059 0.40044 0.40693 0.42097 0.42572 Eigenvalues --- 0.43051 0.44024 0.44788 0.45899 0.46403 Eigenvalues --- 0.46653 0.46713 0.47396 0.47517 0.47701 Eigenvalues --- 0.47997 0.49567 0.49675 0.50121 0.52564 Eigenvalues --- 0.52911 0.53819 0.55433 0.56718 0.61760 Eigenvalues --- 0.64228 0.65687 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.08269479D-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= 2.25866445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.137252D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571580 2.611219 2 9 0 -3.549522 -0.897114 1.751084 3 9 0 -6.947294 -0.978527 -1.464764 4 8 0 -0.786410 0.288426 -1.238370 5 7 0 -2.180516 2.002261 0.773471 6 7 0 1.563254 -1.046935 0.241371 7 7 0 -1.974231 2.736710 -0.338721 8 7 0 -3.798863 3.473457 0.762237 9 7 0 8.678219 0.816149 -1.719451 10 6 0 -1.504053 -0.188477 -0.127710 11 6 0 -0.870763 -1.550160 0.279587 12 6 0 -1.369830 0.828206 1.031390 13 6 0 -2.977507 -0.400401 -0.488769 14 6 0 -0.778389 -2.495472 -0.920784 15 6 0 0.492170 -1.365274 0.895447 16 6 0 -3.933657 -0.749680 0.462341 17 6 0 -3.426576 -0.254435 -1.801820 18 6 0 2.659912 -0.941226 1.072563 19 6 0 -5.271457 -0.949373 0.170845 20 6 0 -4.760808 -0.446800 -2.148052 21 6 0 -3.278471 2.444680 1.407109 22 6 0 2.403262 -1.186820 2.393781 23 6 0 -5.659419 -0.790783 -1.151140 24 6 0 3.963368 -0.574835 0.487434 25 6 0 -2.968120 3.607883 -0.299705 26 6 0 5.148923 -0.668200 1.227446 27 6 0 4.018628 -0.123062 -0.836903 28 6 0 6.363546 -0.309382 0.665063 29 6 0 5.229474 0.236693 -1.409404 30 6 0 6.405817 0.145876 -0.657924 31 6 0 7.664665 0.517246 -1.246612 32 1 0 -1.528611 -1.982810 1.041212 33 1 0 -0.322138 1.130792 1.103917 34 1 0 -1.694218 0.405389 1.982306 35 1 0 -0.109021 -2.071977 -1.670119 36 1 0 -1.764324 -2.646642 -1.366315 37 1 0 -0.385598 -3.463929 -0.603888 38 1 0 -1.010269 1.228961 -1.350755 39 1 0 -2.700462 0.008075 -2.562259 40 1 0 -5.980414 -1.215593 0.944472 41 1 0 -5.107679 -0.334463 -3.168007 42 1 0 -3.645437 1.993857 2.318727 43 1 0 3.080926 -1.154954 3.233784 44 1 0 -3.090129 4.364755 -1.060849 45 1 0 5.128726 -1.036526 2.247608 46 1 0 3.098625 -0.057452 -1.405995 47 1 0 7.280455 -0.384564 1.238699 48 1 0 5.271300 0.588846 -2.434021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541221 4.239943 6.293879 0.000000 5 N 4.970459 3.352056 6.051196 2.988020 0.000000 6 N 2.561594 5.333118 8.680150 3.081192 4.857627 7 N 5.886858 4.478114 6.308908 2.866075 1.348681 8 N 7.036578 4.487971 5.890018 4.818893 2.187143 9 N 9.348775 12.825658 15.730302 9.491530 11.204180 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567252 2.871540 6.372062 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955737 4.168069 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246551 9.936691 4.327769 5.673033 19 C 6.521847 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810736 3.370368 5.781545 4.225915 1.342661 22 C 1.716613 5.994383 10.117543 5.053997 5.814350 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625233 11.091285 5.126793 6.668624 25 C 7.005996 4.983850 6.182746 4.081635 2.085677 26 C 4.704224 8.717197 12.396079 6.497966 7.813970 27 C 4.970670 8.035777 11.017145 4.839307 6.748310 28 C 6.078994 9.989683 13.496755 7.423093 8.851917 29 C 6.288888 9.399201 12.237382 6.018538 7.924022 30 C 6.759237 10.295626 13.424636 7.217020 8.900571 31 C 8.193566 11.693784 14.689939 8.454177 10.159409 32 H 2.793052 2.401402 6.053977 3.302403 4.046907 33 H 3.272999 3.866165 7.412156 2.532082 2.078995 34 H 3.201775 2.278625 6.433687 3.348216 2.061011 35 H 4.394175 4.992191 6.928188 2.493344 5.182821 36 H 4.823983 3.995741 5.445684 3.096337 5.134607 37 H 3.898084 4.705831 7.069242 3.826668 5.915917 38 H 5.159413 4.537555 6.335162 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344114 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.663001 2.947733 5.835421 4.871905 2.129291 43 H 2.453564 6.799097 11.075770 6.086033 6.610894 44 H 7.964211 5.983751 6.602389 4.685626 3.126261 45 H 4.431681 8.693558 12.633897 6.992595 8.051852 46 H 4.896164 7.407431 10.088227 3.904001 6.071393 47 H 6.783164 10.854199 14.494494 8.465406 9.768486 48 H 7.114328 9.875732 12.356786 6.181884 8.235005 6 7 8 9 10 6 N 0.000000 7 N 5.212128 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611743 10.911905 12.996063 0.000000 10 C 3.206484 2.970238 4.412247 10.354785 0.000000 11 C 2.485787 4.469586 5.834676 10.038856 1.555997 12 C 3.569771 2.425880 3.601389 10.417800 1.547634 13 C 4.644311 3.297051 4.152881 11.783485 1.531778 14 C 2.988671 5.398572 6.898112 10.051474 2.545149 15 C 1.294750 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078721 4.235917 12.894629 2.562437 17 C 5.449870 3.632756 4.539842 12.152324 2.550115 18 C 1.380113 6.082287 7.829528 6.863216 4.398396 19 C 6.835771 4.971776 4.698904 14.187450 3.855052 20 C 6.786993 4.601460 4.976298 13.505043 3.841220 21 C 6.082157 2.198692 1.321003 12.465550 3.526719 22 C 2.314747 6.482523 7.927577 7.765671 4.756229 23 C 7.360143 5.165640 5.030548 14.438596 4.321718 24 C 2.458449 6.848646 8.758791 5.388414 5.515466 25 C 6.518699 1.322225 1.354964 12.060127 4.072520 26 C 3.738022 8.048952 9.870797 4.831504 6.806517 27 C 2.836384 6.658892 8.752449 4.834542 5.568414 28 C 4.875069 8.933353 10.844071 3.508624 7.908364 29 C 4.220655 7.699989 9.833796 3.510803 6.867598 30 C 5.067736 8.777216 10.827057 2.596135 7.934668 31 C 6.472092 9.932705 12.007796 1.157675 9.263659 32 H 3.327948 4.937274 5.916310 10.937770 2.141638 33 H 3.006856 2.718380 4.206239 9.438052 2.157383 34 H 3.968782 3.301610 3.915500 11.020852 2.200229 35 H 2.738796 5.326829 7.091060 9.249826 2.805835 36 H 4.026970 5.484568 6.791590 11.007376 2.764861 37 H 3.217818 6.406403 7.851370 10.085451 3.493748 38 H 3.786500 2.055905 4.156773 9.704285 1.936180 39 H 5.210821 3.594020 4.926219 11.438430 2.719753 40 H 7.578240 5.772069 5.174897 15.036621 4.716180 41 H 7.525478 5.220676 5.626728 13.909464 4.717079 42 H 6.379050 3.225955 2.153002 13.021765 3.915758 43 H 3.357013 7.311803 8.652297 7.729779 5.766780 44 H 7.255077 2.101720 2.149503 12.309361 4.911040 45 H 4.091172 8.448575 10.111782 5.636388 7.096131 46 H 2.459726 5.888997 8.046359 5.656262 4.778684 47 H 5.841214 9.893423 11.741492 3.485127 8.892305 48 H 4.856244 7.842279 10.040165 3.488462 7.199216 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401295 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798657 2.529242 3.432116 6.006214 5.384727 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055181 5.077906 2.789944 5.175277 6.508503 24 C 4.935917 5.541426 7.011358 5.306240 3.583362 25 C 5.598204 3.471736 4.012751 6.513955 6.175296 26 C 6.157346 6.691174 8.309992 6.564056 4.720326 27 C 5.214336 5.781946 7.010279 5.352265 4.120683 28 C 7.350058 7.825177 9.412485 7.635518 5.970011 29 C 6.577114 7.061032 8.282995 6.617998 5.506423 30 C 7.530211 7.986241 9.400734 7.658892 6.298234 31 C 8.913865 9.322451 10.708512 8.970385 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016091 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442233 2.695898 3.756334 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672595 6.474501 41 H 5.596005 5.740927 3.423491 5.335047 6.995180 42 H 4.941352 2.862580 3.749751 6.234458 5.516274 43 H 4.949679 5.347214 7.150620 5.826812 3.494812 44 H 6.458217 4.454669 4.800695 7.240614 7.035140 45 H 6.334887 6.869326 8.579244 6.860119 4.840874 46 H 4.563486 5.166461 6.154535 4.605497 3.714921 47 H 8.289805 8.737346 10.402412 8.606059 6.867344 48 H 7.047266 7.494730 8.532610 6.957129 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394966 4.195758 6.844025 4.125522 4.816342 22 C 6.639134 7.242888 1.368139 7.993694 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527839 4.169416 7.365612 5.127899 4.803183 26 C 9.115113 9.104220 2.508727 10.477584 10.471188 27 C 8.082049 7.508620 2.482249 9.381046 8.882703 28 C 10.308605 10.096287 3.779178 11.663067 11.475355 29 C 9.404219 8.678848 3.761689 10.685200 10.040842 30 C 10.438474 9.906800 4.267105 11.757770 11.281191 31 C 11.791807 11.131908 5.705547 13.095931 12.495374 32 H 2.764046 3.830455 4.316202 3.979249 4.793520 33 H 4.121998 4.472102 3.631372 5.449171 5.724151 34 H 2.942714 4.213792 4.647521 4.232423 5.214409 35 H 4.574243 3.785099 4.058064 5.594652 4.950631 36 H 3.412983 2.945403 5.332019 4.188503 3.798596 37 H 4.592681 4.580768 4.295305 5.549308 5.534435 38 H 3.968443 2.870969 4.904325 5.021765 4.184544 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325091 4.699108 7.065766 3.989979 5.210852 43 H 7.553113 8.277428 2.212196 8.898660 9.537214 44 H 5.402694 4.690325 8.109738 5.874965 5.208094 45 H 9.241009 9.497511 2.735847 10.605864 10.838473 46 H 7.309093 6.540162 2.667728 8.563890 7.903982 47 H 11.246881 11.131136 4.656919 12.609909 12.508636 48 H 9.742269 8.761498 4.632127 10.968189 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762538 8.816470 0.000000 24 C 7.899842 2.538230 9.763687 0.000000 25 C 2.088677 7.687378 5.226498 8.133894 0.000000 26 C 8.985726 3.027863 11.067653 1.400670 9.300724 27 C 8.054598 3.765409 9.706142 1.400365 7.938714 28 C 10.055048 4.409332 12.168896 2.421337 10.166402 29 C 9.230010 4.947533 10.940311 2.420661 8.932911 30 C 10.165348 5.206671 12.111586 2.792280 9.999225 31 C 11.424075 6.621077 13.388476 4.230740 11.113271 32 H 4.774784 4.233518 4.826066 5.696569 5.926727 33 H 3.249328 3.803010 6.104450 4.653469 3.886818 34 H 2.645641 4.415177 5.193470 5.933276 4.133565 35 H 6.317827 4.859049 5.719940 4.845701 6.504866 36 H 5.992168 5.799843 4.319986 6.366728 6.458007 37 H 6.879280 4.684976 5.937877 5.333981 7.534751 38 H 3.772073 5.613354 5.072850 5.600864 3.255328 39 H 4.693295 7.213744 3.374146 7.351669 4.260212 40 H 4.572978 8.508076 2.162195 9.974881 5.821324 41 H 5.656971 9.384787 2.140186 9.782838 5.324186 42 H 1.081181 6.834405 4.883678 8.236851 3.149607 43 H 7.532333 1.079745 9.785388 2.942394 8.471193 44 H 3.132568 8.540012 5.760987 8.749203 1.080316 45 H 9.138173 2.733516 11.313530 2.160887 9.675653 46 H 7.405510 4.024587 8.792386 2.144887 7.173838 47 H 10.932699 5.075907 13.164979 3.406416 11.105836 48 H 9.554946 5.889509 11.091879 3.405840 9.030943 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076385 7.523526 8.388893 33 H 5.760568 4.917436 6.853106 6.159269 7.024210 34 H 6.967854 6.392481 8.195949 7.711658 8.523423 35 H 6.165423 4.640043 7.103093 5.822152 6.956042 36 H 7.644266 6.331766 8.697790 7.564965 8.663209 37 H 6.465355 5.532892 7.557271 6.772924 7.691355 38 H 6.941324 5.232763 7.797638 6.318420 7.526713 39 H 8.742542 6.938315 9.626662 8.016559 9.304289 40 H 11.146383 10.215075 12.380333 11.546059 12.563439 41 H 11.163748 9.421688 12.094712 10.501221 11.793720 42 H 9.253011 8.554369 10.402848 9.785225 10.644397 43 H 2.922145 4.302857 4.253106 5.302089 5.281330 44 H 9.922142 8.409820 10.686360 9.293986 10.398763 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348081 3.339765 0.000000 34 H 9.900865 2.572272 1.783362 0.000000 35 H 8.204488 3.061781 4.242455 4.689392 0.000000 36 H 9.946374 2.508469 4.738244 4.531343 1.778360 37 H 9.003866 2.491294 4.902254 4.834513 1.775070 38 H 8.704704 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280404 4.511958 4.671558 3.440653 40 H 13.928093 4.518466 6.127564 4.698527 6.484037 41 H 12.944109 5.765787 6.580100 6.222927 5.499927 42 H 11.950332 4.682614 3.642109 2.538437 6.704337 43 H 6.624264 5.171127 4.619720 5.177149 5.921567 44 H 11.423810 6.866483 4.775616 5.185165 7.119672 45 H 4.588548 6.831617 5.976388 6.978687 6.622291 46 H 4.604824 5.577377 4.406042 5.887797 3.796980 47 H 2.671638 8.955056 7.753314 9.040007 8.118678 48 H 2.672689 8.057882 6.640577 8.249609 6.050734 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058456 4.609623 2.411442 0.000000 40 H 5.016278 6.225303 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747154 2.505785 4.295408 42 H 6.217101 6.996832 4.581951 5.353534 4.200150 43 H 6.845619 5.663558 6.590821 8.268688 9.346257 44 H 7.142181 8.295276 3.773999 4.624579 6.596616 45 H 7.947770 6.665665 7.467791 9.247821 11.186743 46 H 5.509424 4.938347 4.305916 5.913598 9.449600 47 H 9.680450 8.464395 8.834298 10.687382 13.290140 48 H 7.817186 7.195476 6.406350 7.993918 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137057 0.000000 43 H 10.426379 7.483067 0.000000 44 H 5.531119 4.165461 9.327003 0.000000 45 H 11.601972 9.283007 2.275973 10.376382 0.000000 46 H 8.397907 7.972690 4.767848 7.614179 4.292868 47 H 13.148666 11.233808 4.712739 11.635848 2.464323 48 H 10.445786 10.201513 6.321598 9.276669 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188835310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000002967 -0.000001621 2 9 0.000000008 -0.000002325 -0.000000996 3 9 0.000000103 0.000001167 -0.000001161 4 8 0.000000022 0.000001383 0.000000476 5 7 -0.000000045 -0.000001011 0.000002264 6 7 0.000000116 -0.000000273 -0.000001006 7 7 -0.000000375 0.000000219 0.000003390 8 7 -0.000000345 -0.000001054 0.000004127 9 7 -0.000000024 0.000002567 0.000001212 10 6 -0.000000005 0.000000051 -0.000000152 11 6 0.000000099 -0.000000437 -0.000001713 12 6 -0.000000099 -0.000001286 0.000001098 13 6 0.000000036 0.000000324 -0.000000398 14 6 0.000000205 0.000001001 -0.000002799 15 6 0.000000114 -0.000001011 -0.000001536 16 6 0.000000047 -0.000000852 -0.000000817 17 6 0.000000044 0.000001834 -0.000000237 18 6 0.000000034 -0.000001069 -0.000000980 19 6 0.000000070 -0.000000619 -0.000001083 20 6 0.000000072 0.000002134 -0.000000489 21 6 -0.000000184 -0.000002015 0.000002954 22 6 0.000000059 -0.000002577 -0.000001274 23 6 0.000000056 0.000000901 -0.000000918 24 6 0.000000021 -0.000000292 -0.000000454 25 6 -0.000000123 0.000000019 0.000004167 26 6 -0.000000095 -0.000001051 -0.000000580 27 6 -0.000000004 0.000001210 0.000000147 28 6 -0.000000000 -0.000000370 0.000000022 29 6 -0.000000144 0.000001984 0.000000416 30 6 -0.000000059 0.000001187 0.000000438 31 6 0.000000144 0.000002086 0.000000828 32 1 0.000000106 -0.000001342 -0.000002209 33 1 -0.000000123 -0.000001347 0.000001437 34 1 -0.000000072 -0.000002467 0.000000569 35 1 0.000000171 0.000001922 -0.000002291 36 1 0.000000208 0.000001440 -0.000002996 37 1 0.000000260 0.000000656 -0.000003921 38 1 -0.000000089 0.000001452 0.000001528 39 1 0.000000036 0.000002775 0.000000084 40 1 0.000000056 -0.000001568 -0.000001411 41 1 0.000000081 0.000003296 -0.000000363 42 1 -0.000000212 -0.000003002 0.000002420 43 1 0.000000000 -0.000003553 -0.000001156 44 1 -0.000000334 0.000001004 0.000005159 45 1 0.000000038 -0.000002238 -0.000000991 46 1 0.000000053 0.000001839 0.000000115 47 1 0.000000030 -0.000000915 -0.000000184 48 1 0.000000026 0.000003192 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000054 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 53 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00199 0.00299 0.00414 0.00601 0.00718 Eigenvalues --- 0.00895 0.01066 0.01296 0.01454 0.01510 Eigenvalues --- 0.01698 0.01828 0.01925 0.02093 0.02121 Eigenvalues --- 0.02150 0.02156 0.02184 0.02189 0.02199 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02253 Eigenvalues --- 0.02267 0.02273 0.02281 0.02306 0.02480 Eigenvalues --- 0.02509 0.02719 0.02800 0.03696 0.04026 Eigenvalues --- 0.04742 0.04900 0.05200 0.05545 0.05650 Eigenvalues --- 0.05683 0.05795 0.05963 0.06748 0.06907 Eigenvalues --- 0.07565 0.08237 0.08283 0.09281 0.12661 Eigenvalues --- 0.14628 0.15613 0.15927 0.15969 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16029 0.16091 0.16145 0.16307 0.17135 Eigenvalues --- 0.17683 0.19499 0.21077 0.22022 0.22283 Eigenvalues --- 0.22618 0.23001 0.23465 0.24050 0.24112 Eigenvalues --- 0.24381 0.24647 0.24920 0.25009 0.25183 Eigenvalues --- 0.25424 0.25719 0.25942 0.26406 0.27666 Eigenvalues --- 0.28634 0.28735 0.29396 0.30410 0.31613 Eigenvalues --- 0.32503 0.33261 0.33762 0.34115 0.34494 Eigenvalues --- 0.34560 0.34575 0.34667 0.34897 0.35232 Eigenvalues --- 0.35470 0.35483 0.35518 0.35566 0.35599 Eigenvalues --- 0.35652 0.35729 0.35945 0.36094 0.36276 Eigenvalues --- 0.37103 0.40047 0.40694 0.42120 0.42576 Eigenvalues --- 0.43059 0.44031 0.44854 0.45890 0.46451 Eigenvalues --- 0.46660 0.46747 0.47431 0.47520 0.47703 Eigenvalues --- 0.47993 0.49565 0.49667 0.50305 0.52658 Eigenvalues --- 0.52921 0.53823 0.55423 0.56718 0.61875 Eigenvalues --- 0.64337 0.65625 1.29705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.68023418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99285383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00273 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 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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 0.000035 0.000004 NO Predicted change in Energy=-1.841760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571539 2.611222 2 9 0 -3.549532 -0.897127 1.751070 3 9 0 -6.947280 -0.978554 -1.464803 4 8 0 -0.786409 0.288454 -1.238355 5 7 0 -2.180544 2.002260 0.773494 6 7 0 1.563260 -1.046926 0.241369 7 7 0 -1.974275 2.736714 -0.338696 8 7 0 -3.798891 3.473458 0.762291 9 7 0 8.678240 0.816076 -1.719474 10 6 0 -1.504055 -0.188463 -0.127704 11 6 0 -0.870758 -1.550144 0.279586 12 6 0 -1.369847 0.828211 1.031405 13 6 0 -2.977505 -0.400396 -0.488775 14 6 0 -0.778379 -2.495452 -0.920789 15 6 0 0.492174 -1.365254 0.895447 16 6 0 -3.933659 -0.749688 0.462326 17 6 0 -3.426565 -0.254427 -1.801829 18 6 0 2.659916 -0.941209 1.072561 19 6 0 -5.271455 -0.949392 0.170819 20 6 0 -4.760794 -0.446802 -2.148072 21 6 0 -3.278490 2.444678 1.407151 22 6 0 2.403263 -1.186785 2.393783 23 6 0 -5.659409 -0.790798 -1.151168 24 6 0 3.963375 -0.574833 0.487430 25 6 0 -2.968162 3.607887 -0.299662 26 6 0 5.148925 -0.668168 1.227454 27 6 0 4.018644 -0.123107 -0.836923 28 6 0 6.363551 -0.309368 0.665067 29 6 0 5.229493 0.236630 -1.409429 30 6 0 6.405831 0.145842 -0.657937 31 6 0 7.664684 0.517191 -1.246630 32 1 0 -1.528604 -1.982801 1.041210 33 1 0 -0.322158 1.130807 1.103939 34 1 0 -1.694235 0.405383 1.982316 35 1 0 -0.109016 -2.071948 -1.670124 36 1 0 -1.764315 -2.646627 -1.366318 37 1 0 -0.385581 -3.463907 -0.603898 38 1 0 -1.010283 1.228986 -1.350740 39 1 0 -2.700448 0.008094 -2.562261 40 1 0 -5.980415 -1.215623 0.944439 41 1 0 -5.107658 -0.334464 -3.168029 42 1 0 -3.645443 1.993850 2.318772 43 1 0 3.080926 -1.154912 3.233787 44 1 0 -3.090182 4.364763 -1.060802 45 1 0 5.128722 -1.036454 2.247630 46 1 0 3.098645 -0.057520 -1.406024 47 1 0 7.280456 -0.384526 1.238713 48 1 0 5.271326 0.588745 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725212 4.679014 0.000000 4 O 4.541206 4.239943 6.293880 0.000000 5 N 4.970438 3.352048 6.051198 2.988023 0.000000 6 N 2.561594 5.333130 8.680149 3.081196 4.857650 7 N 5.886840 4.478098 6.308891 2.866076 1.348680 8 N 7.036553 4.487970 5.890052 4.818909 2.187143 9 N 9.348776 12.825683 15.730303 9.491546 11.204246 10 C 3.804036 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347734 2.385730 3.818253 12 C 3.567233 2.871538 6.372065 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955746 4.168064 6.375913 2.801972 5.006602 15 C 1.746458 4.157718 7.814461 2.987079 4.300982 16 C 5.213301 1.352832 3.584427 3.724949 3.277721 17 C 6.213511 3.612655 3.610177 2.753661 3.643829 18 C 2.536445 6.246564 9.936691 4.327766 5.673051 19 C 6.521850 2.337722 2.341901 4.861448 4.316155 20 C 7.363718 4.107708 2.351667 4.142937 4.603384 21 C 5.810710 3.370371 5.781579 4.225928 1.342661 22 C 1.716613 5.994393 10.117544 5.053985 5.814347 23 C 7.468292 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625249 11.091285 5.126797 6.668657 25 C 7.005975 4.983839 6.182748 4.081645 2.085677 26 C 4.704223 8.717209 12.396078 6.497963 7.813986 27 C 4.970672 8.035801 11.017146 4.839324 6.748375 28 C 6.078993 9.989698 13.496754 7.423095 8.851946 29 C 6.288890 9.399226 12.237383 6.018557 7.924094 30 C 6.759238 10.295647 13.424637 7.217031 8.900625 31 C 8.193567 11.693807 14.689940 8.454191 10.159471 32 H 2.793054 2.401403 6.053979 3.302404 4.046901 33 H 3.272975 3.866165 7.412157 2.532080 2.078996 34 H 3.201757 2.278625 6.433692 3.348215 2.061010 35 H 4.394183 4.992186 6.928168 2.493348 5.182824 36 H 4.823989 3.995730 5.445667 3.096349 5.134607 37 H 3.898099 4.705828 7.069231 3.826671 5.915917 38 H 5.159399 4.537551 6.335154 0.973319 2.545552 39 H 6.413107 4.488340 4.495939 2.344115 3.921002 40 H 6.937546 2.580948 2.606813 5.831342 4.982270 41 H 8.317333 5.190557 2.588443 4.773349 5.437267 42 H 5.662973 2.947751 5.835474 4.871920 2.129291 43 H 2.453564 6.799107 11.075773 6.086020 6.610888 44 H 7.964192 5.983738 6.602383 4.685637 3.126261 45 H 4.431679 8.693565 12.633896 6.992585 8.051847 46 H 4.896166 7.407458 10.088229 3.904030 6.071477 47 H 6.783163 10.854211 14.494493 8.465404 9.768506 48 H 7.114331 9.875761 12.356788 6.181912 8.235095 6 7 8 9 10 6 N 0.000000 7 N 5.212156 0.000000 8 N 7.032630 2.254814 0.000000 9 N 7.611743 10.911988 12.996139 0.000000 10 C 3.206493 2.970233 4.412258 10.354804 0.000000 11 C 2.485787 4.469584 5.834684 10.038855 1.555997 12 C 3.569792 2.425881 3.601389 10.417847 1.547634 13 C 4.644315 3.297037 4.152901 11.783498 1.531778 14 C 2.988664 5.398570 6.898125 10.051456 2.545149 15 C 1.294749 4.942937 6.468702 8.866098 2.533103 16 C 5.509382 4.078704 4.235930 12.894645 2.562437 17 C 5.449869 3.632744 4.539875 12.152328 2.550115 18 C 1.380113 6.082310 7.829542 6.863216 4.398400 19 C 6.835775 4.971758 4.698924 14.187462 3.855052 20 C 6.786990 4.601446 4.976335 13.505043 3.841220 21 C 6.082178 2.198691 1.321003 12.465614 3.526731 22 C 2.314747 6.482525 7.927568 7.765672 4.756226 23 C 7.360143 5.165624 5.030580 14.438601 4.321718 24 C 2.458449 6.848688 8.758823 5.388414 5.515475 25 C 6.518726 1.322224 1.354964 12.060214 4.072524 26 C 3.738023 8.048977 9.870807 4.831504 6.806520 27 C 2.836382 6.658970 8.752520 4.834542 5.568435 28 C 4.875070 8.933393 10.844097 3.508624 7.908371 29 C 4.220654 7.700077 9.833878 3.510803 6.867620 30 C 5.067736 8.777284 10.827115 2.596135 7.934684 31 C 6.472092 9.932782 12.007865 1.157675 9.263677 32 H 3.327947 4.937265 5.916313 10.937768 2.141637 33 H 3.006884 2.718387 4.206234 9.438108 2.157383 34 H 3.968800 3.301610 3.915497 11.020897 2.200229 35 H 2.738792 5.326830 7.091075 9.249810 2.805834 36 H 4.026966 5.484565 6.791606 11.007360 2.764863 37 H 3.217802 6.406402 7.851381 10.085416 3.493748 38 H 3.786517 2.055909 4.156789 9.704326 1.936179 39 H 5.210817 3.594014 4.926253 11.438430 2.719753 40 H 7.578245 5.772050 5.174911 15.036636 4.716179 41 H 7.525472 5.220665 5.626771 13.909458 4.717079 42 H 6.379068 3.225955 2.153002 13.021818 3.915773 43 H 3.357013 7.311802 8.652281 7.729781 5.766775 44 H 7.255105 2.101720 2.149503 12.309460 4.911042 45 H 4.091175 8.448577 10.111766 5.636387 7.096129 46 H 2.459723 5.889096 8.046452 5.656262 4.778713 47 H 5.841215 9.893453 11.741505 3.485128 8.892310 48 H 4.856242 7.842389 10.040272 3.488463 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899696 3.067906 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862187 4.489378 17 C 3.541655 3.664616 1.395375 3.579289 4.885259 18 C 3.669506 4.401310 5.874587 4.267434 2.215917 19 C 4.442844 4.372988 2.449217 4.875411 5.823869 20 C 4.716276 4.820088 2.436296 4.643578 6.140052 21 C 4.798664 2.529243 3.432138 6.006225 5.384731 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055179 5.077908 2.789943 5.175264 6.508502 24 C 4.935917 5.541453 7.011364 5.306231 3.583361 25 C 5.598207 3.471736 4.012753 6.513961 6.175302 26 C 6.157347 6.691186 8.309995 6.564058 4.720327 27 C 5.214334 5.781997 7.010292 5.352241 4.120682 28 C 7.350058 7.825199 9.412490 7.635514 5.970012 29 C 6.577112 7.061086 8.283009 6.617974 5.506422 30 C 7.530211 7.986281 9.400745 7.658878 6.298234 31 C 8.913865 9.322495 10.708524 8.970368 7.718613 32 H 1.095456 2.815508 2.635180 2.162195 2.118055 33 H 2.857975 1.092922 3.454300 4.178207 2.633805 34 H 2.720568 1.090066 2.898682 4.204955 3.016094 35 H 2.157289 4.159191 3.523904 1.090369 2.728186 36 H 2.170188 4.240186 2.699531 1.092437 3.442272 37 H 2.162967 4.697368 4.014527 1.092069 2.724488 38 H 3.225057 2.442237 2.695892 3.756338 3.746040 39 H 3.721822 3.918868 2.131424 3.557600 4.902516 40 H 5.163577 5.044022 3.425809 5.672584 6.474504 41 H 5.596002 5.740930 3.423491 5.335035 6.995175 42 H 4.941361 2.862580 3.749784 6.234472 5.516277 43 H 4.949679 5.347209 7.150619 5.826815 3.494812 44 H 6.458221 4.454670 4.800693 7.240620 7.035146 45 H 6.334891 6.869322 8.579243 6.860131 4.840877 46 H 4.563482 5.166527 6.154552 4.605462 3.714920 47 H 8.289806 8.737359 10.402415 8.606061 6.867345 48 H 7.047263 7.494796 8.532628 6.957096 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766021 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394984 4.195789 6.844037 4.125547 4.816378 22 C 6.639139 7.242883 1.368139 7.993699 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899010 7.743035 1.474997 9.247844 9.114460 25 C 4.527834 4.169425 7.365632 5.127895 4.803192 26 C 9.115119 9.104217 2.508726 10.477589 10.471185 27 C 8.082065 7.508624 2.482249 9.381056 8.882703 28 C 10.308614 10.096285 3.779178 11.663073 11.475352 29 C 9.404236 8.678852 3.761690 10.685211 10.040842 30 C 10.438488 9.906802 4.267105 11.757780 11.281190 31 C 11.791822 11.131911 5.705548 13.095942 12.495374 32 H 2.764048 3.830457 4.316202 3.979252 4.793523 33 H 4.121998 4.472103 3.631391 5.449172 5.724152 34 H 2.942716 4.213795 4.647536 4.232427 5.214414 35 H 4.574233 3.785084 4.058063 5.594638 4.950613 36 H 3.412971 2.945397 5.332017 4.188487 3.798586 37 H 4.592676 4.580762 4.295297 5.549300 5.534427 38 H 3.968437 2.870961 4.904334 5.021759 4.184536 39 H 3.353083 1.083707 6.545732 3.872541 2.150234 40 H 2.153773 3.871438 8.645637 1.082586 3.412065 41 H 3.837989 2.167713 8.870510 3.398951 1.083164 42 H 3.325127 4.699150 7.065774 3.990024 5.210901 43 H 7.553119 8.277423 2.212197 8.898667 9.537211 44 H 5.402683 4.690330 8.109760 5.874954 5.208096 45 H 9.241012 9.497506 2.735848 10.605867 10.838469 46 H 7.309113 6.540168 2.667728 8.563903 7.903983 47 H 11.246888 11.131133 4.656919 12.609914 12.508632 48 H 9.742289 8.761505 4.632127 10.968203 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762571 8.816471 0.000000 24 C 7.899869 2.538231 9.763688 0.000000 25 C 2.088677 7.687376 5.226500 8.133933 0.000000 26 C 8.985734 3.027861 11.067654 1.400670 9.300744 27 C 8.054660 3.765412 9.706145 1.400365 7.938793 28 C 10.055069 4.409331 12.168897 2.421337 10.166438 29 C 9.230080 4.947535 10.940315 2.420661 8.933002 30 C 10.165398 5.206672 12.111589 2.792280 9.999294 31 C 11.424133 6.621079 13.388479 4.230741 11.113351 32 H 4.774786 4.233519 4.826068 5.696568 5.926724 33 H 3.249322 3.803005 6.104451 4.653502 3.886819 34 H 2.645638 4.415178 5.193474 5.933301 4.133564 35 H 6.317839 4.859053 5.719922 4.845695 6.504876 36 H 5.992181 5.799845 4.319970 6.366721 6.458014 37 H 6.879289 4.684979 5.937868 5.333963 7.534757 38 H 3.772086 5.613350 5.072843 5.600884 3.255339 39 H 4.693326 7.213735 3.374146 7.351663 4.260227 40 H 4.572998 8.508084 2.162196 9.974890 5.821315 41 H 5.657009 9.384782 2.140186 9.782831 5.324199 42 H 1.081181 6.834392 4.883729 8.236872 3.149607 43 H 7.532318 1.079745 9.785390 2.942394 8.471186 44 H 3.132568 8.540011 5.760982 8.749246 1.080316 45 H 9.138156 2.733512 11.313529 2.160887 9.675647 46 H 7.405592 4.024590 8.792392 2.144887 7.173939 47 H 10.932708 5.075905 13.164979 3.406416 11.105861 48 H 9.555037 5.889511 11.091885 3.405840 9.031060 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808256 6.144738 8.076384 7.523522 8.388891 33 H 5.760583 4.917500 6.853132 6.159335 7.024258 34 H 6.967867 6.392526 8.195971 7.711707 8.523460 35 H 6.165428 4.640019 7.103093 5.822128 6.956030 36 H 7.644268 6.331747 8.697788 7.564944 8.663196 37 H 6.465351 5.532851 7.557260 6.772880 7.691325 38 H 6.941334 5.232806 7.797656 6.318467 7.526747 39 H 8.742535 6.938314 9.626656 8.016559 9.304287 40 H 11.146391 10.215088 12.380342 11.546072 12.563451 41 H 11.163741 9.421682 12.094705 10.501215 11.793714 42 H 9.253011 8.554423 10.402861 9.785285 10.644437 43 H 2.922142 4.302861 4.253105 5.302093 5.281333 44 H 9.922167 8.409905 10.686402 9.294086 10.398840 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348134 3.339761 0.000000 34 H 9.900907 2.572263 1.783362 0.000000 35 H 8.204474 3.061781 4.242463 4.689392 0.000000 36 H 9.946360 2.508469 4.738248 4.531338 1.778360 37 H 9.003833 2.491296 4.902257 4.834509 1.775070 38 H 8.704742 4.038026 2.551197 3.500768 3.436634 39 H 10.460689 4.280406 4.511959 4.671561 3.440639 40 H 13.928107 4.518467 6.127565 4.698531 6.484023 41 H 12.944102 5.765789 6.580101 6.222932 5.499908 42 H 11.950380 4.682620 3.642099 2.538433 6.704351 43 H 6.624266 5.171128 4.619712 5.177148 5.921572 44 H 11.423899 6.866480 4.775619 5.185164 7.119682 45 H 4.588548 6.831619 5.976382 6.978684 6.622307 46 H 4.604824 5.577373 4.406124 5.887854 3.796940 47 H 2.671639 8.955056 7.753331 9.040021 8.118683 48 H 2.672689 8.057878 6.640657 8.249669 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792835 0.000000 39 H 3.058458 4.609618 2.411435 0.000000 40 H 5.016261 6.225295 5.995513 4.955059 0.000000 41 H 4.446369 6.218214 4.747146 2.505785 4.295409 42 H 6.217118 6.996843 4.581965 5.353571 4.200192 43 H 6.845621 5.663563 6.590815 8.268678 9.346267 44 H 7.142188 8.295282 3.774009 4.624591 6.596601 45 H 7.947782 6.665679 7.467789 9.247813 11.186749 46 H 5.509394 4.938290 4.305977 5.913600 9.449615 47 H 9.680452 8.464391 8.834310 10.687375 13.290148 48 H 7.817157 7.195420 6.406411 7.993921 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137108 0.000000 43 H 10.426374 7.483047 0.000000 44 H 5.531125 4.165461 9.326997 0.000000 45 H 11.601966 9.282983 2.275963 10.376380 0.000000 46 H 8.397902 7.972763 4.767854 7.614286 4.292868 47 H 13.148659 11.233809 4.712735 11.635878 2.464322 48 H 10.445780 10.201593 6.321603 9.276798 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619904 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3175784351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000217 -0.000003027 -0.000001728 2 9 -0.000000016 -0.000002304 -0.000001016 3 9 0.000000068 0.000001193 -0.000001141 4 8 -0.000000042 0.000001314 0.000000488 5 7 -0.000000165 -0.000001076 0.000002814 6 7 0.000000045 -0.000000155 -0.000001289 7 7 0.000000070 0.000000295 0.000003130 8 7 -0.000000171 -0.000001447 0.000004133 9 7 -0.000000014 0.000002695 0.000001221 10 6 -0.000000070 -0.000000060 -0.000000122 11 6 0.000000104 -0.000000415 -0.000001698 12 6 -0.000000220 -0.000001421 0.000000925 13 6 0.000000033 0.000000392 -0.000000349 14 6 0.000000210 0.000001084 -0.000002753 15 6 -0.000000130 -0.000001050 -0.000001397 16 6 0.000000004 -0.000000855 -0.000000897 17 6 0.000000094 0.000001822 -0.000000123 18 6 0.000000075 -0.000001096 -0.000000826 19 6 0.000000124 -0.000000593 -0.000001023 20 6 0.000000047 0.000002128 -0.000000460 21 6 -0.000000434 -0.000001784 0.000002836 22 6 -0.000000055 -0.000002683 -0.000001081 23 6 0.000000079 0.000000878 -0.000000930 24 6 0.000000001 -0.000000288 -0.000000565 25 6 -0.000000514 0.000000256 0.000004261 26 6 0.000000092 -0.000001109 -0.000000492 27 6 0.000000053 0.000001220 0.000000103 28 6 0.000000175 -0.000000212 -0.000000412 29 6 0.000000262 0.000002051 0.000000561 30 6 -0.000000023 0.000001214 0.000000451 31 6 -0.000000245 0.000001839 0.000001028 32 1 0.000000145 -0.000001394 -0.000002273 33 1 -0.000000082 -0.000001295 0.000001409 34 1 -0.000000029 -0.000002411 0.000000535 35 1 0.000000178 0.000001903 -0.000002308 36 1 0.000000230 0.000001448 -0.000002981 37 1 0.000000274 0.000000655 -0.000003917 38 1 -0.000000018 0.000001492 0.000001540 39 1 0.000000033 0.000002743 0.000000057 40 1 0.000000051 -0.000001548 -0.000001446 41 1 0.000000066 0.000003297 -0.000000361 42 1 -0.000000105 -0.000002970 0.000002283 43 1 -0.000000015 -0.000003552 -0.000001177 44 1 -0.000000248 0.000000961 0.000005129 45 1 0.000000004 -0.000002259 -0.000001008 46 1 -0.000000056 0.000001853 0.000000116 47 1 -0.000000070 -0.000000919 -0.000000236 48 1 -0.000000011 0.000003187 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000064 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 54 DE= 1.23D-11 DEPred=-1.84D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00228 0.00291 0.00388 0.00604 0.00734 Eigenvalues --- 0.00894 0.01058 0.01302 0.01452 0.01507 Eigenvalues --- 0.01685 0.01826 0.01927 0.02093 0.02121 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02253 Eigenvalues --- 0.02266 0.02273 0.02281 0.02308 0.02476 Eigenvalues --- 0.02509 0.02718 0.02807 0.03693 0.04029 Eigenvalues --- 0.04745 0.04899 0.05200 0.05545 0.05650 Eigenvalues --- 0.05682 0.05794 0.05955 0.06735 0.06931 Eigenvalues --- 0.07570 0.08244 0.08302 0.09277 0.12663 Eigenvalues --- 0.14635 0.15604 0.15927 0.15975 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16032 0.16087 0.16148 0.16314 0.17140 Eigenvalues --- 0.17674 0.19582 0.21086 0.22023 0.22282 Eigenvalues --- 0.22618 0.22958 0.23469 0.24052 0.24108 Eigenvalues --- 0.24396 0.24703 0.24919 0.25011 0.25191 Eigenvalues --- 0.25408 0.25752 0.25947 0.26408 0.27674 Eigenvalues --- 0.28613 0.28708 0.29383 0.30405 0.31615 Eigenvalues --- 0.32612 0.33211 0.33757 0.34089 0.34494 Eigenvalues --- 0.34561 0.34576 0.34689 0.34894 0.35223 Eigenvalues --- 0.35465 0.35481 0.35511 0.35577 0.35601 Eigenvalues --- 0.35654 0.35734 0.35950 0.36100 0.36266 Eigenvalues --- 0.37070 0.40079 0.40686 0.42129 0.42571 Eigenvalues --- 0.43055 0.44023 0.44816 0.45894 0.46459 Eigenvalues --- 0.46657 0.46747 0.47426 0.47515 0.47706 Eigenvalues --- 0.48003 0.49623 0.49737 0.50303 0.52523 Eigenvalues --- 0.52898 0.53817 0.55441 0.56718 0.61847 Eigenvalues --- 0.64256 0.65696 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.26001737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27578637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 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 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.518283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571566 2.611221 2 9 0 -3.549524 -0.897120 1.751081 3 9 0 -6.947291 -0.978533 -1.464774 4 8 0 -0.786410 0.288434 -1.238364 5 7 0 -2.180524 2.002261 0.773478 6 7 0 1.563256 -1.046933 0.241371 7 7 0 -1.974239 2.736715 -0.338711 8 7 0 -3.798878 3.473451 0.762243 9 7 0 8.678225 0.816126 -1.719460 10 6 0 -1.504054 -0.188473 -0.127707 11 6 0 -0.870761 -1.550155 0.279588 12 6 0 -1.369836 0.828208 1.031396 13 6 0 -2.977507 -0.400399 -0.488769 14 6 0 -0.778385 -2.495465 -0.920785 15 6 0 0.492172 -1.365267 0.895448 16 6 0 -3.933658 -0.749683 0.462338 17 6 0 -3.426573 -0.254430 -1.801820 18 6 0 2.659914 -0.941221 1.072563 19 6 0 -5.271456 -0.949379 0.170839 20 6 0 -4.760805 -0.446798 -2.148056 21 6 0 -3.278484 2.444674 1.407114 22 6 0 2.403263 -1.186809 2.393783 23 6 0 -5.659416 -0.790786 -1.151146 24 6 0 3.963371 -0.574835 0.487433 25 6 0 -2.968131 3.607883 -0.299696 26 6 0 5.148925 -0.668194 1.227447 27 6 0 4.018633 -0.123073 -0.836908 28 6 0 6.363549 -0.309381 0.665063 29 6 0 5.229480 0.236676 -1.409411 30 6 0 6.405822 0.145865 -0.657928 31 6 0 7.664671 0.517229 -1.246618 32 1 0 -1.528608 -1.982809 1.041212 33 1 0 -0.322144 1.130797 1.103926 34 1 0 -1.694225 0.405388 1.982310 35 1 0 -0.109019 -2.071965 -1.670119 36 1 0 -1.764320 -2.646636 -1.366315 37 1 0 -0.385591 -3.463921 -0.603892 38 1 0 -1.010269 1.228969 -1.350747 39 1 0 -2.700458 0.008084 -2.562257 40 1 0 -5.980415 -1.215603 0.944463 41 1 0 -5.107674 -0.334459 -3.168011 42 1 0 -3.645451 1.993847 2.318729 43 1 0 3.080927 -1.154940 3.233786 44 1 0 -3.090140 4.364758 -1.060838 45 1 0 5.128727 -1.036510 2.247613 46 1 0 3.098631 -0.057469 -1.406002 47 1 0 7.280457 -0.384557 1.238701 48 1 0 5.271308 0.588820 -2.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541216 4.239943 6.293879 0.000000 5 N 4.970453 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333122 8.680151 3.081193 4.857634 7 N 5.886851 4.478115 6.308909 2.866076 1.348681 8 N 7.036572 4.487969 5.890014 4.818892 2.187143 9 N 9.348775 12.825667 15.730302 9.491535 11.204200 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567247 2.871541 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168068 6.375924 2.801966 5.006601 15 C 1.746457 4.157713 7.814462 2.987081 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753660 3.643824 18 C 2.536444 6.246555 9.936692 4.327769 5.673039 19 C 6.521849 2.337722 2.341901 4.861447 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810731 3.370366 5.781542 4.225915 1.342661 22 C 1.716613 5.994386 10.117544 5.053993 5.814350 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625239 11.091285 5.126795 6.668635 25 C 7.005989 4.983850 6.182744 4.081635 2.085677 26 C 4.704224 8.717202 12.396080 6.497966 7.813977 27 C 4.970670 8.035785 11.017146 4.839312 6.748329 28 C 6.078994 9.989689 13.496756 7.423094 8.851928 29 C 6.288889 9.399209 12.237383 6.018544 7.924043 30 C 6.759237 10.295633 13.424637 7.217024 8.900588 31 C 8.193566 11.693792 14.689940 8.454182 10.159428 32 H 2.793053 2.401403 6.053978 3.302403 4.046907 33 H 3.272991 3.866166 7.412156 2.532082 2.078995 34 H 3.201771 2.278625 6.433687 3.348216 2.061011 35 H 4.394178 4.992189 6.928183 2.493343 5.182820 36 H 4.823985 3.995738 5.445682 3.096339 5.134607 37 H 3.898089 4.705830 7.069242 3.826667 5.915917 38 H 5.159405 4.537555 6.335163 0.973319 2.545547 39 H 6.413113 4.488339 4.495939 2.344114 3.920995 40 H 6.937542 2.580948 2.606813 5.831341 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662997 2.947730 5.835416 4.871904 2.129291 43 H 2.453564 6.799101 11.075772 6.086029 6.610892 44 H 7.964204 5.983751 6.602388 4.685627 3.126261 45 H 4.431681 8.693562 12.633898 6.992593 8.051854 46 H 4.896164 7.407439 10.088228 3.904010 6.071416 47 H 6.783164 10.854204 14.494495 8.465406 9.768495 48 H 7.114329 9.875741 12.356788 6.181893 8.235031 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611743 10.911925 12.996088 0.000000 10 C 3.206488 2.970239 4.412246 10.354791 0.000000 11 C 2.485787 4.469587 5.834675 10.038855 1.555997 12 C 3.569778 2.425880 3.601389 10.417815 1.547634 13 C 4.644313 3.297052 4.152878 11.783489 1.531778 14 C 2.988668 5.398572 6.898110 10.051467 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533103 16 C 5.509378 4.078722 4.235915 12.894634 2.562437 17 C 5.449870 3.632756 4.539838 12.152326 2.550115 18 C 1.380113 6.082292 7.829534 6.863216 4.398397 19 C 6.835773 4.971777 4.698901 14.187454 3.855052 20 C 6.786993 4.601460 4.976293 13.505043 3.841220 21 C 6.082164 2.198692 1.321003 12.465573 3.526718 22 C 2.314747 6.482521 7.927578 7.765671 4.756229 23 C 7.360144 5.165641 5.030545 14.438598 4.321718 24 C 2.458449 6.848655 8.758803 5.388414 5.515469 25 C 6.518706 1.322225 1.354964 12.060151 4.072520 26 C 3.738022 8.048957 9.870806 4.831504 6.806519 27 C 2.836384 6.658911 8.752471 4.834542 5.568421 28 C 4.875070 8.933362 10.844085 3.508624 7.908367 29 C 4.220655 7.700010 9.833821 3.510803 6.867605 30 C 5.067736 8.777233 10.827077 2.596135 7.934674 31 C 6.472092 9.932724 12.007819 1.157675 9.263665 32 H 3.327948 4.937274 5.916309 10.937769 2.141638 33 H 3.006866 2.718379 4.206239 9.438071 2.157383 34 H 3.968789 3.301610 3.915500 11.020867 2.200229 35 H 2.738794 5.326829 7.091057 9.249819 2.805834 36 H 4.026968 5.484570 6.791587 11.007369 2.764861 37 H 3.217811 6.406404 7.851368 10.085438 3.493748 38 H 3.786503 2.055907 4.156773 9.704294 1.936180 39 H 5.210820 3.594020 4.926215 11.438430 2.719752 40 H 7.578242 5.772070 5.174895 15.036626 4.716180 41 H 7.525477 5.220676 5.626724 13.909463 4.717079 42 H 6.379058 3.225955 2.153001 13.021789 3.915756 43 H 3.357013 7.311799 8.652296 7.729779 5.766779 44 H 7.255083 2.101720 2.149503 12.309386 4.911040 45 H 4.091173 8.448574 10.111785 5.636388 7.096132 46 H 2.459726 5.889022 8.046384 5.656262 4.778693 47 H 5.841214 9.893430 11.741503 3.485127 8.892308 48 H 4.856244 7.842306 10.040196 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862192 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401301 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140055 21 C 4.798656 2.529242 3.432113 6.006212 5.384729 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055181 5.077906 2.789943 5.175275 6.508503 24 C 4.935917 5.541436 7.011361 5.306236 3.583362 25 C 5.598204 3.471735 4.012750 6.513954 6.175297 26 C 6.157346 6.691180 8.309994 6.564055 4.720327 27 C 5.214336 5.781962 7.010284 5.352257 4.120683 28 C 7.350058 7.825186 9.412488 7.635515 5.970012 29 C 6.577114 7.061049 8.283000 6.617990 5.506423 30 C 7.530211 7.986254 9.400738 7.658886 6.298234 31 C 8.913865 9.322466 10.708517 8.970378 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159188 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756334 3.746036 39 H 3.721825 3.918864 2.131423 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672593 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941350 2.862580 3.749748 6.234455 5.516276 43 H 4.949679 5.347213 7.150620 5.826813 3.494812 44 H 6.458218 4.454669 4.800695 7.240613 7.035141 45 H 6.334888 6.869328 8.579245 6.860121 4.840875 46 H 4.563485 5.166480 6.154540 4.605487 3.714921 47 H 8.289805 8.737352 10.402414 8.606058 6.867345 48 H 7.047266 7.494750 8.532616 6.957119 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394963 4.195754 6.844032 4.125519 4.816338 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743036 1.474997 9.247840 9.114463 25 C 4.527839 4.169414 7.365618 5.127899 4.803181 26 C 9.115116 9.104220 2.508727 10.477587 10.471188 27 C 8.082055 7.508622 2.482249 9.381049 8.882704 28 C 10.308609 10.096287 3.779179 11.663070 11.475355 29 C 9.404225 8.678850 3.761690 10.685204 10.040843 30 C 10.438479 9.906802 4.267105 11.757773 11.281191 31 C 11.791812 11.131909 5.705548 13.095935 12.495375 32 H 2.764047 3.830456 4.316202 3.979251 4.793522 33 H 4.121998 4.472102 3.631379 5.449171 5.724150 34 H 2.942714 4.213791 4.647528 4.232424 5.214409 35 H 4.574240 3.785095 4.058063 5.594648 4.950627 36 H 3.412980 2.945403 5.332017 4.188500 3.798596 37 H 4.592680 4.580768 4.295301 5.549307 5.534435 38 H 3.968444 2.870969 4.904325 5.021766 4.184544 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325087 4.699104 7.065775 3.989975 5.210847 43 H 7.553115 8.277427 2.212197 8.898663 9.537214 44 H 5.402693 4.690324 8.109742 5.874965 5.208092 45 H 9.241011 9.497511 2.735848 10.605866 10.838473 46 H 7.309100 6.540164 2.667728 8.563894 7.903983 47 H 11.246885 11.131136 4.656919 12.609911 12.508636 48 H 9.742276 8.761501 4.632127 10.968194 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762534 8.816471 0.000000 24 C 7.899855 2.538231 9.763688 0.000000 25 C 2.088677 7.687377 5.226497 8.133905 0.000000 26 C 8.985736 3.027863 11.067654 1.400670 9.300731 27 C 8.054618 3.765410 9.706143 1.400365 7.938734 28 C 10.055061 4.409332 12.168897 2.421337 10.166413 29 C 9.230034 4.947534 10.940313 2.420661 8.932935 30 C 10.165368 5.206672 12.111588 2.792280 9.999244 31 C 11.424097 6.621078 13.388477 4.230740 11.113293 32 H 4.774783 4.233518 4.826068 5.696569 5.926727 33 H 3.249329 3.803009 6.104449 4.653481 3.886818 34 H 2.645641 4.415179 5.193470 5.933286 4.133565 35 H 6.317825 4.859050 5.719936 4.845698 6.504865 36 H 5.992165 5.799844 4.319983 6.366725 6.458007 37 H 6.879278 4.684976 5.937876 5.333974 7.534750 38 H 3.772073 5.613350 5.072851 5.600867 3.255328 39 H 4.693292 7.213742 3.374146 7.351668 4.260209 40 H 4.572975 8.508079 2.162195 9.974885 5.821323 41 H 5.656967 9.384787 2.140186 9.782837 5.324184 42 H 1.081181 6.834409 4.883673 8.236864 3.149607 43 H 7.532334 1.079745 9.785389 2.942394 8.471191 44 H 3.132568 8.540010 5.760986 8.749213 1.080316 45 H 9.138177 2.733515 11.313531 2.160887 9.675653 46 H 7.405534 4.024588 8.792388 2.144887 7.173863 47 H 10.932710 5.075907 13.164980 3.406416 11.105845 48 H 9.554974 5.889509 11.091881 3.405840 9.030973 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523525 8.388892 33 H 5.760575 4.917456 6.853117 6.159290 7.024226 34 H 6.967861 6.392496 8.195959 7.711675 8.523436 35 H 6.165423 4.640035 7.103091 5.822144 6.956037 36 H 7.644265 6.331760 8.697788 7.564958 8.663203 37 H 6.465351 5.532879 7.557265 6.772910 7.691343 38 H 6.941325 5.232772 7.797641 6.318430 7.526721 39 H 8.742541 6.938315 9.626661 8.016560 9.304289 40 H 11.146386 10.215080 12.380336 11.546063 12.563443 41 H 11.163747 9.421687 12.094711 10.501220 11.793719 42 H 9.253021 8.554389 10.402862 9.785248 10.644417 43 H 2.922145 4.302858 4.253106 5.302090 5.281331 44 H 9.922149 8.409841 10.686371 9.294011 10.398783 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348098 3.339765 0.000000 34 H 9.900880 2.572271 1.783362 0.000000 35 H 8.204482 3.061781 4.242457 4.689393 0.000000 36 H 9.946368 2.508469 4.738245 4.531342 1.778360 37 H 9.003853 2.491295 4.902255 4.834513 1.775070 38 H 8.704712 4.038027 2.551191 3.500765 3.436629 39 H 10.460690 4.280406 4.511957 4.671557 3.440650 40 H 13.928098 4.518467 6.127564 4.698528 6.484033 41 H 12.944107 5.765789 6.580099 6.222926 5.499924 42 H 11.950354 4.682612 3.642110 2.538437 6.704334 43 H 6.624264 5.171128 4.619718 5.177150 5.921569 44 H 11.423833 6.866483 4.775615 5.185165 7.119671 45 H 4.588548 6.831617 5.976390 6.978690 6.622294 46 H 4.604824 5.577377 4.406066 5.887814 3.796968 47 H 2.671638 8.955056 7.753322 9.040015 8.118677 48 H 2.672688 8.057881 6.640601 8.249628 6.050723 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058459 4.609623 2.411442 0.000000 40 H 5.016274 6.225302 5.995521 4.955059 0.000000 41 H 4.446379 6.218224 4.747154 2.505785 4.295408 42 H 6.217096 6.996830 4.581951 5.353530 4.200146 43 H 6.845620 5.663560 6.590816 8.268685 9.346261 44 H 7.142182 8.295276 3.774000 4.624577 6.596616 45 H 7.947772 6.665666 7.467788 9.247819 11.186746 46 H 5.509415 4.938330 4.305930 5.913599 9.449604 47 H 9.680449 8.464391 8.834299 10.687381 13.290144 48 H 7.817176 7.195458 6.406364 7.993919 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137052 0.000000 43 H 10.426378 7.483071 0.000000 44 H 5.531117 4.165460 9.327000 0.000000 45 H 11.601972 9.283012 2.275972 10.376382 0.000000 46 H 8.397906 7.972713 4.767849 7.614204 4.292868 47 H 13.148665 11.233820 4.712738 11.635856 2.464323 48 H 10.445785 10.201540 6.321599 9.276700 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186526846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000003020 -0.000001534 2 9 0.000000086 -0.000002347 -0.000000808 3 9 0.000000223 0.000001180 -0.000001115 4 8 0.000000047 0.000001393 0.000000543 5 7 -0.000000206 -0.000000916 0.000002355 6 7 0.000000109 -0.000000198 -0.000001033 7 7 -0.000000379 0.000000266 0.000003091 8 7 -0.000000298 -0.000001222 0.000004321 9 7 0.000000046 0.000002592 0.000001201 10 6 0.000000078 0.000000080 -0.000000271 11 6 0.000000080 -0.000000421 -0.000001770 12 6 -0.000000012 -0.000001432 0.000001088 13 6 0.000000226 0.000000379 -0.000000375 14 6 0.000000208 0.000001013 -0.000002844 15 6 0.000000176 -0.000000969 -0.000001530 16 6 -0.000000060 -0.000000890 -0.000000901 17 6 -0.000000091 0.000001840 -0.000000375 18 6 0.000000040 -0.000001077 -0.000001070 19 6 -0.000000067 -0.000000621 -0.000001140 20 6 0.000000114 0.000002125 -0.000000415 21 6 -0.000000372 -0.000001851 0.000003029 22 6 -0.000000017 -0.000002577 -0.000001278 23 6 -0.000000007 0.000000909 -0.000000989 24 6 0.000000066 -0.000000287 -0.000000431 25 6 0.000000051 -0.000000004 0.000004134 26 6 -0.000000114 -0.000001055 -0.000000548 27 6 0.000000009 0.000001201 0.000000118 28 6 0.000000017 -0.000000285 -0.000000097 29 6 -0.000000015 0.000001971 0.000000459 30 6 0.000000091 0.000001247 0.000000333 31 6 -0.000000200 0.000001979 0.000000971 32 1 0.000000075 -0.000001360 -0.000002180 33 1 -0.000000130 -0.000001333 0.000001428 34 1 -0.000000082 -0.000002486 0.000000618 35 1 0.000000147 0.000001894 -0.000002255 36 1 0.000000199 0.000001436 -0.000002995 37 1 0.000000257 0.000000642 -0.000003907 38 1 -0.000000119 0.000001450 0.000001532 39 1 0.000000015 0.000002763 0.000000104 40 1 0.000000071 -0.000001568 -0.000001408 41 1 0.000000096 0.000003286 -0.000000326 42 1 -0.000000164 -0.000003002 0.000002387 43 1 0.000000016 -0.000003573 -0.000001131 44 1 -0.000000322 0.000001011 0.000005135 45 1 0.000000024 -0.000002206 -0.000000998 46 1 0.000000050 0.000001803 0.000000125 47 1 -0.000000007 -0.000000901 -0.000000169 48 1 0.000000001 0.000003141 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005135 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000086 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 55 DE= -5.28D-11 DEPred=-1.52D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00308 0.00429 0.00611 0.00723 Eigenvalues --- 0.00906 0.01064 0.01312 0.01458 0.01516 Eigenvalues --- 0.01703 0.01833 0.01925 0.02093 0.02122 Eigenvalues --- 0.02149 0.02156 0.02184 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02226 0.02238 0.02253 Eigenvalues --- 0.02273 0.02277 0.02281 0.02308 0.02482 Eigenvalues --- 0.02511 0.02720 0.02808 0.03707 0.04028 Eigenvalues --- 0.04745 0.04900 0.05202 0.05545 0.05651 Eigenvalues --- 0.05703 0.05818 0.05974 0.06796 0.06927 Eigenvalues --- 0.07588 0.08257 0.08301 0.09291 0.12670 Eigenvalues --- 0.14636 0.15628 0.15928 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16012 Eigenvalues --- 0.16036 0.16089 0.16178 0.16340 0.17190 Eigenvalues --- 0.17668 0.19584 0.21132 0.22025 0.22289 Eigenvalues --- 0.22623 0.23037 0.23471 0.24051 0.24122 Eigenvalues --- 0.24367 0.24656 0.24926 0.25008 0.25209 Eigenvalues --- 0.25516 0.25726 0.25994 0.26429 0.27737 Eigenvalues --- 0.28633 0.28825 0.29411 0.30441 0.31621 Eigenvalues --- 0.32584 0.33333 0.33785 0.34149 0.34495 Eigenvalues --- 0.34558 0.34578 0.34678 0.34901 0.35244 Eigenvalues --- 0.35468 0.35484 0.35530 0.35585 0.35601 Eigenvalues --- 0.35677 0.35773 0.35948 0.36108 0.36269 Eigenvalues --- 0.37159 0.40080 0.40740 0.42150 0.42586 Eigenvalues --- 0.43062 0.44044 0.44915 0.45887 0.46555 Eigenvalues --- 0.46688 0.46794 0.47443 0.47526 0.47714 Eigenvalues --- 0.48005 0.49633 0.50025 0.50567 0.52575 Eigenvalues --- 0.52900 0.53896 0.55748 0.56741 0.62019 Eigenvalues --- 0.64332 0.65948 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.30954130D-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: 0.28012 0.71988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 0.00000 2.49864 R13 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3.13854 D97 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00171 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=-2.712195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571563 2.611218 2 9 0 -3.549525 -0.897123 1.751077 3 9 0 -6.947289 -0.978537 -1.464780 4 8 0 -0.786411 0.288440 -1.238364 5 7 0 -2.180528 2.002259 0.773484 6 7 0 1.563257 -1.046932 0.241368 7 7 0 -1.974250 2.736713 -0.338706 8 7 0 -3.798875 3.473456 0.762266 9 7 0 8.678229 0.816114 -1.719461 10 6 0 -1.504054 -0.188471 -0.127708 11 6 0 -0.870761 -1.550154 0.279583 12 6 0 -1.369837 0.828206 1.031397 13 6 0 -2.977507 -0.400398 -0.488772 14 6 0 -0.778383 -2.495461 -0.920792 15 6 0 0.492172 -1.365266 0.895445 16 6 0 -3.933658 -0.749685 0.462334 17 6 0 -3.426573 -0.254428 -1.801823 18 6 0 2.659913 -0.941219 1.072561 19 6 0 -5.271456 -0.949382 0.170834 20 6 0 -4.760804 -0.446797 -2.148060 21 6 0 -3.278479 2.444677 1.407131 22 6 0 2.403261 -1.186805 2.393781 23 6 0 -5.659416 -0.790788 -1.151151 24 6 0 3.963371 -0.574835 0.487432 25 6 0 -2.968138 3.607885 -0.299681 26 6 0 5.148922 -0.668171 1.227455 27 6 0 4.018638 -0.123098 -0.836917 28 6 0 6.363546 -0.309361 0.665071 29 6 0 5.229486 0.236648 -1.409420 30 6 0 6.405824 0.145860 -0.657929 31 6 0 7.664674 0.517220 -1.246619 32 1 0 -1.528608 -1.982809 1.041206 33 1 0 -0.322146 1.130797 1.103927 34 1 0 -1.694225 0.405384 1.982310 35 1 0 -0.109017 -2.071959 -1.670125 36 1 0 -1.764318 -2.646632 -1.366323 37 1 0 -0.385588 -3.463917 -0.603901 38 1 0 -1.010275 1.228974 -1.350747 39 1 0 -2.700458 0.008088 -2.562259 40 1 0 -5.980414 -1.215608 0.944458 41 1 0 -5.107672 -0.334458 -3.168014 42 1 0 -3.645439 1.993850 2.318749 43 1 0 3.080924 -1.154937 3.233785 44 1 0 -3.090152 4.364761 -1.060822 45 1 0 5.128721 -1.036466 2.247628 46 1 0 3.098638 -0.057510 -1.406017 47 1 0 7.280451 -0.384520 1.238715 48 1 0 5.271317 0.588772 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970447 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333123 8.680151 3.081195 4.857637 7 N 5.886848 4.478108 6.308901 2.866075 1.348681 8 N 7.036564 4.487971 5.890033 4.818899 2.187143 9 N 9.348776 12.825669 15.730304 9.491538 11.204210 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347735 2.385729 3.818254 12 C 3.567241 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955742 4.168068 6.375922 2.801967 5.006602 15 C 1.746457 4.157713 7.814461 2.987082 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246555 9.936691 4.327769 5.673040 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603381 21 C 5.810722 3.370370 5.781559 4.225921 1.342661 22 C 1.716613 5.994385 10.117543 5.053992 5.814346 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625240 11.091286 5.126796 6.668638 25 C 7.005984 4.983846 6.182747 4.081639 2.085677 26 C 4.704224 8.717200 12.396079 6.497964 7.813970 27 C 4.970671 8.035790 11.017148 4.839320 6.748347 28 C 6.078994 9.989688 13.496755 7.423093 8.851924 29 C 6.288890 9.399214 12.237385 6.018551 7.924062 30 C 6.759238 10.295635 13.424638 7.217027 8.900596 31 C 8.193567 11.693794 14.689941 8.454185 10.159438 32 H 2.793053 2.401403 6.053977 3.302403 4.046905 33 H 3.272987 3.866166 7.412156 2.532081 2.078995 34 H 3.201764 2.278625 6.433689 3.348215 2.061010 35 H 4.394179 4.992190 6.928182 2.493343 5.182821 36 H 4.823986 3.995739 5.445680 3.096340 5.134607 37 H 3.898092 4.705831 7.069240 3.826668 5.915917 38 H 5.159405 4.537554 6.335160 0.973319 2.545549 39 H 6.413111 4.488339 4.495939 2.344114 3.920998 40 H 6.937540 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437262 42 H 5.662986 2.947741 5.835442 4.871911 2.129291 43 H 2.453564 6.799099 11.075770 6.086027 6.610889 44 H 7.964200 5.983747 6.602387 4.685631 3.126261 45 H 4.431680 8.693557 12.633897 6.992588 8.051836 46 H 4.896166 7.407447 10.088231 3.904023 6.071447 47 H 6.783164 10.854200 14.494494 8.465404 9.768485 48 H 7.114330 9.875748 12.356791 6.181903 8.235059 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911943 12.996098 0.000000 10 C 3.206489 2.970236 4.412252 10.354794 0.000000 11 C 2.485787 4.469586 5.834680 10.038855 1.555997 12 C 3.569780 2.425880 3.601389 10.417821 1.547634 13 C 4.644314 3.297045 4.152889 11.783492 1.531778 14 C 2.988667 5.398570 6.898117 10.051463 2.545149 15 C 1.294749 4.942935 6.468698 8.866098 2.533103 16 C 5.509379 4.078715 4.235923 12.894637 2.562437 17 C 5.449871 3.632751 4.539855 12.152328 2.550115 18 C 1.380113 6.082297 7.829533 6.863216 4.398398 19 C 6.835773 4.971769 4.698913 14.187456 3.855052 20 C 6.786993 4.601454 4.976313 13.505045 3.841220 21 C 6.082166 2.198692 1.321003 12.465579 3.526724 22 C 2.314747 6.482522 7.927571 7.765672 4.756227 23 C 7.360144 5.165634 5.030562 14.438600 4.321718 24 C 2.458449 6.848664 8.758804 5.388414 5.515471 25 C 6.518712 1.322225 1.354964 12.060167 4.072522 26 C 3.738023 8.048955 9.870792 4.831504 6.806517 27 C 2.836382 6.658937 8.752491 4.834542 5.568427 28 C 4.875071 8.933364 10.844075 3.508624 7.908366 29 C 4.220654 7.700037 9.833842 3.510802 6.867611 30 C 5.067736 8.777248 10.827084 2.596135 7.934676 31 C 6.472092 9.932740 12.007827 1.157675 9.263668 32 H 3.327948 4.937271 5.916312 10.937768 2.141638 33 H 3.006869 2.718383 4.206236 9.438077 2.157383 34 H 3.968789 3.301610 3.915499 11.020872 2.200229 35 H 2.738793 5.326828 7.091065 9.249816 2.805834 36 H 4.026967 5.484567 6.791597 11.007366 2.764862 37 H 3.217809 6.406402 7.851375 10.085432 3.493748 38 H 3.786508 2.055907 4.156780 9.704304 1.936180 39 H 5.210821 3.594017 4.926232 11.438432 2.719753 40 H 7.578243 5.772062 5.174904 15.036628 4.716180 41 H 7.525477 5.220671 5.626746 13.909464 4.717079 42 H 6.379058 3.225955 2.153001 13.021790 3.915764 43 H 3.357013 7.311800 8.652287 7.729781 5.766777 44 H 7.255090 2.101720 2.149503 12.309406 4.911041 45 H 4.091176 8.448562 10.111759 5.636387 7.096127 46 H 2.459722 5.889060 8.046419 5.656262 4.778703 47 H 5.841216 9.893425 11.741485 3.485127 8.892305 48 H 4.856242 7.842343 10.040229 3.488462 7.199234 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489376 17 C 3.541656 3.664614 1.395375 3.579295 4.885261 18 C 3.669506 4.401301 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716278 4.820087 2.436296 4.643585 6.140054 21 C 4.798660 2.529243 3.432125 6.006219 5.384729 22 C 3.914215 4.489169 6.154691 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175273 6.508503 24 C 4.935917 5.541438 7.011361 5.306235 3.583362 25 C 5.598206 3.471736 4.012752 6.513957 6.175299 26 C 6.157348 6.691173 8.309993 6.564061 4.720328 27 C 5.214334 5.781975 7.010288 5.352247 4.120682 28 C 7.350059 7.825182 9.412487 7.635519 5.970012 29 C 6.577112 7.061062 8.283004 6.617981 5.506422 30 C 7.530211 7.986259 9.400740 7.658884 6.298234 31 C 8.913864 9.322471 10.708519 8.970375 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204957 3.016092 35 H 2.157289 4.159188 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695896 3.756334 3.746039 39 H 3.721824 3.918866 2.131423 3.557603 4.902520 40 H 5.163578 5.044022 3.425809 5.672593 6.474502 41 H 5.596004 5.740928 3.423491 5.335043 6.995178 42 H 4.941356 2.862580 3.749764 6.234465 5.516275 43 H 4.949678 5.347209 7.150618 5.826814 3.494812 44 H 6.458219 4.454669 4.800695 7.240616 7.035143 45 H 6.334892 6.869314 8.579242 6.860133 4.840877 46 H 4.563482 5.166503 6.154547 4.605469 3.714919 47 H 8.289807 8.737344 10.402412 8.606065 6.867346 48 H 7.047263 7.494769 8.532623 6.957105 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394974 4.195770 6.844029 4.125533 4.816356 22 C 6.639135 7.242885 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743037 1.474997 9.247840 9.114463 25 C 4.527838 4.169420 7.365621 5.127898 4.803187 26 C 9.115114 9.104220 2.508727 10.477586 10.471188 27 C 8.082059 7.508625 2.482249 9.381053 8.882706 28 C 10.308608 10.096287 3.779179 11.663069 11.475354 29 C 9.404229 8.678853 3.761690 10.685207 10.040846 30 C 10.438481 9.906803 4.267105 11.757775 11.281193 31 C 11.791814 11.131911 5.705548 13.095937 12.495376 32 H 2.764047 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631379 5.449172 5.724151 34 H 2.942715 4.213793 4.647526 4.232425 5.214411 35 H 4.574240 3.785094 4.058063 5.594648 4.950625 36 H 3.412980 2.945401 5.332018 4.188499 3.798594 37 H 4.592681 4.580767 4.295301 5.549307 5.534433 38 H 3.968441 2.870966 4.904329 5.021763 4.184541 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837989 2.167713 8.870514 3.398951 1.083164 42 H 3.325106 4.699125 7.065769 3.989998 5.210871 43 H 7.553114 8.277426 2.212197 8.898661 9.537212 44 H 5.402690 4.690327 8.109747 5.874962 5.208095 45 H 9.241008 9.497509 2.735848 10.605863 10.838472 46 H 7.309107 6.540170 2.667728 8.563900 7.903987 47 H 11.246882 11.131135 4.656919 12.609910 12.508635 48 H 9.742282 8.761506 4.632127 10.968199 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762551 8.816470 0.000000 24 C 7.899854 2.538231 9.763689 0.000000 25 C 2.088677 7.687375 5.226500 8.133912 0.000000 26 C 8.985722 3.027862 11.067654 1.400670 9.300724 27 C 8.054634 3.765412 9.706146 1.400365 7.938759 28 C 10.055050 4.409332 12.168897 2.421337 10.166411 29 C 9.230050 4.947536 10.940316 2.420661 8.932962 30 C 10.165371 5.206673 12.111589 2.792280 9.999257 31 C 11.424101 6.621079 13.388479 4.230740 11.113308 32 H 4.774786 4.233518 4.826066 5.696568 5.926727 33 H 3.249325 3.803006 6.104450 4.653483 3.886818 34 H 2.645640 4.415175 5.193471 5.933286 4.133565 35 H 6.317831 4.859051 5.719935 4.845697 6.504869 36 H 5.992175 5.799844 4.319982 6.366724 6.458010 37 H 6.879284 4.684978 5.937875 5.333972 7.534753 38 H 3.772078 5.613351 5.072848 5.600873 3.255333 39 H 4.693307 7.213740 3.374146 7.351668 4.260218 40 H 4.572987 8.508078 2.162195 9.974885 5.821321 41 H 5.656986 9.384785 2.140186 9.782837 5.324191 42 H 1.081181 6.834397 4.883699 8.236860 3.149607 43 H 7.532323 1.079745 9.785387 2.942395 8.471187 44 H 3.132568 8.540009 5.760986 8.749222 1.080316 45 H 9.138151 2.733512 11.313529 2.160887 9.675635 46 H 7.405563 4.024590 8.792392 2.144887 7.173903 47 H 10.932691 5.075906 13.164979 3.406416 11.105835 48 H 9.555001 5.889511 11.091885 3.405840 9.031012 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144738 8.076386 7.523523 8.388892 33 H 5.760567 4.917473 6.853112 6.159305 7.024232 34 H 6.967853 6.392506 8.195954 7.711685 8.523439 35 H 6.165429 4.640025 7.103096 5.822135 6.956035 36 H 7.644271 6.331751 8.697791 7.564949 8.663201 37 H 6.465359 5.532863 7.557270 6.772895 7.691339 38 H 6.941325 5.232789 7.797643 6.318447 7.526730 39 H 8.742541 6.938318 9.626661 8.016563 9.304291 40 H 11.146385 10.215083 12.380336 11.546067 12.563445 41 H 11.163747 9.421689 12.094711 10.501222 11.793720 42 H 9.253003 8.554401 10.402847 9.785260 10.644415 43 H 2.922143 4.302862 4.253105 5.302093 5.281333 44 H 9.922144 8.409869 10.686371 9.294042 10.398799 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348105 3.339765 0.000000 34 H 9.900883 2.572270 1.783362 0.000000 35 H 8.204479 3.061781 4.242457 4.689392 0.000000 36 H 9.946365 2.508469 4.738245 4.531342 1.778360 37 H 9.003847 2.491295 4.902255 4.834512 1.775070 38 H 8.704722 4.038027 2.551193 3.500766 3.436630 39 H 10.460692 4.280405 4.511958 4.671559 3.440648 40 H 13.928100 4.518466 6.127564 4.698529 6.484033 41 H 12.944109 5.765787 6.580100 6.222928 5.499921 42 H 11.950354 4.682618 3.642105 2.538436 6.704342 43 H 6.624266 5.171127 4.619714 5.177145 5.921570 44 H 11.423851 6.866483 4.775617 5.185165 7.119675 45 H 4.588547 6.831621 5.976373 6.978675 6.622306 46 H 4.604824 5.577373 4.406094 5.887833 3.796948 47 H 2.671638 8.955058 7.753312 9.040005 8.118685 48 H 2.672689 8.057878 6.640624 8.249643 6.050708 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058457 4.609621 2.411440 0.000000 40 H 5.016274 6.225302 5.995518 4.955059 0.000000 41 H 4.446376 6.218221 4.747151 2.505785 4.295408 42 H 6.217109 6.996838 4.581957 5.353548 4.200168 43 H 6.845620 5.663561 6.590817 8.268683 9.346259 44 H 7.142184 8.295278 3.774004 4.624584 6.596612 45 H 7.947783 6.665684 7.467783 9.247818 11.186743 46 H 5.509399 4.938303 4.305957 5.913604 9.449610 47 H 9.680456 8.464401 8.834298 10.687380 13.290141 48 H 7.817163 7.195436 6.406387 7.993924 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426377 7.483055 0.000000 44 H 5.531122 4.165460 9.326998 0.000000 45 H 11.601971 9.282982 2.275964 10.376365 0.000000 46 H 8.397909 7.972738 4.767854 7.614247 4.292868 47 H 13.148665 11.233798 4.712736 11.635848 2.464322 48 H 10.445788 10.201561 6.321603 9.276745 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183099401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2822 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000003013 -0.000001731 2 9 0.000000032 -0.000002305 -0.000001007 3 9 0.000000090 0.000001189 -0.000001147 4 8 -0.000000007 0.000001364 0.000000485 5 7 -0.000000095 -0.000000989 0.000002538 6 7 -0.000000022 -0.000000164 -0.000001147 7 7 -0.000000181 0.000000322 0.000003338 8 7 -0.000000359 -0.000001305 0.000004129 9 7 -0.000000042 0.000002637 0.000001249 10 6 -0.000000043 0.000000017 -0.000000168 11 6 0.000000145 -0.000000413 -0.000001696 12 6 -0.000000116 -0.000001362 0.000001058 13 6 0.000000044 0.000000290 -0.000000307 14 6 0.000000194 0.000001024 -0.000002798 15 6 -0.000000051 -0.000001028 -0.000001421 16 6 0.000000058 -0.000000875 -0.000000921 17 6 0.000000082 0.000001825 -0.000000165 18 6 0.000000205 -0.000001097 -0.000000804 19 6 0.000000107 -0.000000590 -0.000001036 20 6 0.000000083 0.000002142 -0.000000527 21 6 -0.000000313 -0.000001886 0.000002838 22 6 -0.000000063 -0.000002610 -0.000001228 23 6 0.000000004 0.000000888 -0.000000900 24 6 0.000000038 -0.000000322 -0.000000465 25 6 -0.000000177 0.000000106 0.000004173 26 6 -0.000000035 -0.000001128 -0.000000539 27 6 0.000000016 0.000001268 0.000000100 28 6 0.000000049 -0.000000368 -0.000000108 29 6 -0.000000060 0.000002082 0.000000439 30 6 -0.000000066 0.000001197 0.000000480 31 6 0.000000115 0.000002016 0.000000810 32 1 0.000000130 -0.000001349 -0.000002236 33 1 -0.000000135 -0.000001337 0.000001418 34 1 -0.000000049 -0.000002432 0.000000558 35 1 0.000000162 0.000001892 -0.000002289 36 1 0.000000206 0.000001437 -0.000003005 37 1 0.000000258 0.000000638 -0.000003917 38 1 -0.000000059 0.000001480 0.000001518 39 1 0.000000024 0.000002760 0.000000052 40 1 0.000000050 -0.000001554 -0.000001425 41 1 0.000000073 0.000003294 -0.000000375 42 1 -0.000000176 -0.000003025 0.000002384 43 1 0.000000009 -0.000003574 -0.000001172 44 1 -0.000000303 0.000001002 0.000005135 45 1 0.000000027 -0.000002302 -0.000001012 46 1 -0.000000010 0.000001883 0.000000121 47 1 0.000000004 -0.000000970 -0.000000203 48 1 0.000000000 0.000003245 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005135 RMS 0.000001479 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 0.000000071 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 56 DE= -2.27D-12 DEPred=-2.71D-11 R= 8.38D-02 Trust test= 8.38D-02 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00255 0.00328 0.00379 0.00596 0.00724 Eigenvalues --- 0.00875 0.01062 0.01271 0.01456 0.01506 Eigenvalues --- 0.01684 0.01826 0.01926 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02256 Eigenvalues --- 0.02268 0.02273 0.02281 0.02309 0.02471 Eigenvalues --- 0.02509 0.02712 0.02810 0.03703 0.04026 Eigenvalues --- 0.04754 0.04900 0.05208 0.05544 0.05650 Eigenvalues --- 0.05694 0.05814 0.05952 0.06659 0.06867 Eigenvalues --- 0.07586 0.08246 0.08268 0.09274 0.12659 Eigenvalues --- 0.14630 0.15582 0.15926 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16033 0.16085 0.16135 0.16320 0.17150 Eigenvalues --- 0.17689 0.19540 0.21115 0.22027 0.22274 Eigenvalues --- 0.22613 0.22919 0.23460 0.24052 0.24098 Eigenvalues --- 0.24413 0.24747 0.24928 0.25015 0.25190 Eigenvalues --- 0.25439 0.25792 0.25919 0.26419 0.27673 Eigenvalues --- 0.28575 0.28725 0.29379 0.30334 0.31615 Eigenvalues --- 0.32635 0.33251 0.33784 0.34078 0.34493 Eigenvalues --- 0.34564 0.34577 0.34707 0.34903 0.35225 Eigenvalues --- 0.35464 0.35481 0.35507 0.35574 0.35606 Eigenvalues --- 0.35658 0.35739 0.35951 0.36095 0.36269 Eigenvalues --- 0.37029 0.40046 0.40720 0.42131 0.42566 Eigenvalues --- 0.43049 0.43988 0.44779 0.45891 0.46455 Eigenvalues --- 0.46634 0.46695 0.47393 0.47520 0.47711 Eigenvalues --- 0.48003 0.49460 0.49616 0.50157 0.52480 Eigenvalues --- 0.52887 0.53833 0.55496 0.56743 0.61977 Eigenvalues --- 0.64345 0.65715 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.14847590D-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= 2.54579787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00001 0.00001 -2.88202 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80307 D7 1.32071 0.00000 0.00000 0.00001 0.00001 1.32072 D8 3.02904 -0.00000 0.00000 -0.00002 -0.00002 3.02902 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 0.00000 -0.00002 -0.00002 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-0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.240819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744521 -1.571562 2.611228 2 9 0 -3.549523 -0.897120 1.751085 3 9 0 -6.947290 -0.978532 -1.464769 4 8 0 -0.786408 0.288430 -1.238361 5 7 0 -2.180522 2.002265 0.773472 6 7 0 1.563256 -1.046931 0.241375 7 7 0 -1.974225 2.736720 -0.338714 8 7 0 -3.798890 3.473438 0.762207 9 7 0 8.678223 0.816132 -1.719462 10 6 0 -1.504053 -0.188473 -0.127702 11 6 0 -0.870761 -1.550154 0.279597 12 6 0 -1.369836 0.828212 1.031396 13 6 0 -2.977506 -0.400401 -0.488765 14 6 0 -0.778386 -2.495469 -0.920772 15 6 0 0.492173 -1.365265 0.895455 16 6 0 -3.933657 -0.749684 0.462342 17 6 0 -3.426572 -0.254431 -1.801816 18 6 0 2.659915 -0.941220 1.072565 19 6 0 -5.271455 -0.949379 0.170843 20 6 0 -4.760804 -0.446798 -2.148052 21 6 0 -3.278498 2.444667 1.407087 22 6 0 2.403268 -1.186806 2.393786 23 6 0 -5.659416 -0.790786 -1.151142 24 6 0 3.963371 -0.574834 0.487434 25 6 0 -2.968126 3.607878 -0.299717 26 6 0 5.148931 -0.668232 1.227434 27 6 0 4.018626 -0.123033 -0.836894 28 6 0 6.363554 -0.309418 0.665048 29 6 0 5.229473 0.236719 -1.409398 30 6 0 6.405820 0.145869 -0.657929 31 6 0 7.664669 0.517234 -1.246620 32 1 0 -1.528607 -1.982804 1.041224 33 1 0 -0.322145 1.130800 1.103927 34 1 0 -1.694227 0.405396 1.982312 35 1 0 -0.109020 -2.071974 -1.670109 36 1 0 -1.764322 -2.646641 -1.366301 37 1 0 -0.385594 -3.463925 -0.603875 38 1 0 -1.010261 1.228966 -1.350744 39 1 0 -2.700457 0.008083 -2.562253 40 1 0 -5.980414 -1.215603 0.944467 41 1 0 -5.107673 -0.334458 -3.168006 42 1 0 -3.645476 1.993836 2.318696 43 1 0 3.080933 -1.154934 3.233787 44 1 0 -3.090129 4.364751 -1.060862 45 1 0 5.128738 -1.036582 2.247587 46 1 0 3.098619 -0.057400 -1.405977 47 1 0 7.280467 -0.384625 1.238674 48 1 0 5.271295 0.588893 -2.434008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541216 4.239943 6.293879 0.000000 5 N 4.970459 3.352062 6.051194 2.988019 0.000000 6 N 2.561594 5.333121 8.680150 3.081190 4.857633 7 N 5.886852 4.478126 6.308920 2.866077 1.348681 8 N 7.036582 4.487966 5.889982 4.818880 2.187143 9 N 9.348774 12.825666 15.730300 9.491531 11.204194 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347738 2.385729 3.818254 12 C 3.567252 2.871543 6.372061 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168062 6.375924 2.801967 5.006601 15 C 1.746457 4.157712 7.814463 2.987080 4.300981 16 C 5.213304 1.352832 3.584427 3.724949 3.277729 17 C 6.213518 3.612655 3.610177 2.753660 3.643820 18 C 2.536444 6.246556 9.936692 4.327766 5.673041 19 C 6.521852 2.337722 2.341901 4.861448 4.316159 20 C 7.363724 4.107707 2.351667 4.142936 4.603375 21 C 5.810743 3.370360 5.781512 4.225904 1.342661 22 C 1.716613 5.994389 10.117547 5.053993 5.814354 23 C 7.468296 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625239 11.091285 5.126792 6.668634 25 C 7.005994 4.983856 6.182738 4.081627 2.085677 26 C 4.704224 8.717208 12.396081 6.497969 7.813995 27 C 4.970669 8.035778 11.017142 4.839301 6.748304 28 C 6.078994 9.989694 13.496756 7.423096 8.851942 29 C 6.288887 9.399203 12.237379 6.018534 7.924020 30 C 6.759236 10.295632 13.424635 7.217020 8.900584 31 C 8.193565 11.693791 14.689937 8.454178 10.159423 32 H 2.793053 2.401399 6.053981 3.302404 4.046907 33 H 3.272995 3.866167 7.412155 2.532083 2.078994 34 H 3.201779 2.278627 6.433685 3.348216 2.061011 35 H 4.394176 4.992185 6.928183 2.493345 5.182820 36 H 4.823984 3.995731 5.445681 3.096340 5.134606 37 H 3.898087 4.705823 7.069241 3.826668 5.915917 38 H 5.159403 4.537559 6.335169 0.973319 2.545544 39 H 6.413116 4.488339 4.495939 2.344114 3.920989 40 H 6.937546 2.580948 2.606813 5.831342 4.982277 41 H 8.317340 5.190557 2.588443 4.773348 5.437254 42 H 5.663013 2.947714 5.835371 4.871893 2.129291 43 H 2.453565 6.799105 11.075776 6.086028 6.610898 44 H 7.964207 5.983759 6.602387 4.685620 3.126261 45 H 4.431681 8.693571 12.633899 6.992599 8.051887 46 H 4.896162 7.407427 10.088223 3.903989 6.071371 47 H 6.783164 10.854212 14.494496 8.465411 9.768520 48 H 7.114327 9.875731 12.356782 6.181878 8.234994 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611743 10.911909 12.996088 0.000000 10 C 3.206486 2.970243 4.412235 10.354789 0.000000 11 C 2.485786 4.469589 5.834667 10.038856 1.555997 12 C 3.569779 2.425880 3.601388 10.417814 1.547634 13 C 4.644311 3.297061 4.152858 11.783487 1.531778 14 C 2.988669 5.398576 6.898095 10.051471 2.545148 15 C 1.294750 4.942931 6.468696 8.866098 2.533102 16 C 5.509377 4.078735 4.235900 12.894632 2.562437 17 C 5.449869 3.632763 4.539807 12.152323 2.550115 18 C 1.380113 6.082286 7.829540 6.863215 4.398397 19 C 6.835772 4.971791 4.698880 14.187452 3.855052 20 C 6.786992 4.601469 4.976257 13.505040 3.841220 21 C 6.082165 2.198692 1.321003 12.465577 3.526707 22 C 2.314747 6.482519 7.927590 7.765670 4.756230 23 C 7.360143 5.165653 5.030513 14.438595 4.321718 24 C 2.458449 6.848646 8.758808 5.388413 5.515469 25 C 6.518700 1.322224 1.354964 12.060139 4.072516 26 C 3.738019 8.048967 9.870835 4.831504 6.806523 27 C 2.836387 6.658876 8.752445 4.834542 5.568413 28 C 4.875068 8.933367 10.844110 3.508624 7.908371 29 C 4.220658 7.699976 9.833797 3.510803 6.867598 30 C 5.067736 8.777218 10.827078 2.596135 7.934672 31 C 6.472092 9.932708 12.007819 1.157675 9.263663 32 H 3.327948 4.937278 5.916301 10.937770 2.141638 33 H 3.006866 2.718374 4.206244 9.438069 2.157383 34 H 3.968792 3.301610 3.915501 11.020868 2.200229 35 H 2.738794 5.326832 7.091044 9.249823 2.805835 36 H 4.026969 5.484576 6.791567 11.007373 2.764861 37 H 3.217814 6.406407 7.851355 10.085445 3.493748 38 H 3.786495 2.055906 4.156762 9.704283 1.936181 39 H 5.210820 3.594023 4.926183 11.438426 2.719753 40 H 7.578242 5.772085 5.174879 15.036625 4.716180 41 H 7.525477 5.220683 5.626683 13.909459 4.717079 42 H 6.379061 3.225955 2.153002 13.021800 3.915742 43 H 3.357013 7.311796 8.652312 7.729776 5.766780 44 H 7.255075 2.101720 2.149503 12.309368 4.911037 45 H 4.091167 8.448600 10.111834 5.636388 7.096140 46 H 2.459732 5.888964 8.046333 5.656262 4.778677 47 H 5.841212 9.893446 11.741543 3.485127 8.892314 48 H 4.856248 7.842255 10.040152 3.488462 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862188 4.489376 17 C 3.541659 3.664611 1.395375 3.579299 4.885262 18 C 3.669506 4.401304 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716282 4.820084 2.436296 4.643589 6.140056 21 C 4.798649 2.529242 3.432093 6.006200 5.384729 22 C 3.914215 4.489177 6.154694 4.777218 2.434979 23 C 5.055182 5.077905 2.789944 5.175274 6.508504 24 C 4.935917 5.541437 7.011360 5.306237 3.583362 25 C 5.598200 3.471735 4.012745 6.513948 6.175294 26 C 6.157343 6.691195 8.309997 6.564044 4.720324 27 C 5.214339 5.781946 7.010277 5.352272 4.120685 28 C 7.350056 7.825199 9.412490 7.635507 5.970010 29 C 6.577117 7.061035 8.282993 6.618004 5.506424 30 C 7.530212 7.986253 9.400736 7.658889 6.298234 31 C 8.913865 9.322464 10.708514 8.970381 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633802 34 H 2.720572 1.090066 2.898679 4.204959 3.016097 35 H 2.157289 4.159190 3.523910 1.090369 2.728184 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225055 2.442231 2.695903 3.756336 3.746032 39 H 3.721828 3.918862 2.131423 3.557611 4.902522 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596008 5.740924 3.423491 5.335050 6.995181 42 H 4.941340 2.862580 3.749720 6.234439 5.516278 43 H 4.949679 5.347217 7.150622 5.826812 3.494812 44 H 6.458214 4.454668 4.800693 7.240608 7.035137 45 H 6.334882 6.869355 8.579250 6.860100 4.840871 46 H 4.563492 5.166448 6.154528 4.605516 3.714925 47 H 8.289801 8.737372 10.402418 8.606044 6.867342 48 H 7.047271 7.494725 8.532607 6.957142 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394946 4.195726 6.844040 4.125497 4.816307 22 C 6.639138 7.242888 1.368139 7.993699 8.514683 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899003 7.743035 1.474997 9.247840 9.114462 25 C 4.527840 4.169401 7.365616 5.127899 4.803169 26 C 9.115119 9.104221 2.508726 10.477590 10.471189 27 C 8.082049 7.508616 2.482249 9.381045 8.882700 28 C 10.308612 10.096288 3.779178 11.663072 11.475354 29 C 9.404219 8.678844 3.761689 10.685199 10.040838 30 C 10.438477 9.906799 4.267104 11.757772 11.281189 31 C 11.791810 11.131906 5.705547 13.095933 12.495372 32 H 2.764046 3.830460 4.316202 3.979251 4.793526 33 H 4.121999 4.472100 3.631382 5.449171 5.724149 34 H 2.942715 4.213790 4.647533 4.232423 5.214407 35 H 4.574236 3.785097 4.058062 5.594646 4.950628 36 H 3.412974 2.945406 5.332017 4.188495 3.798598 37 H 4.592675 4.580771 4.295302 5.549303 5.534438 38 H 3.968448 2.870974 4.904317 5.021772 4.184550 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325057 4.699069 7.065788 3.989937 5.210805 43 H 7.553119 8.277429 2.212196 8.898667 9.537216 44 H 5.402698 4.690315 8.109738 5.874969 5.208084 45 H 9.241018 9.497513 2.735847 10.605870 10.838474 46 H 7.309089 6.540155 2.667728 8.563886 7.903976 47 H 11.246890 11.131138 4.656919 12.609915 12.508637 48 H 9.742267 8.761492 4.632127 10.968186 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814957 0.000000 23 C 4.762505 8.816474 0.000000 24 C 7.899862 2.538230 9.763688 0.000000 25 C 2.088677 7.687381 5.226491 8.133901 0.000000 26 C 8.985766 3.027865 11.067656 1.400670 9.300749 27 C 8.054599 3.765407 9.706139 1.400365 7.938700 28 C 10.055088 4.409333 12.168898 2.421337 10.166427 29 C 9.230016 4.947531 10.940308 2.420661 8.932902 30 C 10.165372 5.206670 12.111585 2.792280 9.999235 31 C 11.424100 6.621076 13.388475 4.230740 11.113282 32 H 4.774775 4.233518 4.826070 5.696568 5.926725 33 H 3.249335 3.803013 6.104449 4.653483 3.886817 34 H 2.645643 4.415187 5.193468 5.933290 4.133566 35 H 6.317814 4.859048 5.719935 4.845698 6.504858 36 H 5.992147 5.799843 4.319982 6.366725 6.457999 37 H 6.879267 4.684975 5.937876 5.333976 7.534745 38 H 3.772063 5.613345 5.072857 5.600858 3.255321 39 H 4.693265 7.213743 3.374146 7.351666 4.260192 40 H 4.572957 8.508082 2.162195 9.974885 5.821326 41 H 5.656934 9.384789 2.140186 9.782835 5.324168 42 H 1.081181 6.834430 4.883631 8.236878 3.149607 43 H 7.532352 1.079745 9.785392 2.942393 8.471195 44 H 3.132568 8.540011 5.760985 8.749205 1.080316 45 H 9.138225 2.733520 11.313533 2.160887 9.675690 46 H 7.405491 4.024584 8.792381 2.144887 7.173804 47 H 10.932749 5.075909 13.164982 3.406416 11.105872 48 H 9.554939 5.889506 11.091875 3.405840 9.030920 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808252 6.144744 8.076382 7.523528 8.388892 33 H 5.760594 4.917436 6.853132 6.159272 7.024225 34 H 6.967878 6.392484 8.195973 7.711664 8.523438 35 H 6.165411 4.640052 7.103083 5.822159 6.956039 36 H 7.644255 6.331774 8.697780 7.564971 8.663206 37 H 6.465335 5.532903 7.557254 6.772932 7.691349 38 H 6.941326 5.232748 7.797641 6.318407 7.526710 39 H 8.742541 6.938309 9.626660 8.016554 9.304286 40 H 11.146390 10.215075 12.380339 11.546059 12.563442 41 H 11.163746 9.421684 12.094709 10.501215 11.793716 42 H 9.253057 8.554377 10.402895 9.785237 10.644428 43 H 2.922149 4.302852 4.253108 5.302084 5.281328 44 H 9.922163 8.409802 10.686381 9.293971 10.398768 45 H 1.084805 3.403079 2.134940 3.873627 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348097 3.339763 0.000000 34 H 9.900881 2.572271 1.783362 0.000000 35 H 8.204486 3.061781 4.242459 4.689395 0.000000 36 H 9.946371 2.508469 4.738245 4.531342 1.778360 37 H 9.003859 2.491294 4.902256 4.834514 1.775070 38 H 8.704701 4.038027 2.551186 3.500763 3.436632 39 H 10.460687 4.280410 4.511955 4.671556 3.440655 40 H 13.928096 4.518467 6.127564 4.698527 6.484030 41 H 12.944104 5.765793 6.580097 6.222924 5.499926 42 H 11.950365 4.682600 3.642119 2.538439 6.704320 43 H 6.624261 5.171128 4.619721 5.177158 5.921567 44 H 11.423816 6.866482 4.775614 5.185166 7.119665 45 H 4.588548 6.831610 5.976422 6.978719 6.622272 46 H 4.604824 5.577383 4.406026 5.887789 3.797002 47 H 2.671638 8.955052 7.753346 9.040036 8.118663 48 H 2.672689 8.057886 6.640573 8.249608 6.050748 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058465 4.609629 2.411446 0.000000 40 H 5.016269 6.225297 5.995526 4.955059 0.000000 41 H 4.446383 6.218228 4.747159 2.505785 4.295408 42 H 6.217072 6.996815 4.581940 5.353498 4.200112 43 H 6.845619 5.663559 6.590810 8.268686 9.346265 44 H 7.142176 8.295271 3.773994 4.624562 6.596624 45 H 7.947752 6.665635 7.467798 9.247821 11.186752 46 H 5.509441 4.938373 4.305890 5.913590 9.449596 47 H 9.680435 8.464371 8.834305 10.687381 13.290148 48 H 7.817198 7.195492 6.406333 7.993911 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137009 0.000000 43 H 10.426380 7.483096 0.000000 44 H 5.531104 4.165461 9.327001 0.000000 45 H 11.601971 9.283067 2.275984 10.376416 0.000000 46 H 8.397901 7.972678 4.767842 7.614140 4.292868 47 H 13.148664 11.233867 4.712743 11.635880 2.464324 48 H 10.445779 10.201513 6.321592 9.276639 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891429 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191745046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3075 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3464 2661. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000036 -0.000003024 -0.000001579 2 9 0.000000015 -0.000002363 -0.000000981 3 9 0.000000129 0.000001181 -0.000001147 4 8 0.000000075 0.000001358 0.000000512 5 7 -0.000000287 -0.000001214 0.000002219 6 7 0.000000061 -0.000000185 -0.000001044 7 7 -0.000000328 0.000000113 0.000003255 8 7 -0.000000207 -0.000001091 0.000004150 9 7 -0.000000024 0.000002625 0.000001225 10 6 0.000000011 0.000000071 -0.000000177 11 6 0.000000041 -0.000000397 -0.000001756 12 6 0.000000084 -0.000001304 0.000001147 13 6 0.000000033 0.000000370 -0.000000358 14 6 0.000000199 0.000000983 -0.000002808 15 6 0.000000201 -0.000001030 -0.000001550 16 6 0.000000056 -0.000000807 -0.000000820 17 6 -0.000000004 0.000001813 -0.000000279 18 6 0.000000014 -0.000001074 -0.000000955 19 6 0.000000047 -0.000000615 -0.000001103 20 6 0.000000124 0.000002151 -0.000000483 21 6 -0.000000126 -0.000001806 0.000002961 22 6 0.000000043 -0.000002654 -0.000001263 23 6 0.000000024 0.000000891 -0.000000907 24 6 -0.000000011 -0.000000268 -0.000000458 25 6 -0.000000283 0.000000140 0.000004307 26 6 -0.000000003 -0.000001079 -0.000000553 27 6 0.000000002 0.000001237 0.000000042 28 6 0.000000008 -0.000000294 -0.000000102 29 6 0.000000000 0.000001964 0.000000514 30 6 0.000000011 0.000001221 0.000000383 31 6 -0.000000045 0.000001983 0.000000923 32 1 0.000000085 -0.000001327 -0.000002198 33 1 -0.000000113 -0.000001334 0.000001469 34 1 -0.000000105 -0.000002495 0.000000549 35 1 0.000000182 0.000001925 -0.000002286 36 1 0.000000221 0.000001439 -0.000002977 37 1 0.000000266 0.000000655 -0.000003917 38 1 -0.000000157 0.000001480 0.000001510 39 1 0.000000047 0.000002769 0.000000077 40 1 0.000000062 -0.000001563 -0.000001403 41 1 0.000000077 0.000003293 -0.000000360 42 1 -0.000000217 -0.000003013 0.000002349 43 1 0.000000005 -0.000003568 -0.000001150 44 1 -0.000000306 0.000000984 0.000005158 45 1 0.000000026 -0.000002224 -0.000000985 46 1 0.000000034 0.000001811 0.000000123 47 1 -0.000000000 -0.000000905 -0.000000177 48 1 -0.000000002 0.000003179 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001474 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 0.000000052 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 57 DE= 4.46D-11 DEPred=-4.24D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00187 0.00296 0.00397 0.00611 0.00729 Eigenvalues --- 0.00901 0.01073 0.01302 0.01457 0.01511 Eigenvalues --- 0.01719 0.01830 0.01927 0.02093 0.02120 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02256 Eigenvalues --- 0.02272 0.02274 0.02281 0.02309 0.02483 Eigenvalues --- 0.02510 0.02731 0.02813 0.03717 0.04034 Eigenvalues --- 0.04745 0.04900 0.05201 0.05544 0.05651 Eigenvalues --- 0.05694 0.05807 0.05966 0.06774 0.06953 Eigenvalues --- 0.07592 0.08241 0.08286 0.09290 0.12667 Eigenvalues --- 0.14626 0.15622 0.15928 0.15986 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16032 0.16088 0.16159 0.16310 0.17173 Eigenvalues --- 0.17674 0.19563 0.21121 0.22022 0.22291 Eigenvalues --- 0.22621 0.23005 0.23470 0.24057 0.24110 Eigenvalues --- 0.24392 0.24679 0.24926 0.25009 0.25207 Eigenvalues --- 0.25462 0.25741 0.25965 0.26427 0.27704 Eigenvalues --- 0.28626 0.28783 0.29400 0.30418 0.31615 Eigenvalues --- 0.32570 0.33244 0.33814 0.34121 0.34494 Eigenvalues --- 0.34560 0.34577 0.34695 0.34899 0.35233 Eigenvalues --- 0.35469 0.35483 0.35514 0.35577 0.35607 Eigenvalues --- 0.35661 0.35742 0.35945 0.36099 0.36263 Eigenvalues --- 0.37081 0.40058 0.40736 0.42135 0.42573 Eigenvalues --- 0.43061 0.44037 0.44885 0.45888 0.46469 Eigenvalues --- 0.46662 0.46782 0.47443 0.47518 0.47715 Eigenvalues --- 0.47998 0.49621 0.49766 0.50366 0.52503 Eigenvalues --- 0.52886 0.53854 0.55538 0.56719 0.61978 Eigenvalues --- 0.64191 0.65729 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.76095270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55716 0.44284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.429986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571567 2.611223 2 9 0 -3.549524 -0.897119 1.751082 3 9 0 -6.947291 -0.978532 -1.464772 4 8 0 -0.786409 0.288431 -1.238364 5 7 0 -2.180522 2.002262 0.773475 6 7 0 1.563256 -1.046933 0.241372 7 7 0 -1.974234 2.736715 -0.338714 8 7 0 -3.798878 3.473449 0.762233 9 7 0 8.678223 0.816132 -1.719460 10 6 0 -1.504053 -0.188474 -0.127706 11 6 0 -0.870762 -1.550156 0.279591 12 6 0 -1.369834 0.828208 1.031395 13 6 0 -2.977506 -0.400400 -0.488768 14 6 0 -0.778386 -2.495468 -0.920780 15 6 0 0.492172 -1.365268 0.895450 16 6 0 -3.933657 -0.749683 0.462339 17 6 0 -3.426573 -0.254432 -1.801820 18 6 0 2.659913 -0.941221 1.072564 19 6 0 -5.271456 -0.949378 0.170840 20 6 0 -4.760804 -0.446798 -2.148055 21 6 0 -3.278485 2.444674 1.407106 22 6 0 2.403264 -1.186809 2.393784 23 6 0 -5.659416 -0.790785 -1.151145 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968128 3.607882 -0.299703 26 6 0 5.148926 -0.668207 1.227443 27 6 0 4.018629 -0.123058 -0.836903 28 6 0 6.363550 -0.309393 0.665058 29 6 0 5.229476 0.236693 -1.409406 30 6 0 6.405820 0.145869 -0.657928 31 6 0 7.664669 0.517233 -1.246618 32 1 0 -1.528609 -1.982808 1.041216 33 1 0 -0.322143 1.130797 1.103925 34 1 0 -1.694224 0.405391 1.982310 35 1 0 -0.109020 -2.071971 -1.670116 36 1 0 -1.764322 -2.646640 -1.366310 37 1 0 -0.385593 -3.463924 -0.603885 38 1 0 -1.010267 1.228966 -1.350748 39 1 0 -2.700458 0.008081 -2.562257 40 1 0 -5.980415 -1.215601 0.944465 41 1 0 -5.107673 -0.334460 -3.168010 42 1 0 -3.645454 1.993847 2.318720 43 1 0 3.080928 -1.154939 3.233786 44 1 0 -3.090135 4.364755 -1.060847 45 1 0 5.128730 -1.036536 2.247604 46 1 0 3.098625 -0.057443 -1.405993 47 1 0 7.280459 -0.384580 1.238691 48 1 0 5.271301 0.588848 -2.434022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970455 3.352057 6.051195 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081191 4.857633 7 N 5.886852 4.478117 6.308911 2.866076 1.348681 8 N 7.036575 4.487969 5.890008 4.818890 2.187143 9 N 9.348775 12.825665 15.730300 9.491531 11.204194 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567248 2.871541 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168066 6.375924 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277726 17 C 6.213516 3.612655 3.610177 2.753661 3.643823 18 C 2.536444 6.246555 9.936691 4.327767 5.673038 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603378 21 C 5.810734 3.370365 5.781536 4.225912 1.342661 22 C 1.716613 5.994387 10.117545 5.053992 5.814350 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625238 11.091285 5.126792 6.668632 25 C 7.005991 4.983851 6.182743 4.081633 2.085677 26 C 4.704224 8.717203 12.396079 6.497966 7.813981 27 C 4.970670 8.035781 11.017144 4.839306 6.748317 28 C 6.078994 9.989690 13.496755 7.423093 8.851930 29 C 6.288888 9.399205 12.237380 6.018538 7.924031 30 C 6.759237 10.295632 13.424635 7.217020 8.900583 31 C 8.193566 11.693790 14.689938 8.454178 10.159423 32 H 2.793053 2.401401 6.053979 3.302403 4.046907 33 H 3.272993 3.866166 7.412156 2.532082 2.078995 34 H 3.201773 2.278626 6.433687 3.348216 2.061011 35 H 4.394177 4.992188 6.928183 2.493344 5.182821 36 H 4.823985 3.995736 5.445681 3.096341 5.134607 37 H 3.898088 4.705828 7.069242 3.826668 5.915917 38 H 5.159406 4.537556 6.335163 0.973319 2.545546 39 H 6.413114 4.488339 4.495939 2.344114 3.920994 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437259 42 H 5.663001 2.947727 5.835407 4.871902 2.129291 43 H 2.453564 6.799101 11.075773 6.086028 6.610893 44 H 7.964206 5.983753 6.602388 4.685625 3.126261 45 H 4.431681 8.693565 12.633898 6.992594 8.051864 46 H 4.896163 7.407433 10.088225 3.904000 6.071397 47 H 6.783164 10.854206 14.494494 8.465407 9.768501 48 H 7.114328 9.875736 12.356784 6.181885 8.235014 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611743 10.911917 12.996083 0.000000 10 C 3.206486 2.970240 4.412243 10.354789 0.000000 11 C 2.485786 4.469587 5.834673 10.038856 1.555997 12 C 3.569777 2.425880 3.601389 10.417812 1.547634 13 C 4.644311 3.297053 4.152874 11.783487 1.531777 14 C 2.988668 5.398573 6.898107 10.051469 2.545149 15 C 1.294750 4.942932 6.468697 8.866098 2.533102 16 C 5.509377 4.078725 4.235912 12.894632 2.562437 17 C 5.449869 3.632757 4.539832 12.152323 2.550115 18 C 1.380113 6.082289 7.829534 6.863216 4.398397 19 C 6.835772 4.971780 4.698897 14.187452 3.855052 20 C 6.786992 4.601461 4.976286 13.505041 3.841220 21 C 6.082163 2.198692 1.321003 12.465569 3.526716 22 C 2.314747 6.482520 7.927580 7.765671 4.756229 23 C 7.360143 5.165643 5.030538 14.438596 4.321718 24 C 2.458449 6.848651 8.758802 5.388414 5.515468 25 C 6.518703 1.322225 1.354964 12.060143 4.072519 26 C 3.738021 8.048960 9.870812 4.831504 6.806519 27 C 2.836385 6.658897 8.752458 4.834542 5.568416 28 C 4.875069 8.933363 10.844089 3.508624 7.908367 29 C 4.220656 7.699995 9.833808 3.510803 6.867601 30 C 5.067736 8.777225 10.827073 2.596135 7.934672 31 C 6.472092 9.932715 12.007814 1.157675 9.263663 32 H 3.327948 4.937274 5.916307 10.937769 2.141638 33 H 3.006864 2.718379 4.206240 9.438066 2.157383 34 H 3.968789 3.301610 3.915500 11.020865 2.200229 35 H 2.738795 5.326830 7.091055 9.249822 2.805835 36 H 4.026969 5.484571 6.791583 11.007372 2.764862 37 H 3.217813 6.406405 7.851366 10.085442 3.493748 38 H 3.786501 2.055906 4.156771 9.704289 1.936180 39 H 5.210820 3.594021 4.926209 11.438427 2.719753 40 H 7.578242 5.772073 5.174892 15.036624 4.716180 41 H 7.525476 5.220677 5.626716 13.909460 4.717079 42 H 6.379057 3.225955 2.153002 13.021786 3.915753 43 H 3.357013 7.311798 8.652299 7.729778 5.766779 44 H 7.255080 2.101720 2.149503 12.309376 4.911039 45 H 4.091171 8.448583 10.111799 5.636388 7.096134 46 H 2.459728 5.888999 8.046363 5.656262 4.778685 47 H 5.841213 9.893434 11.741512 3.485127 8.892309 48 H 4.856245 7.842285 10.040175 3.488462 7.199219 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541658 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401300 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798655 2.529242 3.432109 6.006209 5.384728 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055182 5.077906 2.789944 5.175275 6.508503 24 C 4.935917 5.541434 7.011359 5.306237 3.583362 25 C 5.598203 3.471735 4.012749 6.513953 6.175296 26 C 6.157345 6.691183 8.309994 6.564052 4.720326 27 C 5.214337 5.781953 7.010280 5.352263 4.120684 28 C 7.350057 7.825188 9.412488 7.635513 5.970011 29 C 6.577115 7.061041 8.282996 6.617996 5.506423 30 C 7.530211 7.986251 9.400736 7.658888 6.298234 31 C 8.913865 9.322462 10.708514 8.970380 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756335 3.746036 39 H 3.721826 3.918864 2.131424 3.557607 4.902521 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596006 5.740926 3.423491 5.335047 6.995179 42 H 4.941348 2.862580 3.749742 6.234452 5.516276 43 H 4.949679 5.347213 7.150620 5.826813 3.494812 44 H 6.458217 4.454669 4.800694 7.240612 7.035139 45 H 6.334886 6.869336 8.579246 6.860114 4.840874 46 H 4.563487 5.166466 6.154534 4.605498 3.714922 47 H 8.289804 8.737357 10.402414 8.606054 6.867344 48 H 7.047267 7.494738 8.532611 6.957128 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394960 4.195749 6.844033 4.125515 4.816332 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743035 1.474997 9.247839 9.114462 25 C 4.527839 4.169411 7.365616 5.127899 4.803179 26 C 9.115116 9.104220 2.508727 10.477587 10.471188 27 C 8.082051 7.508619 2.482249 9.381046 8.882701 28 C 10.308609 10.096286 3.779178 11.663069 11.475354 29 C 9.404221 8.678846 3.761689 10.685201 10.040840 30 C 10.438477 9.906799 4.267105 11.757772 11.281189 31 C 11.791810 11.131907 5.705548 13.095933 12.495372 32 H 2.764047 3.830457 4.316202 3.979251 4.793523 33 H 4.121999 4.472101 3.631378 5.449172 5.724150 34 H 2.942715 4.213791 4.647528 4.232424 5.214409 35 H 4.574239 3.785096 4.058063 5.594647 4.950627 36 H 3.412978 2.945404 5.332018 4.188499 3.798597 37 H 4.592679 4.580769 4.295302 5.549306 5.534436 38 H 3.968444 2.870969 4.904323 5.021767 4.184545 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325082 4.699097 7.065776 3.989967 5.210838 43 H 7.553116 8.277427 2.212196 8.898664 9.537214 44 H 5.402694 4.690322 8.109740 5.874966 5.208091 45 H 9.241013 9.497511 2.735847 10.605867 10.838473 46 H 7.309094 6.540160 2.667728 8.563890 7.903979 47 H 11.246886 11.131136 4.656919 12.609912 12.508635 48 H 9.742271 8.761496 4.632127 10.968189 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762529 8.816471 0.000000 24 C 7.899854 2.538230 9.763687 0.000000 25 C 2.088677 7.687378 5.226496 8.133902 0.000000 26 C 8.985742 3.027864 11.067654 1.400670 9.300735 27 C 8.054607 3.765409 9.706141 1.400365 7.938719 28 C 10.055066 4.409333 12.168896 2.421337 10.166415 29 C 9.230023 4.947533 10.940310 2.420661 8.932920 30 C 10.165364 5.206671 12.111586 2.792280 9.999238 31 C 11.424093 6.621078 13.388475 4.230740 11.113285 32 H 4.774781 4.233518 4.826068 5.696569 5.926726 33 H 3.249330 3.803009 6.104449 4.653479 3.886818 34 H 2.645642 4.415180 5.193470 5.933285 4.133566 35 H 6.317823 4.859050 5.719936 4.845699 6.504864 36 H 5.992162 5.799843 4.319983 6.366726 6.458006 37 H 6.879276 4.684976 5.937876 5.333975 7.534749 38 H 3.772071 5.613349 5.072851 5.600864 3.255326 39 H 4.693287 7.213742 3.374146 7.351666 4.260206 40 H 4.572972 8.508080 2.162195 9.974884 5.821324 41 H 5.656960 9.384787 2.140186 9.782835 5.324180 42 H 1.081181 6.834413 4.883665 8.236865 3.149607 43 H 7.532337 1.079745 9.785390 2.942394 8.471191 44 H 3.132568 8.540010 5.760986 8.749209 1.080316 45 H 9.138190 2.733517 11.313531 2.160887 9.675665 46 H 7.405515 4.024586 8.792385 2.144887 7.173839 47 H 10.932719 5.075908 13.164980 3.406416 11.105852 48 H 9.554957 5.889508 11.091878 3.405840 9.030950 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144741 8.076384 7.523526 8.388892 33 H 5.760579 4.917445 6.853119 6.159280 7.024222 34 H 6.967865 6.392489 8.195962 7.711668 8.523434 35 H 6.165419 4.640042 7.103089 5.822151 6.956039 36 H 7.644262 6.331766 8.697786 7.564963 8.663205 37 H 6.465346 5.532889 7.557262 6.772919 7.691347 38 H 6.941326 5.232763 7.797641 6.318421 7.526716 39 H 8.742540 6.938312 9.626660 8.016556 9.304286 40 H 11.146387 10.215077 12.380337 11.546060 12.563442 41 H 11.163746 9.421685 12.094709 10.501217 11.793717 42 H 9.253029 8.554380 10.402868 9.785239 10.644415 43 H 2.922147 4.302856 4.253107 5.302088 5.281330 44 H 9.922152 8.409824 10.686373 9.293993 10.398774 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348094 3.339764 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204485 3.061781 4.242458 4.689393 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778360 37 H 9.003857 2.491295 4.902255 4.834513 1.775070 38 H 8.704707 4.038027 2.551190 3.500765 3.436631 39 H 10.460688 4.280407 4.511957 4.671557 3.440651 40 H 13.928096 4.518467 6.127564 4.698528 6.484032 41 H 12.944105 5.765790 6.580099 6.222926 5.499924 42 H 11.950352 4.682609 3.642112 2.538437 6.704331 43 H 6.624264 5.171128 4.619718 5.177151 5.921569 44 H 11.423823 6.866483 4.775615 5.185166 7.119670 45 H 4.588548 6.831615 5.976400 6.978699 6.622287 46 H 4.604825 5.577378 4.406048 5.887802 3.796982 47 H 2.671638 8.955055 7.753328 9.040020 8.118673 48 H 2.672689 8.057882 6.640587 8.249618 6.050733 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792832 0.000000 39 H 3.058461 4.609625 2.411443 0.000000 40 H 5.016273 6.225301 5.995521 4.955059 0.000000 41 H 4.446380 6.218225 4.747154 2.505785 4.295408 42 H 6.217091 6.996826 4.581948 5.353524 4.200139 43 H 6.845619 5.663559 6.590815 8.268685 9.346261 44 H 7.142181 8.295275 3.773998 4.624574 6.596618 45 H 7.947765 6.665656 7.467793 9.247819 11.186748 46 H 5.509425 4.938346 4.305914 5.913595 9.449600 47 H 9.680445 8.464385 8.834301 10.687380 13.290145 48 H 7.817185 7.195472 6.406351 7.993915 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137044 0.000000 43 H 10.426378 7.483075 0.000000 44 H 5.531114 4.165461 9.326999 0.000000 45 H 11.601971 9.283027 2.275977 10.376393 0.000000 46 H 8.397903 7.972696 4.767846 7.614179 4.292868 47 H 13.148664 11.233831 4.712740 11.635862 2.464323 48 H 10.445781 10.201525 6.321596 9.276675 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188724907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1343 234. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000054 -0.000003007 -0.000001757 2 9 0.000000003 -0.000002326 -0.000001075 3 9 0.000000060 0.000001169 -0.000001167 4 8 -0.000000011 0.000001398 0.000000415 5 7 -0.000000159 -0.000001102 0.000002268 6 7 0.000000040 -0.000000190 -0.000001071 7 7 -0.000000208 0.000000213 0.000003481 8 7 -0.000000420 -0.000001125 0.000003997 9 7 -0.000000007 0.000002625 0.000001231 10 6 -0.000000027 0.000000022 -0.000000075 11 6 0.000000112 -0.000000412 -0.000001675 12 6 -0.000000071 -0.000001233 0.000001126 13 6 -0.000000041 0.000000295 -0.000000398 14 6 0.000000182 0.000000969 -0.000002789 15 6 0.000000028 -0.000001051 -0.000001411 16 6 0.000000082 -0.000000830 -0.000000812 17 6 0.000000113 0.000001826 -0.000000170 18 6 0.000000097 -0.000001075 -0.000000838 19 6 0.000000132 -0.000000607 -0.000001056 20 6 0.000000060 0.000002144 -0.000000536 21 6 -0.000000035 -0.000001993 0.000002917 22 6 0.000000033 -0.000002638 -0.000001240 23 6 0.000000062 0.000000900 -0.000000861 24 6 -0.000000009 -0.000000295 -0.000000486 25 6 -0.000000229 0.000000104 0.000004264 26 6 0.000000086 -0.000001084 -0.000000562 27 6 0.000000062 0.000001303 -0.000000007 28 6 0.000000025 -0.000000297 -0.000000271 29 6 0.000000111 0.000002013 0.000000599 30 6 0.000000083 0.000001236 0.000000381 31 6 -0.000000282 0.000001926 0.000000994 32 1 0.000000132 -0.000001325 -0.000002233 33 1 -0.000000145 -0.000001348 0.000001440 34 1 -0.000000073 -0.000002450 0.000000531 35 1 0.000000185 0.000001924 -0.000002305 36 1 0.000000214 0.000001442 -0.000002998 37 1 0.000000255 0.000000655 -0.000003926 38 1 -0.000000073 0.000001470 0.000001522 39 1 0.000000041 0.000002776 0.000000066 40 1 0.000000059 -0.000001564 -0.000001413 41 1 0.000000068 0.000003302 -0.000000386 42 1 -0.000000250 -0.000003009 0.000002394 43 1 0.000000023 -0.000003568 -0.000001167 44 1 -0.000000322 0.000000998 0.000005155 45 1 0.000000018 -0.000002304 -0.000000974 46 1 0.000000013 0.000001869 0.000000128 47 1 -0.000000041 -0.000000967 -0.000000193 48 1 -0.000000031 0.000003220 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000060 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 58 DE= -2.59D-11 DEPred=-2.43D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00257 0.00343 0.00370 0.00589 0.00731 Eigenvalues --- 0.00880 0.01073 0.01284 0.01457 0.01507 Eigenvalues --- 0.01717 0.01828 0.01926 0.02093 0.02120 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02270 0.02273 0.02281 0.02310 0.02477 Eigenvalues --- 0.02509 0.02733 0.02807 0.03711 0.04027 Eigenvalues --- 0.04757 0.04899 0.05203 0.05544 0.05650 Eigenvalues --- 0.05682 0.05797 0.05958 0.06696 0.06877 Eigenvalues --- 0.07581 0.08251 0.08266 0.09279 0.12661 Eigenvalues --- 0.14629 0.15586 0.15929 0.15980 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16030 0.16082 0.16126 0.16308 0.17135 Eigenvalues --- 0.17723 0.19513 0.21102 0.22025 0.22289 Eigenvalues --- 0.22627 0.22934 0.23460 0.24059 0.24106 Eigenvalues --- 0.24419 0.24751 0.24923 0.25017 0.25188 Eigenvalues --- 0.25376 0.25824 0.25920 0.26418 0.27653 Eigenvalues --- 0.28568 0.28716 0.29381 0.30334 0.31615 Eigenvalues --- 0.32617 0.33226 0.33792 0.34074 0.34493 Eigenvalues --- 0.34568 0.34577 0.34710 0.34900 0.35222 Eigenvalues --- 0.35461 0.35480 0.35507 0.35576 0.35607 Eigenvalues --- 0.35651 0.35731 0.35945 0.36094 0.36270 Eigenvalues --- 0.37007 0.40066 0.40722 0.42123 0.42563 Eigenvalues --- 0.43050 0.44013 0.44779 0.45887 0.46484 Eigenvalues --- 0.46640 0.46725 0.47424 0.47523 0.47713 Eigenvalues --- 0.48012 0.49419 0.49619 0.50206 0.52534 Eigenvalues --- 0.52900 0.53842 0.55404 0.56727 0.61897 Eigenvalues --- 0.64351 0.65636 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.75267365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56564811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 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0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.624021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744524 -1.571560 2.611231 2 9 0 -3.549525 -0.897123 1.751084 3 9 0 -6.947287 -0.978537 -1.464774 4 8 0 -0.786407 0.288431 -1.238357 5 7 0 -2.180525 2.002266 0.773471 6 7 0 1.563256 -1.046928 0.241378 7 7 0 -1.974223 2.736722 -0.338713 8 7 0 -3.798896 3.473438 0.762198 9 7 0 8.678222 0.816128 -1.719467 10 6 0 -1.504053 -0.188472 -0.127699 11 6 0 -0.870760 -1.550152 0.279602 12 6 0 -1.369839 0.828214 1.031399 13 6 0 -2.977505 -0.400401 -0.488765 14 6 0 -0.778387 -2.495469 -0.920765 15 6 0 0.492174 -1.365261 0.895459 16 6 0 -3.933657 -0.749687 0.462341 17 6 0 -3.426570 -0.254430 -1.801816 18 6 0 2.659917 -0.941218 1.072567 19 6 0 -5.271455 -0.949383 0.170840 20 6 0 -4.760801 -0.446798 -2.148053 21 6 0 -3.278506 2.444667 1.407081 22 6 0 2.403270 -1.186805 2.393787 23 6 0 -5.659414 -0.790789 -1.151145 24 6 0 3.963372 -0.574834 0.487433 25 6 0 -2.968125 3.607879 -0.299722 26 6 0 5.148934 -0.668244 1.227428 27 6 0 4.018624 -0.123021 -0.836891 28 6 0 6.363557 -0.309431 0.665042 29 6 0 5.229470 0.236729 -1.409396 30 6 0 6.405820 0.145868 -0.657932 31 6 0 7.664668 0.517231 -1.246624 32 1 0 -1.528606 -1.982801 1.041230 33 1 0 -0.322148 1.130803 1.103933 34 1 0 -1.694233 0.405399 1.982314 35 1 0 -0.109021 -2.071975 -1.670103 36 1 0 -1.764323 -2.646643 -1.366293 37 1 0 -0.385593 -3.463924 -0.603867 38 1 0 -1.010260 1.228968 -1.350741 39 1 0 -2.700455 0.008086 -2.562251 40 1 0 -5.980413 -1.215609 0.944464 41 1 0 -5.107669 -0.334458 -3.168008 42 1 0 -3.645488 1.993835 2.318687 43 1 0 3.080937 -1.154933 3.233788 44 1 0 -3.090125 4.364753 -1.060867 45 1 0 5.128743 -1.036603 2.247578 46 1 0 3.098616 -0.057379 -1.405970 47 1 0 7.280472 -0.384648 1.238663 48 1 0 5.271291 0.588913 -2.434002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430978 0.000000 3 F 8.725219 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970464 3.352066 6.051194 2.988018 0.000000 6 N 2.561594 5.333122 8.680149 3.081188 4.857634 7 N 5.886854 4.478132 6.308925 2.866077 1.348681 8 N 7.036589 4.487971 5.889979 4.818877 2.187143 9 N 9.348774 12.825667 15.730297 9.491529 11.204198 10 C 3.804047 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125297 6.347737 2.385729 3.818254 12 C 3.567256 2.871544 6.372061 2.404901 1.449875 13 C 4.983481 2.364501 4.128681 2.416048 2.828643 14 C 3.955737 4.168056 6.375921 2.801969 5.006601 15 C 1.746457 4.157713 7.814463 2.987079 4.300982 16 C 5.213307 1.352832 3.584427 3.724949 3.277731 17 C 6.213521 3.612655 3.610177 2.753660 3.643818 18 C 2.536444 6.246558 9.936692 4.327765 5.673045 19 C 6.521856 2.337722 2.341901 4.861448 4.316160 20 C 7.363727 4.107707 2.351667 4.142936 4.603373 21 C 5.810750 3.370364 5.781508 4.225902 1.342661 22 C 1.716613 5.994393 10.117549 5.053992 5.814360 23 C 7.468299 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625241 11.091284 5.126790 6.668639 25 C 7.005997 4.983862 6.182741 4.081626 2.085677 26 C 4.704224 8.717212 12.396081 6.497969 7.814006 27 C 4.970669 8.035778 11.017140 4.839297 6.748302 28 C 6.078994 9.989698 13.496755 7.423096 8.851952 29 C 6.288887 9.399203 12.237376 6.018530 7.924018 30 C 6.759236 10.295634 13.424633 7.217018 8.900588 31 C 8.193565 11.693793 14.689934 8.454176 10.159427 32 H 2.793052 2.401395 6.053983 3.302404 4.046906 33 H 3.272996 3.866167 7.412155 2.532084 2.078995 34 H 3.201787 2.278627 6.433683 3.348216 2.061011 35 H 4.394176 4.992181 6.928178 2.493346 5.182821 36 H 4.823983 3.995724 5.445677 3.096344 5.134605 37 H 3.898084 4.705818 7.069239 3.826669 5.915917 38 H 5.159403 4.537560 6.335169 0.973319 2.545543 39 H 6.413118 4.488339 4.495939 2.344114 3.920985 40 H 6.937549 2.580948 2.606813 5.831342 4.982279 41 H 8.317342 5.190557 2.588443 4.773348 5.437252 42 H 5.663023 2.947715 5.835362 4.871890 2.129291 43 H 2.453565 6.799110 11.075779 6.086028 6.610904 44 H 7.964210 5.983766 6.602393 4.685618 3.126261 45 H 4.431682 8.693577 12.633900 6.992600 8.051902 46 H 4.896162 7.407424 10.088219 3.903982 6.071362 47 H 6.783164 10.854217 14.494496 8.465412 9.768533 48 H 7.114327 9.875730 12.356777 6.181873 8.234987 6 7 8 9 10 6 N 0.000000 7 N 5.212128 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611743 10.911908 12.996092 0.000000 10 C 3.206486 2.970244 4.412233 10.354790 0.000000 11 C 2.485786 4.469590 5.834666 10.038856 1.555997 12 C 3.569781 2.425879 3.601388 10.417818 1.547634 13 C 4.644310 3.297064 4.152856 11.783486 1.531778 14 C 2.988669 5.398577 6.898093 10.051470 2.545149 15 C 1.294750 4.942931 6.468697 8.866098 2.533102 16 C 5.509377 4.078740 4.235901 12.894632 2.562437 17 C 5.449868 3.632764 4.539801 12.152319 2.550115 18 C 1.380113 6.082286 7.829545 6.863215 4.398398 19 C 6.835771 4.971796 4.698881 14.187451 3.855052 20 C 6.786991 4.601471 4.976251 13.505037 3.841220 21 C 6.082167 2.198692 1.321003 12.465583 3.526706 22 C 2.314747 6.482520 7.927598 7.765669 4.756232 23 C 7.360142 5.165657 5.030511 14.438593 4.321718 24 C 2.458449 6.848646 8.758813 5.388413 5.515469 25 C 6.518699 1.322224 1.354964 12.060139 4.072515 26 C 3.738019 8.048973 9.870847 4.831503 6.806526 27 C 2.836388 6.658869 8.752441 4.834542 5.568411 28 C 4.875067 8.933373 10.844122 3.508623 7.908373 29 C 4.220658 7.699969 9.833793 3.510802 6.867596 30 C 5.067736 8.777218 10.827083 2.596135 7.934672 31 C 6.472092 9.932707 12.007824 1.157675 9.263663 32 H 3.327948 4.937278 5.916300 10.937769 2.141638 33 H 3.006870 2.718373 4.206244 9.438076 2.157383 34 H 3.968797 3.301610 3.915501 11.020876 2.200229 35 H 2.738795 5.326833 7.091041 9.249823 2.805835 36 H 4.026969 5.484578 6.791564 11.007373 2.764861 37 H 3.217813 6.406408 7.851354 10.085443 3.493748 38 H 3.786493 2.055906 4.156759 9.704281 1.936181 39 H 5.210818 3.594022 4.926175 11.438422 2.719753 40 H 7.578241 5.772091 5.174882 15.036624 4.716179 41 H 7.525475 5.220685 5.626676 13.909454 4.717079 42 H 6.379065 3.225955 2.153002 13.021809 3.915740 43 H 3.357013 7.311798 8.652322 7.729775 5.766782 44 H 7.255073 2.101720 2.149503 12.309366 4.911037 45 H 4.091166 8.448610 10.111852 5.636388 7.096144 46 H 2.459734 5.888950 8.046321 5.656262 4.778673 47 H 5.841211 9.893454 11.741560 3.485126 8.892317 48 H 4.856249 7.842244 10.040142 3.488462 7.199211 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880435 3.858199 2.488044 0.000000 16 C 3.171036 3.063782 1.393136 3.862184 4.489376 17 C 3.541660 3.664610 1.395375 3.579299 4.885263 18 C 3.669506 4.401308 5.874586 4.267434 2.215917 19 C 4.442844 4.372987 2.449217 4.875412 5.823868 20 C 4.716282 4.820083 2.436296 4.643589 6.140056 21 C 4.798648 2.529242 3.432090 6.006197 5.384731 22 C 3.914215 4.489182 6.154696 4.777217 2.434980 23 C 5.055182 5.077905 2.789944 5.175272 6.508505 24 C 4.935917 5.541442 7.011360 5.306236 3.583362 25 C 5.598200 3.471735 4.012747 6.513948 6.175294 26 C 6.157342 6.691205 8.309998 6.564040 4.720324 27 C 5.214340 5.781946 7.010275 5.352276 4.120686 28 C 7.350055 7.825207 9.412491 7.635503 5.970010 29 C 6.577118 7.061035 8.282991 6.618007 5.506425 30 C 7.530211 7.986258 9.400735 7.658888 6.298234 31 C 8.913865 9.322469 10.708513 8.970381 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178206 2.633804 34 H 2.720572 1.090066 2.898677 4.204959 3.016101 35 H 2.157290 4.159191 3.523907 1.090369 2.728184 36 H 2.170188 4.240186 2.699531 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724488 38 H 3.225056 2.442231 2.695904 3.756338 3.746031 39 H 3.721830 3.918861 2.131424 3.557614 4.902522 40 H 5.163576 5.044023 3.425809 5.672583 6.474502 41 H 5.596009 5.740923 3.423492 5.335050 6.995181 42 H 4.941338 2.862580 3.749714 6.234435 5.516281 43 H 4.949679 5.347223 7.150625 5.826811 3.494813 44 H 6.458214 4.454668 4.800695 7.240609 7.035136 45 H 6.334880 6.869367 8.579253 6.860092 4.840869 46 H 4.563494 5.166443 6.154524 4.605525 3.714926 47 H 8.289800 8.737383 10.402420 8.606038 6.867342 48 H 7.047272 7.494723 8.532603 6.957147 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394945 4.195720 6.844047 4.125495 4.816300 22 C 6.639142 7.242890 1.368139 7.993702 8.514684 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114460 25 C 4.527844 4.169400 7.365617 5.127904 4.803168 26 C 9.115122 9.104221 2.508726 10.477592 10.471188 27 C 8.082047 7.508613 2.482249 9.381043 8.882696 28 C 10.308614 10.096287 3.779178 11.663073 11.475353 29 C 9.404218 8.678840 3.761689 10.685197 10.040834 30 C 10.438478 9.906796 4.267104 11.757771 11.281186 31 C 11.791810 11.131903 5.705547 13.095932 12.495368 32 H 2.764046 3.830462 4.316202 3.979251 4.793529 33 H 4.121999 4.472100 3.631387 5.449171 5.724149 34 H 2.942713 4.213788 4.647541 4.232421 5.214405 35 H 4.574232 3.785096 4.058062 5.594641 4.950625 36 H 3.412968 2.945408 5.332017 4.188489 3.798598 37 H 4.592672 4.580772 4.295300 5.549300 5.534438 38 H 3.968449 2.870974 4.904317 5.021773 4.184550 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325053 4.699060 7.065797 3.989931 5.210795 43 H 7.553123 8.277431 2.212196 8.898671 9.537218 44 H 5.402703 4.690315 8.109738 5.874976 5.208086 45 H 9.241022 9.497514 2.735846 10.605874 10.838475 46 H 7.309086 6.540151 2.667728 8.563882 7.903972 47 H 11.246893 11.131137 4.656918 12.609918 12.508636 48 H 9.742264 8.761488 4.632127 10.968183 10.089466 21 22 23 24 25 21 C 0.000000 22 C 6.814965 0.000000 23 C 4.762501 8.816476 0.000000 24 C 7.899869 2.538230 9.763687 0.000000 25 C 2.088677 7.687384 5.226494 8.133902 0.000000 26 C 8.985779 3.027866 11.067656 1.400670 9.300757 27 C 8.054597 3.765406 9.706137 1.400365 7.938693 28 C 10.055101 4.409333 12.168898 2.421337 10.166434 29 C 9.230015 4.947531 10.940305 2.420661 8.932895 30 C 10.165379 5.206670 12.111584 2.792280 9.999235 31 C 11.424107 6.621076 13.388472 4.230739 11.113282 32 H 4.774774 4.233518 4.826072 5.696568 5.926725 33 H 3.249336 3.803017 6.104449 4.653488 3.886817 34 H 2.645643 4.415196 5.193466 5.933298 4.133566 35 H 6.317812 4.859048 5.719931 4.845698 6.504857 36 H 5.992144 5.799842 4.319979 6.366725 6.458000 37 H 6.879266 4.684972 5.937874 5.333974 7.534745 38 H 3.772061 5.613345 5.072858 5.600857 3.255319 39 H 4.693257 7.213744 3.374146 7.351664 4.260188 40 H 4.572958 8.508086 2.162195 9.974886 5.821333 41 H 5.656926 9.384790 2.140186 9.782833 5.324166 42 H 1.081181 6.834442 4.883622 8.236887 3.149607 43 H 7.532363 1.079745 9.785396 2.942392 8.471200 44 H 3.132568 8.540013 5.760990 8.749204 1.080316 45 H 9.138244 2.733521 11.313535 2.160887 9.675703 46 H 7.405482 4.024583 8.792378 2.144887 7.173789 47 H 10.932767 5.075910 13.164983 3.406415 11.105883 48 H 9.554933 5.889505 11.091871 3.405840 9.030907 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808251 6.144745 8.076381 7.523529 8.388892 33 H 5.760605 4.917436 6.853142 6.159274 7.024232 34 H 6.967891 6.392487 8.195985 7.711667 8.523445 35 H 6.165408 4.640056 7.103080 5.822163 6.956039 36 H 7.644251 6.331778 8.697776 7.564974 8.663206 37 H 6.465328 5.532907 7.557247 6.772935 7.691347 38 H 6.941329 5.232743 7.797643 6.318403 7.526708 39 H 8.742540 6.938306 9.626658 8.016550 9.304282 40 H 11.146392 10.215074 12.380341 11.546057 12.563442 41 H 11.163744 9.421680 12.094707 10.501211 11.793712 42 H 9.253074 8.554378 10.402912 9.785240 10.644438 43 H 2.922150 4.302851 4.253108 5.302083 5.281327 44 H 9.922170 8.409792 10.686387 9.293961 10.398766 45 H 1.084805 3.403079 2.134940 3.873627 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348103 3.339761 0.000000 34 H 9.900888 2.572269 1.783362 0.000000 35 H 8.204485 3.061781 4.242463 4.689396 0.000000 36 H 9.946371 2.508469 4.738247 4.531340 1.778360 37 H 9.003857 2.491294 4.902257 4.834514 1.775070 38 H 8.704699 4.038027 2.551187 3.500763 3.436633 39 H 10.460683 4.280413 4.511955 4.671554 3.440656 40 H 13.928096 4.518466 6.127564 4.698526 6.484024 41 H 12.944099 5.765796 6.580097 6.222922 5.499924 42 H 11.950375 4.682597 3.642120 2.538439 6.704317 43 H 6.624260 5.171128 4.619726 5.177168 5.921567 44 H 11.423813 6.866483 4.775613 5.185166 7.119664 45 H 4.588548 6.831608 5.976436 6.978735 6.622265 46 H 4.604824 5.577385 4.406020 5.887787 3.797012 47 H 2.671638 8.955051 7.753359 9.040051 8.118658 48 H 2.672688 8.057887 6.640571 8.249609 6.050754 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948317 4.792834 0.000000 39 H 3.058471 4.609632 2.411445 0.000000 40 H 5.016261 6.225292 5.995527 4.955059 0.000000 41 H 4.446385 6.218230 4.747159 2.505785 4.295408 42 H 6.217065 6.996812 4.581938 5.353490 4.200107 43 H 6.845618 5.663555 6.590811 8.268687 9.346270 44 H 7.142178 8.295271 3.773992 4.624559 6.596632 45 H 7.947745 6.665623 7.467802 9.247820 11.186756 46 H 5.509449 4.938384 4.305879 5.913585 9.449593 47 H 9.680430 8.464361 8.834308 10.687380 13.290151 48 H 7.817204 7.195500 6.406325 7.993906 11.885755 41 42 43 44 45 41 H 0.000000 42 H 6.136998 0.000000 43 H 10.426382 7.483111 0.000000 44 H 5.531104 4.165461 9.327004 0.000000 45 H 11.601970 9.283089 2.275988 10.376428 0.000000 46 H 8.397896 7.972671 4.767840 7.614122 4.292868 47 H 13.148662 11.233888 4.712744 11.635889 2.464324 48 H 10.445773 10.201510 6.321590 9.276623 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3190347405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3075 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3365 2957. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000003002 -0.000001584 2 9 0.000000012 -0.000002356 -0.000000912 3 9 0.000000157 0.000001183 -0.000001132 4 8 0.000000040 0.000001337 0.000000526 5 7 -0.000000279 -0.000001145 0.000002333 6 7 0.000000122 -0.000000170 -0.000001095 7 7 -0.000000248 0.000000138 0.000003100 8 7 -0.000000109 -0.000001146 0.000004198 9 7 -0.000000034 0.000002628 0.000001215 10 6 0.000000052 -0.000000011 -0.000000194 11 6 0.000000016 -0.000000368 -0.000001782 12 6 0.000000062 -0.000001366 0.000001116 13 6 0.000000095 0.000000428 -0.000000463 14 6 0.000000207 0.000000994 -0.000002820 15 6 0.000000232 -0.000001053 -0.000001493 16 6 0.000000011 -0.000000835 -0.000000785 17 6 -0.000000023 0.000001820 -0.000000284 18 6 -0.000000081 -0.000001079 -0.000001024 19 6 -0.000000002 -0.000000618 -0.000001113 20 6 0.000000105 0.000002137 -0.000000430 21 6 -0.000000245 -0.000001794 0.000002960 22 6 0.000000047 -0.000002684 -0.000001194 23 6 0.000000045 0.000000912 -0.000000985 24 6 0.000000016 -0.000000261 -0.000000460 25 6 -0.000000394 0.000000143 0.000004353 26 6 -0.000000003 -0.000001082 -0.000000530 27 6 -0.000000043 0.000001216 0.000000057 28 6 -0.000000011 -0.000000317 -0.000000040 29 6 -0.000000025 0.000001971 0.000000492 30 6 0.000000019 0.000001230 0.000000366 31 6 0.000000054 0.000002004 0.000000908 32 1 0.000000090 -0.000001342 -0.000002199 33 1 -0.000000101 -0.000001314 0.000001450 34 1 -0.000000104 -0.000002510 0.000000575 35 1 0.000000179 0.000001931 -0.000002278 36 1 0.000000222 0.000001445 -0.000002973 37 1 0.000000271 0.000000657 -0.000003917 38 1 -0.000000137 0.000001489 0.000001530 39 1 0.000000050 0.000002752 0.000000090 40 1 0.000000061 -0.000001563 -0.000001403 41 1 0.000000083 0.000003292 -0.000000338 42 1 -0.000000189 -0.000002983 0.000002321 43 1 -0.000000002 -0.000003557 -0.000001154 44 1 -0.000000291 0.000000977 0.000005156 45 1 0.000000018 -0.000002218 -0.000001005 46 1 0.000000021 0.000001808 0.000000127 47 1 0.000000014 -0.000000898 -0.000000177 48 1 -0.000000000 0.000003179 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001475 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 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 59 DE= 1.41D-11 DEPred=-1.62D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00196 0.00296 0.00398 0.00613 0.00730 Eigenvalues --- 0.00900 0.01079 0.01299 0.01458 0.01510 Eigenvalues --- 0.01736 0.01832 0.01928 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02256 Eigenvalues --- 0.02272 0.02276 0.02281 0.02310 0.02484 Eigenvalues --- 0.02510 0.02757 0.02813 0.03718 0.04033 Eigenvalues --- 0.04757 0.04900 0.05198 0.05543 0.05651 Eigenvalues --- 0.05684 0.05796 0.05962 0.06771 0.06964 Eigenvalues --- 0.07589 0.08242 0.08303 0.09291 0.12670 Eigenvalues --- 0.14639 0.15615 0.15928 0.15978 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16025 0.16085 0.16150 0.16293 0.17157 Eigenvalues --- 0.17688 0.19545 0.21124 0.22023 0.22301 Eigenvalues --- 0.22635 0.22974 0.23469 0.24055 0.24114 Eigenvalues --- 0.24390 0.24690 0.24924 0.25009 0.25212 Eigenvalues --- 0.25451 0.25756 0.25975 0.26416 0.27702 Eigenvalues --- 0.28610 0.28740 0.29405 0.30422 0.31615 Eigenvalues --- 0.32548 0.33199 0.33801 0.34114 0.34494 Eigenvalues --- 0.34561 0.34577 0.34685 0.34893 0.35228 Eigenvalues --- 0.35468 0.35483 0.35511 0.35575 0.35604 Eigenvalues --- 0.35659 0.35737 0.35942 0.36098 0.36264 Eigenvalues --- 0.37072 0.40049 0.40744 0.42138 0.42567 Eigenvalues --- 0.43064 0.44060 0.44868 0.45886 0.46485 Eigenvalues --- 0.46670 0.46775 0.47438 0.47524 0.47712 Eigenvalues --- 0.47995 0.49591 0.49700 0.50374 0.52491 Eigenvalues --- 0.52890 0.53849 0.55447 0.56714 0.61868 Eigenvalues --- 0.64192 0.65699 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.29219185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41375 0.58625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 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2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00646 0.00000 0.00000 -0.00000 0.00000 0.00646 D2 -3.13339 0.00000 0.00000 -0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 -0.00000 0.00000 3.12556 D5 -2.88202 0.00000 -0.00000 -0.00000 -0.00001 -2.88203 D6 -0.80307 -0.00000 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3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.291762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571561 2.611227 2 9 0 -3.549525 -0.897120 1.751082 3 9 0 -6.947288 -0.978536 -1.464776 4 8 0 -0.786407 0.288433 -1.238360 5 7 0 -2.180526 2.002264 0.773474 6 7 0 1.563256 -1.046930 0.241375 7 7 0 -1.974233 2.736718 -0.338713 8 7 0 -3.798887 3.473445 0.762222 9 7 0 8.678223 0.816126 -1.719465 10 6 0 -1.504053 -0.188472 -0.127703 11 6 0 -0.870761 -1.550153 0.279596 12 6 0 -1.369837 0.828212 1.031397 13 6 0 -2.977505 -0.400400 -0.488767 14 6 0 -0.778386 -2.495468 -0.920773 15 6 0 0.492173 -1.365264 0.895455 16 6 0 -3.933657 -0.749684 0.462339 17 6 0 -3.426570 -0.254432 -1.801819 18 6 0 2.659915 -0.941219 1.072565 19 6 0 -5.271455 -0.949380 0.170838 20 6 0 -4.760801 -0.446800 -2.148056 21 6 0 -3.278494 2.444672 1.407098 22 6 0 2.403267 -1.186805 2.393786 23 6 0 -5.659414 -0.790788 -1.151147 24 6 0 3.963371 -0.574834 0.487433 25 6 0 -2.968131 3.607880 -0.299710 26 6 0 5.148930 -0.668224 1.227436 27 6 0 4.018627 -0.123042 -0.836897 28 6 0 6.363554 -0.309412 0.665050 29 6 0 5.229474 0.236708 -1.409402 30 6 0 6.405821 0.145866 -0.657931 31 6 0 7.664669 0.517229 -1.246622 32 1 0 -1.528607 -1.982803 1.041222 33 1 0 -0.322146 1.130801 1.103929 34 1 0 -1.694228 0.405395 1.982312 35 1 0 -0.109020 -2.071971 -1.670110 36 1 0 -1.764321 -2.646641 -1.366302 37 1 0 -0.385592 -3.463923 -0.603876 38 1 0 -1.010266 1.228968 -1.350746 39 1 0 -2.700455 0.008083 -2.562255 40 1 0 -5.980414 -1.215605 0.944462 41 1 0 -5.107669 -0.334462 -3.168011 42 1 0 -3.645467 1.993843 2.318710 43 1 0 3.080932 -1.154934 3.233788 44 1 0 -3.090136 4.364753 -1.060854 45 1 0 5.128736 -1.036567 2.247592 46 1 0 3.098621 -0.057414 -1.405982 47 1 0 7.280466 -0.384613 1.238678 48 1 0 5.271297 0.588876 -2.434014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970458 3.352059 6.051194 2.988019 0.000000 6 N 2.561594 5.333123 8.680149 3.081190 4.857635 7 N 5.886853 4.478121 6.308914 2.866076 1.348681 8 N 7.036580 4.487968 5.889998 4.818886 2.187143 9 N 9.348774 12.825667 15.730298 9.491530 11.204199 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567251 2.871542 6.372062 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828643 14 C 3.955739 4.168062 6.375921 2.801968 5.006601 15 C 1.746457 4.157713 7.814462 2.987079 4.300981 16 C 5.213305 1.352832 3.584427 3.724949 3.277727 17 C 6.213518 3.612655 3.610177 2.753661 3.643821 18 C 2.536444 6.246557 9.936692 4.327766 5.673043 19 C 6.521853 2.337722 2.341901 4.861448 4.316158 20 C 7.363724 4.107707 2.351667 4.142936 4.603376 21 C 5.810740 3.370364 5.781527 4.225910 1.342661 22 C 1.716613 5.994391 10.117547 5.053992 5.814355 23 C 7.468296 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625241 11.091284 5.126791 6.668637 25 C 7.005993 4.983853 6.182741 4.081631 2.085677 26 C 4.704224 8.717209 12.396080 6.497967 7.813995 27 C 4.970669 8.035781 11.017141 4.839302 6.748312 28 C 6.078994 9.989695 13.496755 7.423094 8.851943 29 C 6.288888 9.399205 12.237378 6.018535 7.924028 30 C 6.759236 10.295634 13.424634 7.217020 8.900589 31 C 8.193565 11.693792 14.689935 8.454177 10.159428 32 H 2.793053 2.401399 6.053980 3.302404 4.046906 33 H 3.272994 3.866167 7.412155 2.532082 2.078995 34 H 3.201778 2.278626 6.433686 3.348216 2.061011 35 H 4.394177 4.992185 6.928179 2.493345 5.182821 36 H 4.823984 3.995730 5.445678 3.096343 5.134606 37 H 3.898086 4.705825 7.069240 3.826669 5.915917 38 H 5.159405 4.537557 6.335164 0.973319 2.545546 39 H 6.413115 4.488339 4.495939 2.344114 3.920991 40 H 6.937547 2.580948 2.606813 5.831342 4.982276 41 H 8.317339 5.190557 2.588443 4.773348 5.437257 42 H 5.663008 2.947723 5.835394 4.871898 2.129291 43 H 2.453565 6.799106 11.075776 6.086027 6.610898 44 H 7.964207 5.983756 6.602387 4.685623 3.126261 45 H 4.431682 8.693572 12.633899 6.992597 8.051883 46 H 4.896162 7.407430 10.088221 3.903992 6.071383 47 H 6.783165 10.854212 14.494495 8.465409 9.768518 48 H 7.114327 9.875734 12.356780 6.181880 8.235005 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911919 12.996091 0.000000 10 C 3.206487 2.970241 4.412240 10.354790 0.000000 11 C 2.485786 4.469588 5.834671 10.038855 1.555997 12 C 3.569780 2.425880 3.601388 10.417816 1.547634 13 C 4.644311 3.297056 4.152868 11.783486 1.531777 14 C 2.988668 5.398574 6.898102 10.051468 2.545149 15 C 1.294750 4.942932 6.468698 8.866097 2.533102 16 C 5.509377 4.078728 4.235908 12.894633 2.562437 17 C 5.449868 3.632758 4.539822 12.152321 2.550115 18 C 1.380113 6.082291 7.829540 6.863215 4.398398 19 C 6.835772 4.971784 4.698891 14.187451 3.855052 20 C 6.786991 4.601463 4.976275 13.505038 3.841220 21 C 6.082166 2.198692 1.321003 12.465578 3.526712 22 C 2.314747 6.482522 7.927588 7.765670 4.756230 23 C 7.360142 5.165646 5.030529 14.438594 4.321718 24 C 2.458449 6.848653 8.758809 5.388413 5.515469 25 C 6.518704 1.322224 1.354964 12.060147 4.072518 26 C 3.738020 8.048970 9.870830 4.831503 6.806523 27 C 2.836386 6.658888 8.752453 4.834542 5.568414 28 C 4.875068 8.933372 10.844107 3.508623 7.908370 29 C 4.220657 7.699988 9.833805 3.510802 6.867599 30 C 5.067736 8.777227 10.827081 2.596135 7.934673 31 C 6.472092 9.932717 12.007822 1.157675 9.263664 32 H 3.327948 4.937275 5.916304 10.937769 2.141638 33 H 3.006868 2.718377 4.206241 9.438073 2.157383 34 H 3.968793 3.301610 3.915500 11.020871 2.200229 35 H 2.738794 5.326831 7.091050 9.249821 2.805834 36 H 4.026968 5.484574 6.791577 11.007371 2.764862 37 H 3.217812 6.406406 7.851361 10.085439 3.493748 38 H 3.786499 2.055906 4.156767 9.704288 1.936180 39 H 5.210818 3.594020 4.926199 11.438424 2.719753 40 H 7.578242 5.772077 5.174887 15.036625 4.716180 41 H 7.525475 5.220679 5.626703 13.909456 4.717079 42 H 6.379061 3.225955 2.153002 13.021798 3.915749 43 H 3.357013 7.311799 8.652308 7.729777 5.766780 44 H 7.255080 2.101720 2.149503 12.309379 4.911038 45 H 4.091169 8.448599 10.111824 5.636388 7.096139 46 H 2.459730 5.888980 8.046346 5.656262 4.778680 47 H 5.841212 9.893449 11.741537 3.485127 8.892313 48 H 4.856247 7.842271 10.040164 3.488462 7.199216 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862188 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401305 5.874585 4.267434 2.215917 19 C 4.442844 4.372987 2.449217 4.875415 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798652 2.529242 3.432103 6.006205 5.384730 22 C 3.914215 4.489177 6.154694 4.777218 2.434979 23 C 5.055182 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541439 7.011360 5.306236 3.583362 25 C 5.598202 3.471735 4.012747 6.513951 6.175296 26 C 6.157344 6.691195 8.309996 6.564046 4.720325 27 C 5.214338 5.781951 7.010278 5.352268 4.120685 28 C 7.350056 7.825199 9.412489 7.635507 5.970010 29 C 6.577116 7.061040 8.282994 6.618000 5.506424 30 C 7.530211 7.986256 9.400736 7.658887 6.298234 31 C 8.913864 9.322467 10.708514 8.970379 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898679 4.204958 3.016097 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695900 3.756336 3.746035 39 H 3.721827 3.918863 2.131424 3.557608 4.902520 40 H 5.163577 5.044023 3.425809 5.672588 6.474503 41 H 5.596007 5.740925 3.423491 5.335046 6.995179 42 H 4.941345 2.862580 3.749733 6.234446 5.516278 43 H 4.949679 5.347217 7.150622 5.826812 3.494812 44 H 6.458216 4.454669 4.800693 7.240611 7.035139 45 H 6.334883 6.869351 8.579249 6.860103 4.840872 46 H 4.563490 5.166456 6.154530 4.605509 3.714923 47 H 8.289802 8.737371 10.402417 8.606045 6.867343 48 H 7.047269 7.494733 8.532607 6.957135 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394955 4.195740 6.844039 4.125509 4.816323 22 C 6.639139 7.242888 1.368139 7.993699 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114460 25 C 4.527839 4.169407 7.365619 5.127899 4.803174 26 C 9.115120 9.104220 2.508726 10.477590 10.471187 27 C 8.082050 7.508615 2.482249 9.381045 8.882698 28 C 10.308612 10.096286 3.779178 11.663072 11.475353 29 C 9.404220 8.678843 3.761689 10.685199 10.040836 30 C 10.438478 9.906797 4.267104 11.757772 11.281187 31 C 11.791811 11.131905 5.705547 13.095933 12.495370 32 H 2.764046 3.830459 4.316202 3.979251 4.793525 33 H 4.121999 4.472101 3.631383 5.449172 5.724150 34 H 2.942715 4.213790 4.647534 4.232423 5.214408 35 H 4.574235 3.785094 4.058063 5.594643 4.950624 36 H 3.412974 2.945405 5.332017 4.188494 3.798596 37 H 4.592676 4.580770 4.295300 5.549303 5.534436 38 H 3.968445 2.870970 4.904322 5.021768 4.184545 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325073 4.699086 7.065785 3.989956 5.210826 43 H 7.553119 8.277428 2.212196 8.898667 9.537215 44 H 5.402695 4.690318 8.109742 5.874967 5.208087 45 H 9.241018 9.497512 2.735847 10.605871 10.838473 46 H 7.309090 6.540155 2.667728 8.563886 7.903975 47 H 11.246890 11.131136 4.656919 12.609915 12.508635 48 H 9.742268 8.761491 4.632127 10.968186 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814953 0.000000 23 C 4.762520 8.816474 0.000000 24 C 7.899862 2.538230 9.763687 0.000000 25 C 2.088677 7.687382 5.226494 8.133905 0.000000 26 C 8.985760 3.027865 11.067655 1.400670 9.300749 27 C 8.054604 3.765408 9.706139 1.400365 7.938711 28 C 10.055083 4.409333 12.168897 2.421337 10.166429 29 C 9.230022 4.947532 10.940307 2.420661 8.932913 30 C 10.165373 5.206671 12.111584 2.792280 9.999242 31 C 11.424102 6.621077 13.388474 4.230740 11.113290 32 H 4.774778 4.233518 4.826070 5.696568 5.926725 33 H 3.249332 3.803013 6.104449 4.653485 3.886818 34 H 2.645642 4.415187 5.193469 5.933291 4.133566 35 H 6.317819 4.859049 5.719932 4.845698 6.504862 36 H 5.992156 5.799843 4.319980 6.366725 6.458004 37 H 6.879273 4.684973 5.937875 5.333973 7.534748 38 H 3.772068 5.613348 5.072852 5.600864 3.255324 39 H 4.693278 7.213742 3.374146 7.351664 4.260200 40 H 4.572967 8.508083 2.162195 9.974885 5.821325 41 H 5.656950 9.384787 2.140186 9.782833 5.324175 42 H 1.081181 6.834423 4.883652 8.236875 3.149607 43 H 7.532347 1.079745 9.785392 2.942393 8.471196 44 H 3.132568 8.540013 5.760985 8.749211 1.080316 45 H 9.138215 2.733519 11.313533 2.160887 9.675686 46 H 7.405502 4.024584 8.792381 2.144887 7.173820 47 H 10.932742 5.075909 13.164981 3.406416 11.105871 48 H 9.554949 5.889506 11.091874 3.405840 9.030936 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144743 8.076383 7.523527 8.388892 33 H 5.760593 4.917443 6.853132 6.159279 7.024229 34 H 6.967878 6.392489 8.195973 7.711669 8.523440 35 H 6.165414 4.640048 7.103084 5.822156 6.956038 36 H 7.644257 6.331771 8.697781 7.564968 8.663204 37 H 6.465336 5.532895 7.557253 6.772924 7.691344 38 H 6.941330 5.232756 7.797645 6.318416 7.526716 39 H 8.742539 6.938308 9.626658 8.016552 9.304284 40 H 11.146390 10.215076 12.380339 11.546059 12.563442 41 H 11.163744 9.421681 12.094707 10.501213 11.793713 42 H 9.253049 8.554380 10.402888 9.785240 10.644426 43 H 2.922149 4.302854 4.253108 5.302085 5.281329 44 H 9.922165 8.409815 10.686385 9.293985 10.398777 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348101 3.339763 0.000000 34 H 9.900883 2.572269 1.783362 0.000000 35 H 8.204484 3.061781 4.242460 4.689394 0.000000 36 H 9.946370 2.508469 4.738246 4.531341 1.778360 37 H 9.003854 2.491295 4.902256 4.834513 1.775070 38 H 8.704707 4.038027 2.551190 3.500764 3.436632 39 H 10.460684 4.280409 4.511957 4.671557 3.440651 40 H 13.928097 4.518467 6.127565 4.698528 6.484028 41 H 12.944101 5.765792 6.580098 6.222925 5.499921 42 H 11.950363 4.682605 3.642114 2.538438 6.704326 43 H 6.624262 5.171128 4.619721 5.177158 5.921568 44 H 11.423826 6.866482 4.775615 5.185166 7.119668 45 H 4.588548 6.831612 5.976418 6.978716 6.622277 46 H 4.604824 5.577381 4.406037 5.887796 3.796995 47 H 2.671638 8.955053 7.753344 9.040035 8.118666 48 H 2.672688 8.057884 6.640582 8.249615 6.050742 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058465 4.609627 2.411442 0.000000 40 H 5.016267 6.225297 5.995522 4.955059 0.000000 41 H 4.446381 6.218225 4.747155 2.505785 4.295408 42 H 6.217082 6.996821 4.581946 5.353514 4.200130 43 H 6.845619 5.663557 6.590814 8.268685 9.346266 44 H 7.142180 8.295273 3.773997 4.624569 6.596620 45 H 7.947755 6.665639 7.467800 9.247819 11.186752 46 H 5.509436 4.938362 4.305901 5.913589 9.449597 47 H 9.680437 8.464372 8.834308 10.687379 13.290149 48 H 7.817193 7.195482 6.406342 7.993910 11.885759 41 42 43 44 45 41 H 0.000000 42 H 6.137031 0.000000 43 H 10.426379 7.483088 0.000000 44 H 5.531110 4.165461 9.327002 0.000000 45 H 11.601970 9.283054 2.275982 10.376413 0.000000 46 H 8.397899 7.972686 4.767843 7.614157 4.292868 47 H 13.148662 11.233857 4.712742 11.635880 2.464324 48 H 10.445776 10.201520 6.321593 9.276658 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188956213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 768. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000024 -0.000003016 -0.000001702 2 9 0.000000014 -0.000002330 -0.000001012 3 9 0.000000080 0.000001174 -0.000001159 4 8 -0.000000015 0.000001373 0.000000422 5 7 -0.000000223 -0.000001093 0.000002328 6 7 0.000000102 -0.000000173 -0.000001036 7 7 -0.000000168 0.000000211 0.000003384 8 7 -0.000000340 -0.000001159 0.000004053 9 7 -0.000000052 0.000002617 0.000001253 10 6 0.000000010 0.000000007 -0.000000093 11 6 0.000000074 -0.000000390 -0.000001704 12 6 -0.000000063 -0.000001267 0.000001103 13 6 -0.000000003 0.000000319 -0.000000431 14 6 0.000000186 0.000000971 -0.000002810 15 6 0.000000104 -0.000001039 -0.000001440 16 6 0.000000055 -0.000000838 -0.000000807 17 6 0.000000073 0.000001830 -0.000000221 18 6 0.000000022 -0.000001068 -0.000000933 19 6 0.000000074 -0.000000612 -0.000001085 20 6 0.000000061 0.000002139 -0.000000505 21 6 -0.000000090 -0.000001976 0.000002913 22 6 0.000000070 -0.000002650 -0.000001240 23 6 0.000000075 0.000000904 -0.000000885 24 6 0.000000024 -0.000000297 -0.000000464 25 6 -0.000000276 0.000000122 0.000004287 26 6 -0.000000034 -0.000001096 -0.000000571 27 6 -0.000000019 0.000001255 0.000000084 28 6 -0.000000042 -0.000000415 0.000000057 29 6 -0.000000161 0.000002020 0.000000452 30 6 -0.000000058 0.000001208 0.000000430 31 6 0.000000214 0.000002068 0.000000761 32 1 0.000000120 -0.000001339 -0.000002215 33 1 -0.000000123 -0.000001340 0.000001442 34 1 -0.000000082 -0.000002464 0.000000550 35 1 0.000000183 0.000001927 -0.000002296 36 1 0.000000217 0.000001443 -0.000002993 37 1 0.000000259 0.000000656 -0.000003925 38 1 -0.000000070 0.000001481 0.000001535 39 1 0.000000046 0.000002776 0.000000081 40 1 0.000000065 -0.000001566 -0.000001407 41 1 0.000000072 0.000003304 -0.000000374 42 1 -0.000000236 -0.000002992 0.000002365 43 1 0.000000013 -0.000003566 -0.000001170 44 1 -0.000000315 0.000001002 0.000005153 45 1 0.000000036 -0.000002280 -0.000001000 46 1 0.000000044 0.000001866 0.000000125 47 1 0.000000044 -0.000000948 -0.000000179 48 1 0.000000008 0.000003241 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001478 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 0.000000043 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 60 DE= -3.96D-11 DEPred=-2.29D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00256 0.00341 0.00367 0.00586 0.00731 Eigenvalues --- 0.00882 0.01080 0.01287 0.01457 0.01508 Eigenvalues --- 0.01730 0.01830 0.01926 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02224 0.02238 0.02258 Eigenvalues --- 0.02272 0.02274 0.02281 0.02311 0.02478 Eigenvalues --- 0.02509 0.02748 0.02806 0.03714 0.04024 Eigenvalues --- 0.04760 0.04900 0.05205 0.05544 0.05650 Eigenvalues --- 0.05668 0.05789 0.05957 0.06709 0.06884 Eigenvalues --- 0.07568 0.08260 0.08274 0.09279 0.12661 Eigenvalues --- 0.14639 0.15579 0.15928 0.15969 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16029 0.16087 0.16132 0.16300 0.17124 Eigenvalues --- 0.17738 0.19496 0.21101 0.22025 0.22294 Eigenvalues --- 0.22633 0.22915 0.23461 0.24056 0.24109 Eigenvalues --- 0.24419 0.24758 0.24923 0.25017 0.25197 Eigenvalues --- 0.25365 0.25861 0.25924 0.26402 0.27647 Eigenvalues --- 0.28579 0.28696 0.29383 0.30349 0.31608 Eigenvalues --- 0.32617 0.33217 0.33765 0.34065 0.34493 Eigenvalues --- 0.34567 0.34577 0.34701 0.34900 0.35225 Eigenvalues --- 0.35469 0.35483 0.35505 0.35566 0.35607 Eigenvalues --- 0.35647 0.35726 0.35941 0.36096 0.36268 Eigenvalues --- 0.36989 0.40050 0.40730 0.42144 0.42574 Eigenvalues --- 0.43049 0.44034 0.44765 0.45917 0.46429 Eigenvalues --- 0.46644 0.46706 0.47411 0.47531 0.47706 Eigenvalues --- 0.48008 0.49431 0.49620 0.50212 0.52526 Eigenvalues --- 0.52904 0.53828 0.55336 0.56737 0.61822 Eigenvalues --- 0.64416 0.65677 1.29698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.84696299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56102261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 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2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 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D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00001 -0.00001 0.10955 D50 1.19038 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94769 0.00000 0.00000 -0.00001 -0.00001 -1.94769 D52 -0.92829 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21682 D54 1.10989 0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D59 1.03373 -0.00000 0.00000 0.00000 0.00000 1.03373 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86274 0.00000 0.00000 0.00001 0.00001 1.86274 D64 -1.27691 0.00000 0.00000 0.00000 0.00000 -1.27690 D65 -2.26087 0.00000 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-0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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=-8.073976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744524 -1.571561 2.611232 2 9 0 -3.549525 -0.897124 1.751085 3 9 0 -6.947287 -0.978538 -1.464774 4 8 0 -0.786407 0.288430 -1.238357 5 7 0 -2.180525 2.002267 0.773469 6 7 0 1.563256 -1.046927 0.241379 7 7 0 -1.974220 2.736723 -0.338714 8 7 0 -3.798894 3.473439 0.762194 9 7 0 8.678221 0.816130 -1.719468 10 6 0 -1.504053 -0.188472 -0.127699 11 6 0 -0.870761 -1.550152 0.279604 12 6 0 -1.369840 0.828214 1.031399 13 6 0 -2.977505 -0.400401 -0.488764 14 6 0 -0.778387 -2.495470 -0.920762 15 6 0 0.492174 -1.365261 0.895460 16 6 0 -3.933657 -0.749688 0.462341 17 6 0 -3.426570 -0.254430 -1.801816 18 6 0 2.659917 -0.941218 1.072567 19 6 0 -5.271455 -0.949385 0.170840 20 6 0 -4.760801 -0.446799 -2.148053 21 6 0 -3.278506 2.444668 1.407077 22 6 0 2.403271 -1.186806 2.393788 23 6 0 -5.659414 -0.790790 -1.151145 24 6 0 3.963372 -0.574833 0.487434 25 6 0 -2.968122 3.607881 -0.299724 26 6 0 5.148935 -0.668249 1.227426 27 6 0 4.018623 -0.123015 -0.836889 28 6 0 6.363558 -0.309435 0.665040 29 6 0 5.229469 0.236736 -1.409394 30 6 0 6.405820 0.145869 -0.657932 31 6 0 7.664668 0.517232 -1.246625 32 1 0 -1.528606 -1.982800 1.041232 33 1 0 -0.322149 1.130803 1.103933 34 1 0 -1.694235 0.405400 1.982314 35 1 0 -0.109022 -2.071977 -1.670102 36 1 0 -1.764323 -2.646645 -1.366290 37 1 0 -0.385593 -3.463924 -0.603863 38 1 0 -1.010259 1.228967 -1.350741 39 1 0 -2.700455 0.008086 -2.562251 40 1 0 -5.980413 -1.215611 0.944464 41 1 0 -5.107669 -0.334459 -3.168008 42 1 0 -3.645491 1.993836 2.318683 43 1 0 3.080938 -1.154935 3.233788 44 1 0 -3.090120 4.364755 -1.060869 45 1 0 5.128744 -1.036613 2.247575 46 1 0 3.098613 -0.057368 -1.405966 47 1 0 7.280473 -0.384657 1.238660 48 1 0 5.271288 0.588924 -2.433999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430979 0.000000 3 F 8.725220 4.679013 0.000000 4 O 4.541217 4.239944 6.293880 0.000000 5 N 4.970466 3.352068 6.051194 2.988017 0.000000 6 N 2.561594 5.333121 8.680149 3.081187 4.857633 7 N 5.886855 4.478135 6.308928 2.866077 1.348681 8 N 7.036592 4.487975 5.889980 4.818876 2.187143 9 N 9.348774 12.825668 15.730296 9.491529 11.204197 10 C 3.804048 2.866352 5.660457 1.405707 2.463545 11 C 2.836564 3.125297 6.347737 2.385729 3.818254 12 C 3.567258 2.871545 6.372060 2.404901 1.449875 13 C 4.983482 2.364501 4.128681 2.416048 2.828644 14 C 3.955737 4.168055 6.375920 2.801969 5.006601 15 C 1.746457 4.157713 7.814463 2.987079 4.300982 16 C 5.213308 1.352832 3.584427 3.724949 3.277732 17 C 6.213522 3.612655 3.610177 2.753660 3.643817 18 C 2.536444 6.246558 9.936692 4.327765 5.673045 19 C 6.521857 2.337722 2.341901 4.861448 4.316162 20 C 7.363728 4.107707 2.351667 4.142936 4.603373 21 C 5.810754 3.370366 5.781507 4.225901 1.342661 22 C 1.716613 5.994394 10.117550 5.053993 5.814362 23 C 7.468300 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625241 11.091284 5.126790 6.668638 25 C 7.005999 4.983866 6.182745 4.081625 2.085677 26 C 4.704224 8.717213 12.396081 6.497969 7.814008 27 C 4.970668 8.035777 11.017139 4.839295 6.748297 28 C 6.078994 9.989699 13.496755 7.423096 8.851953 29 C 6.288887 9.399202 12.237375 6.018528 7.924014 30 C 6.759236 10.295634 13.424632 7.217017 8.900587 31 C 8.193565 11.693793 14.689934 8.454176 10.159426 32 H 2.793052 2.401394 6.053983 3.302404 4.046906 33 H 3.272998 3.866167 7.412155 2.532084 2.078995 34 H 3.201790 2.278626 6.433682 3.348216 2.061011 35 H 4.394175 4.992179 6.928177 2.493346 5.182820 36 H 4.823982 3.995722 5.445677 3.096345 5.134605 37 H 3.898082 4.705817 7.069239 3.826669 5.915917 38 H 5.159404 4.537561 6.335170 0.973319 2.545542 39 H 6.413119 4.488339 4.495939 2.344114 3.920984 40 H 6.937550 2.580948 2.606813 5.831342 4.982281 41 H 8.317343 5.190557 2.588443 4.773348 5.437251 42 H 5.663027 2.947716 5.835359 4.871889 2.129291 43 H 2.453565 6.799111 11.075780 6.086028 6.610907 44 H 7.964212 5.983770 6.602398 4.685618 3.126261 45 H 4.431682 8.693579 12.633901 6.992601 8.051907 46 H 4.896161 7.407422 10.088218 3.903979 6.071354 47 H 6.783165 10.854218 14.494496 8.465412 9.768536 48 H 7.114326 9.875728 12.356776 6.181870 8.234981 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611743 10.911905 12.996090 0.000000 10 C 3.206485 2.970244 4.412233 10.354789 0.000000 11 C 2.485786 4.469590 5.834666 10.038856 1.555997 12 C 3.569781 2.425880 3.601388 10.417818 1.547634 13 C 4.644310 3.297066 4.152857 11.783486 1.531778 14 C 2.988669 5.398578 6.898093 10.051471 2.545149 15 C 1.294750 4.942930 6.468698 8.866098 2.533103 16 C 5.509376 4.078743 4.235903 12.894632 2.562437 17 C 5.449868 3.632766 4.539800 12.152319 2.550115 18 C 1.380113 6.082285 7.829545 6.863215 4.398398 19 C 6.835771 4.971800 4.698883 14.187451 3.855052 20 C 6.786991 4.601473 4.976251 13.505036 3.841220 21 C 6.082167 2.198692 1.321003 12.465583 3.526705 22 C 2.314747 6.482521 7.927600 7.765670 4.756232 23 C 7.360142 5.165660 5.030512 14.438592 4.321718 24 C 2.458449 6.848644 8.758812 5.388413 5.515469 25 C 6.518698 1.322224 1.354964 12.060135 4.072516 26 C 3.738018 8.048973 9.870850 4.831504 6.806526 27 C 2.836388 6.658862 8.752435 4.834542 5.568409 28 C 4.875067 8.933372 10.844124 3.508624 7.908373 29 C 4.220658 7.699962 9.833788 3.510803 6.867595 30 C 5.067736 8.777215 10.827081 2.596135 7.934672 31 C 6.472092 9.932704 12.007821 1.157675 9.263663 32 H 3.327948 4.937279 5.916301 10.937770 2.141638 33 H 3.006869 2.718373 4.206244 9.438076 2.157384 34 H 3.968798 3.301610 3.915501 11.020877 2.200229 35 H 2.738795 5.326833 7.091041 9.249824 2.805834 36 H 4.026969 5.484580 6.791565 11.007374 2.764862 37 H 3.217814 6.406409 7.851354 10.085443 3.493748 38 H 3.786492 2.055906 4.156758 9.704280 1.936181 39 H 5.210818 3.594022 4.926173 11.438422 2.719753 40 H 7.578241 5.772095 5.174885 15.036624 4.716179 41 H 7.525475 5.220686 5.626674 13.909453 4.717079 42 H 6.379066 3.225955 2.153002 13.021810 3.915739 43 H 3.357013 7.311798 8.652324 7.729775 5.766783 44 H 7.255071 2.101720 2.149503 12.309360 4.911038 45 H 4.091165 8.448613 10.111858 5.636388 7.096145 46 H 2.459735 5.888940 8.046312 5.656262 4.778671 47 H 5.841210 9.893456 11.741563 3.485127 8.892318 48 H 4.856249 7.842234 10.040134 3.488463 7.199209 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880435 3.858199 2.488044 0.000000 16 C 3.171036 3.063782 1.393136 3.862183 4.489376 17 C 3.541661 3.664610 1.395375 3.579300 4.885263 18 C 3.669506 4.401309 5.874586 4.267434 2.215917 19 C 4.442843 4.372987 2.449217 4.875411 5.823868 20 C 4.716283 4.820082 2.436296 4.643589 6.140056 21 C 4.798648 2.529242 3.432089 6.006197 5.384732 22 C 3.914215 4.489184 6.154696 4.777216 2.434980 23 C 5.055182 5.077905 2.789944 5.175271 6.508505 24 C 4.935917 5.541442 7.011359 5.306236 3.583361 25 C 5.598200 3.471735 4.012748 6.513948 6.175294 26 C 6.157342 6.691207 8.309999 6.564038 4.720323 27 C 5.214340 5.781943 7.010274 5.352278 4.120686 28 C 7.350054 7.825209 9.412491 7.635502 5.970009 29 C 6.577118 7.061033 8.282990 6.618009 5.506425 30 C 7.530211 7.986258 9.400735 7.658889 6.298234 31 C 8.913865 9.322469 10.708513 8.970381 7.718613 32 H 1.095456 2.815511 2.635181 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178206 2.633803 34 H 2.720572 1.090066 2.898676 4.204959 3.016102 35 H 2.157290 4.159191 3.523906 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724488 38 H 3.225055 2.442231 2.695904 3.756338 3.746030 39 H 3.721831 3.918860 2.131423 3.557615 4.902523 40 H 5.163575 5.044023 3.425809 5.672582 6.474502 41 H 5.596010 5.740923 3.423491 5.335051 6.995182 42 H 4.941338 2.862580 3.749712 6.234434 5.516282 43 H 4.949679 5.347225 7.150626 5.826810 3.494813 44 H 6.458215 4.454668 4.800698 7.240610 7.035136 45 H 6.334879 6.869371 8.579254 6.860089 4.840869 46 H 4.563494 5.166437 6.154522 4.605529 3.714926 47 H 8.289799 8.737386 10.402420 8.606036 6.867341 48 H 7.047272 7.494719 8.532601 6.957150 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394946 4.195718 6.844048 4.125496 4.816298 22 C 6.639142 7.242890 1.368139 7.993702 8.514685 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743033 1.474997 9.247840 9.114460 25 C 4.527848 4.169400 7.365616 5.127908 4.803170 26 C 9.115122 9.104221 2.508726 10.477592 10.471188 27 C 8.082046 7.508612 2.482249 9.381042 8.882695 28 C 10.308614 10.096287 3.779178 11.663073 11.475353 29 C 9.404217 8.678839 3.761689 10.685196 10.040833 30 C 10.438477 9.906796 4.267104 11.757771 11.281185 31 C 11.791810 11.131903 5.705547 13.095932 12.495368 32 H 2.764045 3.830463 4.316202 3.979251 4.793529 33 H 4.121999 4.472100 3.631387 5.449172 5.724149 34 H 2.942712 4.213787 4.647543 4.232420 5.214404 35 H 4.574231 3.785095 4.058062 5.594639 4.950625 36 H 3.412967 2.945409 5.332017 4.188488 3.798599 37 H 4.592671 4.580773 4.295299 5.549299 5.534439 38 H 3.968450 2.870974 4.904316 5.021773 4.184550 39 H 3.353083 1.083707 6.545736 3.872542 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325052 4.699057 7.065799 3.989929 5.210791 43 H 7.553124 8.277432 2.212196 8.898672 9.537219 44 H 5.402707 4.690317 8.109736 5.874981 5.208089 45 H 9.241022 9.497514 2.735846 10.605874 10.838475 46 H 7.309084 6.540149 2.667728 8.563881 7.903970 47 H 11.246894 11.131137 4.656918 12.609918 12.508636 48 H 9.742262 8.761486 4.632127 10.968181 10.089465 21 22 23 24 25 21 C 0.000000 22 C 6.814968 0.000000 23 C 4.762500 8.816477 0.000000 24 C 7.899869 2.538230 9.763687 0.000000 25 C 2.088677 7.687385 5.226497 8.133900 0.000000 26 C 8.985783 3.027866 11.067656 1.400670 9.300758 27 C 8.054593 3.765406 9.706136 1.400365 7.938686 28 C 10.055103 4.409333 12.168897 2.421337 10.166434 29 C 9.230011 4.947530 10.940304 2.420661 8.932888 30 C 10.165378 5.206670 12.111583 2.792280 9.999232 31 C 11.424106 6.621076 13.388472 4.230740 11.113278 32 H 4.774774 4.233518 4.826072 5.696568 5.926726 33 H 3.249336 3.803018 6.104449 4.653489 3.886817 34 H 2.645643 4.415199 5.193465 5.933299 4.133566 35 H 6.317811 4.859048 5.719930 4.845698 6.504857 36 H 5.992143 5.799841 4.319978 6.366725 6.458001 37 H 6.879265 4.684970 5.937874 5.333974 7.534745 38 H 3.772060 5.613345 5.072858 5.600856 3.255318 39 H 4.693255 7.213744 3.374146 7.351664 4.260187 40 H 4.572959 8.508086 2.162195 9.974885 5.821338 41 H 5.656923 9.384790 2.140186 9.782833 5.324167 42 H 1.081181 6.834446 4.883619 8.236888 3.149607 43 H 7.532366 1.079745 9.785396 2.942392 8.471201 44 H 3.132568 8.540013 5.760995 8.749201 1.080316 45 H 9.138250 2.733522 11.313535 2.160886 9.675707 46 H 7.405474 4.024582 8.792376 2.144887 7.173779 47 H 10.932771 5.075910 13.164983 3.406416 11.105885 48 H 9.554927 5.889504 11.091869 3.405840 9.030897 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790925 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456698 1.438461 32 H 6.808250 6.144745 8.076381 7.523529 8.388892 33 H 5.760607 4.917433 6.853144 6.159272 7.024232 34 H 6.967894 6.392485 8.195988 7.711666 8.523446 35 H 6.165406 4.640059 7.103079 5.822165 6.956040 36 H 7.644250 6.331780 8.697775 7.564976 8.663206 37 H 6.465325 5.532910 7.557245 6.772938 7.691347 38 H 6.941329 5.232739 7.797643 6.318399 7.526707 39 H 8.742540 6.938305 9.626658 8.016548 9.304282 40 H 11.146393 10.215073 12.380341 11.546056 12.563442 41 H 11.163744 9.421679 12.094706 10.501210 11.793711 42 H 9.253079 8.554375 10.402916 9.785237 10.644438 43 H 2.922151 4.302850 4.253109 5.302082 5.281327 44 H 9.922170 8.409784 10.686386 9.293953 10.398761 45 H 1.084805 3.403079 2.134940 3.873627 3.386910 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348104 3.339760 0.000000 34 H 9.900889 2.572269 1.783362 0.000000 35 H 8.204486 3.061781 4.242463 4.689396 0.000000 36 H 9.946372 2.508469 4.738247 4.531340 1.778360 37 H 9.003858 2.491295 4.902256 4.834514 1.775070 38 H 8.704698 4.038027 2.551188 3.500763 3.436633 39 H 10.460682 4.280414 4.511956 4.671553 3.440656 40 H 13.928096 4.518465 6.127565 4.698525 6.484023 41 H 12.944098 5.765797 6.580097 6.222920 5.499924 42 H 11.950375 4.682597 3.642121 2.538439 6.704316 43 H 6.624261 5.171128 4.619727 5.177172 5.921566 44 H 11.423808 6.866484 4.775613 5.185166 7.119664 45 H 4.588549 6.831607 5.976441 6.978740 6.622263 46 H 4.604825 5.577386 4.406014 5.887783 3.797017 47 H 2.671638 8.955050 7.753362 9.040055 8.118656 48 H 2.672689 8.057888 6.640567 8.249606 6.050758 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948318 4.792834 0.000000 39 H 3.058473 4.609634 2.411445 0.000000 40 H 5.016259 6.225291 5.995528 4.955059 0.000000 41 H 4.446386 6.218231 4.747160 2.505785 4.295408 42 H 6.217064 6.996811 4.581937 5.353486 4.200106 43 H 6.845617 5.663554 6.590811 8.268687 9.346271 44 H 7.142180 8.295272 3.773992 4.624559 6.596638 45 H 7.947742 6.665617 7.467804 9.247820 11.186756 46 H 5.509454 4.938389 4.305873 5.913584 9.449591 47 H 9.680428 8.464357 8.834309 10.687380 13.290152 48 H 7.817207 7.195504 6.406320 7.993904 11.885753 41 42 43 44 45 41 H 0.000000 42 H 6.136994 0.000000 43 H 10.426383 7.483116 0.000000 44 H 5.531107 4.165461 9.327004 0.000000 45 H 11.601970 9.283097 2.275990 10.376430 0.000000 46 H 8.397895 7.972665 4.767839 7.614111 4.292868 47 H 13.148662 11.233894 4.712745 11.635890 2.464324 48 H 10.445772 10.201505 6.321589 9.276612 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189500409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000040 -0.000003006 -0.000001631 2 9 0.000000009 -0.000002345 -0.000000950 3 9 0.000000149 0.000001183 -0.000001135 4 8 0.000000038 0.000001344 0.000000515 5 7 -0.000000222 -0.000001171 0.000002337 6 7 0.000000106 -0.000000192 -0.000001094 7 7 -0.000000253 0.000000134 0.000003109 8 7 -0.000000138 -0.000001151 0.000004151 9 7 -0.000000028 0.000002627 0.000001216 10 6 0.000000036 -0.000000001 -0.000000176 11 6 0.000000041 -0.000000387 -0.000001761 12 6 0.000000031 -0.000001361 0.000001112 13 6 0.000000078 0.000000410 -0.000000434 14 6 0.000000204 0.000000996 -0.000002817 15 6 0.000000136 -0.000001041 -0.000001476 16 6 0.000000004 -0.000000846 -0.000000793 17 6 -0.000000002 0.000001821 -0.000000261 18 6 -0.000000037 -0.000001088 -0.000000976 19 6 0.000000047 -0.000000608 -0.000001087 20 6 0.000000094 0.000002133 -0.000000443 21 6 -0.000000242 -0.000001760 0.000002962 22 6 0.000000046 -0.000002655 -0.000001198 23 6 0.000000030 0.000000911 -0.000000984 24 6 0.000000018 -0.000000269 -0.000000475 25 6 -0.000000390 0.000000145 0.000004387 26 6 0.000000030 -0.000001064 -0.000000555 27 6 0.000000011 0.000001226 0.000000057 28 6 0.000000021 -0.000000272 -0.000000157 29 6 0.000000072 0.000001971 0.000000539 30 6 0.000000003 0.000001222 0.000000386 31 6 -0.000000093 0.000001965 0.000000970 32 1 0.000000099 -0.000001340 -0.000002212 33 1 -0.000000106 -0.000001314 0.000001445 34 1 -0.000000097 -0.000002494 0.000000565 35 1 0.000000180 0.000001929 -0.000002286 36 1 0.000000219 0.000001444 -0.000002983 37 1 0.000000268 0.000000657 -0.000003921 38 1 -0.000000126 0.000001494 0.000001526 39 1 0.000000051 0.000002753 0.000000082 40 1 0.000000057 -0.000001561 -0.000001412 41 1 0.000000079 0.000003293 -0.000000348 42 1 -0.000000189 -0.000002995 0.000002349 43 1 -0.000000000 -0.000003558 -0.000001157 44 1 -0.000000290 0.000000963 0.000005158 45 1 0.000000016 -0.000002230 -0.000000988 46 1 0.000000010 0.000001812 0.000000119 47 1 -0.000000014 -0.000000898 -0.000000195 48 1 0.000000002 0.000003173 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000064 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 61 DE= 3.77D-11 DEPred=-8.07D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00209 0.00294 0.00397 0.00613 0.00730 Eigenvalues --- 0.00900 0.01083 0.01298 0.01457 0.01510 Eigenvalues --- 0.01746 0.01833 0.01928 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02224 0.02238 0.02257 Eigenvalues --- 0.02272 0.02277 0.02281 0.02311 0.02483 Eigenvalues --- 0.02510 0.02770 0.02813 0.03722 0.04030 Eigenvalues --- 0.04759 0.04900 0.05201 0.05543 0.05651 Eigenvalues --- 0.05674 0.05791 0.05959 0.06764 0.06967 Eigenvalues --- 0.07579 0.08244 0.08302 0.09288 0.12672 Eigenvalues --- 0.14642 0.15605 0.15926 0.15966 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16026 0.16087 0.16148 0.16292 0.17148 Eigenvalues --- 0.17701 0.19526 0.21125 0.22024 0.22301 Eigenvalues --- 0.22635 0.22961 0.23468 0.24054 0.24111 Eigenvalues --- 0.24394 0.24695 0.24923 0.25010 0.25211 Eigenvalues --- 0.25435 0.25780 0.25977 0.26401 0.27691 Eigenvalues --- 0.28596 0.28718 0.29406 0.30410 0.31609 Eigenvalues --- 0.32542 0.33183 0.33786 0.34106 0.34493 Eigenvalues --- 0.34562 0.34577 0.34680 0.34893 0.35227 Eigenvalues --- 0.35468 0.35483 0.35510 0.35570 0.35603 Eigenvalues --- 0.35653 0.35730 0.35937 0.36097 0.36264 Eigenvalues --- 0.37062 0.40066 0.40741 0.42140 0.42570 Eigenvalues --- 0.43059 0.44064 0.44844 0.45896 0.46429 Eigenvalues --- 0.46663 0.46786 0.47451 0.47525 0.47706 Eigenvalues --- 0.47995 0.49560 0.49674 0.50319 0.52492 Eigenvalues --- 0.52892 0.53835 0.55367 0.56719 0.61794 Eigenvalues --- 0.64239 0.65705 1.29707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.46917643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08960128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 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2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00001 0.00001 3.12557 D5 -2.88202 0.00000 0.00000 -0.00001 -0.00001 -2.88203 D6 -0.80307 -0.00000 0.00000 -0.00001 -0.00001 -0.80308 D7 1.32072 -0.00000 0.00000 -0.00001 -0.00001 1.32071 D8 3.02902 0.00000 0.00000 0.00002 0.00002 3.02905 D9 0.01517 0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02212 0.00000 0.00000 0.00002 0.00002 -1.02210 D11 1.05275 0.00000 0.00000 0.00002 0.00002 1.05277 D12 3.12414 0.00000 0.00000 0.00002 0.00002 3.12416 D13 1.96259 0.00000 0.00000 0.00005 0.00005 1.96264 D14 -2.24573 0.00000 0.00000 0.00005 0.00005 -2.24568 D15 -0.17434 0.00000 0.00000 0.00005 0.00005 -0.17429 D16 -0.02116 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01886 -0.00000 0.00000 -0.00003 -0.00003 -3.01888 D19 0.12806 -0.00000 0.00000 -0.00003 -0.00003 0.12803 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D30 -0.90952 -0.00000 0.00000 0.00001 0.00001 -0.90952 D31 1.23910 0.00000 0.00000 0.00001 0.00001 1.23911 D32 -2.99363 -0.00000 0.00000 0.00001 0.00001 -2.99362 D33 -2.97549 0.00000 0.00000 0.00001 0.00001 -2.97548 D34 -0.82686 0.00000 0.00000 0.00001 0.00001 -0.82685 D35 1.22359 0.00000 0.00000 0.00001 0.00001 1.22360 D36 1.18433 0.00000 0.00000 0.00001 0.00001 1.18434 D37 -2.95023 0.00000 0.00000 0.00001 0.00001 -2.95022 D38 -0.89978 -0.00000 0.00000 0.00001 0.00001 -0.89977 D39 1.29235 0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78821 0.00000 0.00000 0.00000 0.00000 -0.78821 D41 -2.89798 0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 -0.00000 0.00000 0.00000 0.00000 1.25911 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83204 0.00000 0.00000 0.00000 0.00000 -0.83204 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.26081 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03556 0.00000 0.00000 0.00001 0.00001 -3.03556 D49 0.10955 0.00000 0.00000 0.00001 0.00001 0.10956 D50 1.19038 -0.00000 0.00000 0.00001 0.00001 1.19038 D51 -1.94769 -0.00000 0.00000 0.00001 0.00001 -1.94768 D52 -0.92829 0.00000 0.00000 0.00001 0.00001 -0.92828 D53 2.21682 0.00000 0.00000 0.00001 0.00001 2.21683 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03373 0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12371 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 D64 -1.27690 -0.00000 0.00000 0.00000 0.00000 -1.27690 D65 -2.26086 -0.00000 0.00000 -0.00000 -0.00000 -2.26086 D66 0.88268 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0.00000 0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 0.00000 -0.00001 -0.00001 -3.12532 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.95266 -0.00000 0.00000 -0.00006 -0.00006 -2.95273 D90 0.18929 -0.00000 0.00000 -0.00006 -0.00006 0.18922 D91 0.19870 -0.00000 0.00000 -0.00007 -0.00007 0.19864 D92 -2.94253 -0.00000 0.00000 -0.00007 -0.00007 -2.94260 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02370 -0.00000 0.00000 -0.00001 -0.00001 0.02369 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11825 -0.00000 0.00000 -0.00001 -0.00001 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.247275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571583 2.611216 2 9 0 -3.549521 -0.897120 1.751080 3 9 0 -6.947294 -0.978534 -1.464769 4 8 0 -0.786411 0.288430 -1.238371 5 7 0 -2.180520 2.002259 0.773473 6 7 0 1.563254 -1.046932 0.241370 7 7 0 -1.974240 2.736709 -0.338719 8 7 0 -3.798854 3.473470 0.762259 9 7 0 8.678221 0.816138 -1.719453 10 6 0 -1.504054 -0.188476 -0.127712 11 6 0 -0.870763 -1.550158 0.279583 12 6 0 -1.369833 0.828204 1.031390 13 6 0 -2.977508 -0.400401 -0.488772 14 6 0 -0.778387 -2.495470 -0.920789 15 6 0 0.492170 -1.365273 0.895445 16 6 0 -3.933657 -0.749684 0.462337 17 6 0 -3.426577 -0.254433 -1.801823 18 6 0 2.659911 -0.941225 1.072562 19 6 0 -5.271456 -0.949379 0.170841 20 6 0 -4.760809 -0.446800 -2.148056 21 6 0 -3.278465 2.444687 1.407124 22 6 0 2.403261 -1.186822 2.393780 23 6 0 -5.659419 -0.790787 -1.151144 24 6 0 3.963367 -0.574834 0.487434 25 6 0 -2.968121 3.607890 -0.299691 26 6 0 5.148919 -0.668178 1.227454 27 6 0 4.018631 -0.123083 -0.836911 28 6 0 6.363543 -0.309362 0.665071 29 6 0 5.229478 0.236669 -1.409412 30 6 0 6.405818 0.145872 -0.657925 31 6 0 7.664667 0.517239 -1.246614 32 1 0 -1.528611 -1.982810 1.041207 33 1 0 -0.322141 1.130792 1.103920 34 1 0 -1.694222 0.405385 1.982304 35 1 0 -0.109021 -2.071971 -1.670124 36 1 0 -1.764322 -2.646641 -1.366320 37 1 0 -0.385594 -3.463926 -0.603895 38 1 0 -1.010273 1.228964 -1.350756 39 1 0 -2.700463 0.008080 -2.562261 40 1 0 -5.980413 -1.215602 0.944467 41 1 0 -5.107680 -0.334462 -3.168010 42 1 0 -3.645426 1.993865 2.318744 43 1 0 3.080924 -1.154960 3.233784 44 1 0 -3.090131 4.364765 -1.060833 45 1 0 5.128720 -1.036483 2.247623 46 1 0 3.098631 -0.057489 -1.406008 47 1 0 7.280449 -0.384528 1.238713 48 1 0 5.271307 0.588804 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541222 4.239943 6.293880 0.000000 5 N 4.970459 3.352055 6.051197 2.988020 0.000000 6 N 2.561594 5.333117 8.680150 3.081193 4.857627 7 N 5.886860 4.478112 6.308905 2.866075 1.348681 8 N 7.036575 4.487982 5.890048 4.818902 2.187143 9 N 9.348776 12.825660 15.730303 9.491532 11.204188 10 C 3.804047 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347735 2.385729 3.818253 12 C 3.567253 2.871540 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955737 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157709 7.814460 2.987084 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213517 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246549 9.936691 4.327770 5.673034 19 C 6.521846 2.337722 2.341901 4.861448 4.316158 20 C 7.363721 4.107708 2.351667 4.142937 4.603380 21 C 5.810733 3.370378 5.781567 4.225922 1.342661 22 C 1.716613 5.994381 10.117542 5.053998 5.814351 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625232 11.091285 5.126795 6.668626 25 C 7.005996 4.983854 6.182759 4.081641 2.085677 26 C 4.704224 8.717194 12.396078 6.497964 7.813963 27 C 4.970671 8.035780 11.017146 4.839313 6.748325 28 C 6.078994 9.989681 13.496754 7.423092 8.851913 29 C 6.288890 9.399203 12.237384 6.018543 7.924038 30 C 6.759238 10.295626 13.424637 7.217022 8.900577 31 C 8.193567 11.693785 14.689940 8.454179 10.159417 32 H 2.793051 2.401400 6.053975 3.302403 4.046905 33 H 3.272999 3.866164 7.412157 2.532083 2.078995 34 H 3.201775 2.278622 6.433685 3.348216 2.061010 35 H 4.394176 4.992189 6.928185 2.493343 5.182820 36 H 4.823982 3.995740 5.445683 3.096340 5.134608 37 H 3.898082 4.705830 7.069242 3.826668 5.915917 38 H 5.159415 4.537554 6.335161 0.973319 2.545547 39 H 6.413116 4.488340 4.495939 2.344115 3.920996 40 H 6.937537 2.580947 2.606814 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773349 5.437262 42 H 5.662997 2.947750 5.835448 4.871913 2.129291 43 H 2.453564 6.799096 11.075770 6.086035 6.610897 44 H 7.964212 5.983755 6.602402 4.685633 3.126261 45 H 4.431681 8.693553 12.633896 6.992591 8.051836 46 H 4.896166 7.407436 10.088230 3.904013 6.071420 47 H 6.783164 10.854194 14.494493 8.465403 9.768477 48 H 7.114330 9.875736 12.356789 6.181892 8.235028 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911918 12.996066 0.000000 10 C 3.206485 2.970237 4.412256 10.354787 0.000000 11 C 2.485787 4.469585 5.834683 10.038855 1.555997 12 C 3.569771 2.425880 3.601389 10.417805 1.547634 13 C 4.644311 3.297048 4.152898 11.783487 1.531778 14 C 2.988671 5.398571 6.898124 10.051470 2.545149 15 C 1.294749 4.942934 6.468698 8.866098 2.533103 16 C 5.509375 4.078718 4.235935 12.894630 2.562437 17 C 5.449871 3.632752 4.539864 12.152326 2.550116 18 C 1.380113 6.082291 7.829525 6.863216 4.398397 19 C 6.835770 4.971774 4.698927 14.187451 3.855052 20 C 6.786993 4.601456 4.976324 13.505045 3.841220 21 C 6.082156 2.198692 1.321003 12.465552 3.526727 22 C 2.314747 6.482527 7.927573 7.765673 4.756231 23 C 7.360143 5.165637 5.030576 14.438598 4.321718 24 C 2.458449 6.848651 8.758788 5.388414 5.515467 25 C 6.518701 1.322225 1.354963 12.060136 4.072525 26 C 3.738023 8.048947 9.870780 4.831503 6.806515 27 C 2.836382 6.658912 8.752464 4.834542 5.568419 28 C 4.875070 8.933351 10.844057 3.508624 7.908363 29 C 4.220654 7.700009 9.833810 3.510803 6.867602 30 C 5.067735 8.777226 10.827057 2.596135 7.934670 31 C 6.472092 9.932716 12.007797 1.157674 9.263661 32 H 3.327948 4.937271 5.916317 10.937769 2.141638 33 H 3.006856 2.718383 4.206234 9.438059 2.157383 34 H 3.968781 3.301610 3.915499 11.020858 2.200228 35 H 2.738798 5.326827 7.091070 9.249823 2.805834 36 H 4.026971 5.484568 6.791607 11.007373 2.764862 37 H 3.217816 6.406402 7.851381 10.085443 3.493748 38 H 3.786503 2.055905 4.156781 9.704292 1.936180 39 H 5.210823 3.594017 4.926238 11.438432 2.719753 40 H 7.578239 5.772067 5.174920 15.036622 4.716179 41 H 7.525479 5.220673 5.626756 13.909467 4.717080 42 H 6.379049 3.225955 2.153001 13.021765 3.915767 43 H 3.357013 7.311809 8.652291 7.729781 5.766782 44 H 7.255080 2.101720 2.149503 12.309373 4.911044 45 H 4.091175 8.448561 10.111754 5.636387 7.096128 46 H 2.459722 5.889030 8.046388 5.656262 4.778693 47 H 5.841215 9.893416 11.741470 3.485127 8.892303 48 H 4.856242 7.842308 10.040190 3.488463 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171037 3.063780 1.393136 3.862193 4.489374 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401296 5.874585 4.267437 2.215917 19 C 4.442844 4.372987 2.449217 4.875420 5.823865 20 C 4.716279 4.820086 2.436296 4.643588 6.140055 21 C 4.798663 2.529243 3.432131 6.006223 5.384728 22 C 3.914215 4.489173 6.154692 4.777218 2.434979 23 C 5.055180 5.077907 2.789943 5.175276 6.508502 24 C 4.935917 5.541428 7.011359 5.306239 3.583361 25 C 5.598208 3.471736 4.012759 6.513961 6.175298 26 C 6.157348 6.691168 8.309991 6.564062 4.720327 27 C 5.214334 5.781958 7.010283 5.352255 4.120682 28 C 7.350059 7.825174 9.412485 7.635521 5.970012 29 C 6.577112 7.061043 8.282998 6.617989 5.506421 30 C 7.530211 7.986245 9.400736 7.658889 6.298234 31 C 8.913864 9.322456 10.708514 8.970381 7.718613 32 H 1.095456 2.815512 2.635177 2.162195 2.118055 33 H 2.857973 1.092922 3.454301 4.178203 2.633800 34 H 2.720569 1.090066 2.898678 4.204957 3.016091 35 H 2.157289 4.159187 3.523912 1.090369 2.728185 36 H 2.170188 4.240187 2.699537 1.092437 3.442272 37 H 2.162968 4.697368 4.014530 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746040 39 H 3.721825 3.918865 2.131423 3.557607 4.902522 40 H 5.163576 5.044021 3.425809 5.672593 6.474498 41 H 5.596005 5.740928 3.423491 5.335047 6.995180 42 H 4.941359 2.862581 3.749769 6.234469 5.516274 43 H 4.949679 5.347216 7.150621 5.826811 3.494812 44 H 6.458222 4.454670 4.800703 7.240621 7.035143 45 H 6.334892 6.869314 8.579242 6.860131 4.840877 46 H 4.563482 5.166481 6.154541 4.605481 3.714919 47 H 8.289806 8.737338 10.402410 8.606066 6.867345 48 H 7.047263 7.494746 8.532615 6.957115 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394982 4.195774 6.844022 4.125541 4.816362 22 C 6.639133 7.242889 1.368139 7.993693 8.514682 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247837 9.114464 25 C 4.527847 4.169427 7.365614 5.127909 4.803196 26 C 9.115111 9.104221 2.508727 10.477583 10.471189 27 C 8.082052 7.508624 2.482250 9.381048 8.882706 28 C 10.308604 10.096287 3.779178 11.663065 11.475355 29 C 9.404222 8.678851 3.761690 10.685202 10.040845 30 C 10.438475 9.906802 4.267105 11.757770 11.281193 31 C 11.791808 11.131910 5.705548 13.095932 12.495376 32 H 2.764044 3.830454 4.316202 3.979247 4.793519 33 H 4.121998 4.472103 3.631373 5.449171 5.724152 34 H 2.942712 4.213790 4.647522 4.232421 5.214408 35 H 4.574241 3.785098 4.058066 5.594650 4.950629 36 H 3.412982 2.945405 5.332019 4.188502 3.798597 37 H 4.592681 4.580769 4.295303 5.549308 5.534436 38 H 3.968442 2.870967 4.904328 5.021765 4.184542 39 H 3.353083 1.083707 6.545741 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325113 4.699128 7.065762 3.990005 5.210875 43 H 7.553113 8.277430 2.212197 8.898660 9.537215 44 H 5.402700 4.690336 8.109740 5.874974 5.208107 45 H 9.241006 9.497511 2.735848 10.605861 10.838474 46 H 7.309099 6.540167 2.667729 8.563894 7.903986 47 H 11.246878 11.131136 4.656919 12.609906 12.508636 48 H 9.742273 8.761502 4.632127 10.968192 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762559 8.816470 0.000000 24 C 7.899840 2.538231 9.763687 0.000000 25 C 2.088677 7.687379 5.226511 8.133897 0.000000 26 C 8.985712 3.027862 11.067653 1.400670 9.300713 27 C 8.054610 3.765412 9.706144 1.400365 7.938732 28 C 10.055036 4.409332 12.168895 2.421337 10.166395 29 C 9.230023 4.947536 10.940313 2.420661 8.932930 30 C 10.165349 5.206673 12.111587 2.792280 9.999231 31 C 11.424076 6.621079 13.388477 4.230740 11.113279 32 H 4.774790 4.233517 4.826064 5.696568 5.926730 33 H 3.249324 3.803011 6.104450 4.653471 3.886817 34 H 2.645640 4.415179 5.193468 5.933278 4.133565 35 H 6.317834 4.859050 5.719938 4.845701 6.504872 36 H 5.992181 5.799843 4.319985 6.366727 6.458017 37 H 6.879288 4.684973 5.937877 5.333977 7.534757 38 H 3.772079 5.613358 5.072849 5.600868 3.255333 39 H 4.693309 7.213746 3.374146 7.351671 4.260222 40 H 4.572996 8.508074 2.162196 9.974880 5.821332 41 H 5.656991 9.384788 2.140186 9.782839 5.324200 42 H 1.081181 6.834399 4.883705 8.236847 3.149606 43 H 7.532329 1.079745 9.785388 2.942395 8.471194 44 H 3.132567 8.540013 5.760999 8.749206 1.080316 45 H 9.138148 2.733513 11.313529 2.160887 9.675632 46 H 7.405535 4.024590 8.792390 2.144887 7.173871 47 H 10.932679 5.075906 13.164978 3.406416 11.105821 48 H 9.554967 5.889511 11.091882 3.405840 9.030973 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808257 6.144739 8.076386 7.523523 8.388892 33 H 5.760560 4.917452 6.853102 6.159283 7.024215 34 H 6.967849 6.392492 8.195947 7.711669 8.523427 35 H 6.165430 4.640034 7.103098 5.822144 6.956041 36 H 7.644272 6.331759 8.697793 7.564958 8.663207 37 H 6.465360 5.532876 7.557274 6.772909 7.691348 38 H 6.941323 5.232776 7.797638 6.318432 7.526720 39 H 8.742543 6.938318 9.626663 8.016563 9.304291 40 H 11.146380 10.215077 12.380330 11.546060 12.563439 41 H 11.163749 9.421691 12.094713 10.501223 11.793722 42 H 9.252994 8.554379 10.402834 9.785234 10.644395 43 H 2.922143 4.302862 4.253106 5.302093 5.281333 44 H 9.922133 8.409841 10.686354 9.294008 10.398771 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874592 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348087 3.339764 0.000000 34 H 9.900870 2.572269 1.783362 0.000000 35 H 8.204486 3.061781 4.242455 4.689391 0.000000 36 H 9.946372 2.508469 4.738245 4.531342 1.778361 37 H 9.003858 2.491296 4.902253 4.834512 1.775070 38 H 8.704710 4.038026 2.551195 3.500766 3.436630 39 H 10.460692 4.280404 4.511959 4.671557 3.440653 40 H 13.928093 4.518463 6.127563 4.698525 6.484034 41 H 12.944111 5.765786 6.580101 6.222925 5.499926 42 H 11.950331 4.682622 3.642103 2.538436 6.704345 43 H 6.624267 5.171126 4.619723 5.177152 5.921568 44 H 11.423820 6.866486 4.775616 5.185165 7.119679 45 H 4.588548 6.831621 5.976372 6.978676 6.622304 46 H 4.604824 5.577373 4.406068 5.887814 3.796962 47 H 2.671639 8.955058 7.753305 9.040001 8.118686 48 H 2.672689 8.057878 6.640598 8.249624 6.050720 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058460 4.609624 2.411440 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747153 2.505785 4.295409 42 H 6.217116 6.996842 4.581957 5.353550 4.200176 43 H 6.845618 5.663555 6.590826 8.268690 9.346255 44 H 7.142192 8.295282 3.774005 4.624590 6.596625 45 H 7.947782 6.665681 7.467786 9.247822 11.186740 46 H 5.509410 4.938321 4.305938 5.913603 9.449603 47 H 9.680457 8.464402 8.834295 10.687382 13.290136 48 H 7.817173 7.195454 6.406367 7.993922 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137080 0.000000 43 H 10.426381 7.483060 0.000000 44 H 5.531133 4.165460 9.327005 0.000000 45 H 11.601974 9.282980 2.275966 10.376362 0.000000 46 H 8.397910 7.972712 4.767854 7.614214 4.292868 47 H 13.148667 11.233787 4.712736 11.635834 2.464322 48 H 10.445789 10.201531 6.321603 9.276703 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891416 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182154207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000003034 -0.000001668 2 9 -0.000000017 -0.000002316 -0.000001089 3 9 0.000000096 0.000001192 -0.000001138 4 8 -0.000000032 0.000001404 0.000000459 5 7 0.000000215 -0.000001050 0.000002617 6 7 0.000000232 -0.000000195 -0.000001273 7 7 -0.000000294 0.000000387 0.000003321 8 7 -0.000000445 -0.000001237 0.000003953 9 7 0.000000094 0.000002680 0.000001146 10 6 -0.000000050 0.000000032 -0.000000154 11 6 0.000000175 -0.000000557 -0.000001691 12 6 -0.000000310 -0.000001361 0.000001009 13 6 0.000000163 0.000000353 -0.000000290 14 6 0.000000250 0.000001092 -0.000002712 15 6 -0.000000194 -0.000001019 -0.000001400 16 6 -0.000000109 -0.000000885 -0.000000841 17 6 0.000000084 0.000001816 -0.000000142 18 6 0.000000124 -0.000001096 -0.000000899 19 6 0.000000210 -0.000000582 -0.000000988 20 6 0.000000005 0.000002121 -0.000000453 21 6 -0.000000396 -0.000001883 0.000002977 22 6 -0.000000051 -0.000002541 -0.000001256 23 6 0.000000061 0.000000877 -0.000000984 24 6 -0.000000048 -0.000000267 -0.000000555 25 6 -0.000000174 0.000000156 0.000004148 26 6 -0.000000147 -0.000001137 -0.000000497 27 6 0.000000014 0.000001159 0.000000341 28 6 0.000000288 -0.000000219 -0.000000269 29 6 0.000000007 0.000002073 0.000000384 30 6 -0.000000072 0.000001173 0.000000527 31 6 -0.000000127 0.000001908 0.000001017 32 1 0.000000130 -0.000001379 -0.000002267 33 1 -0.000000133 -0.000001352 0.000001385 34 1 -0.000000000 -0.000002415 0.000000550 35 1 0.000000155 0.000001897 -0.000002308 36 1 0.000000183 0.000001461 -0.000003020 37 1 0.000000247 0.000000639 -0.000003905 38 1 -0.000000060 0.000001433 0.000001529 39 1 0.000000031 0.000002759 0.000000033 40 1 0.000000037 -0.000001548 -0.000001470 41 1 0.000000083 0.000003297 -0.000000359 42 1 -0.000000119 -0.000003063 0.000002457 43 1 -0.000000023 -0.000003570 -0.000001176 44 1 -0.000000269 0.000000963 0.000005149 45 1 0.000000007 -0.000002279 -0.000001043 46 1 -0.000000007 0.000001846 0.000000116 47 1 -0.000000043 -0.000000916 -0.000000245 48 1 0.000000026 0.000003181 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000052 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 62 DE= 1.50D-11 DEPred=-4.25D-11 R=-3.53D-01 Trust test=-3.53D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00245 0.00290 0.00387 0.00601 0.00731 Eigenvalues --- 0.00889 0.01081 0.01301 0.01457 0.01509 Eigenvalues --- 0.01734 0.01832 0.01927 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02272 0.02277 0.02281 0.02310 0.02480 Eigenvalues --- 0.02509 0.02756 0.02808 0.03727 0.04027 Eigenvalues --- 0.04764 0.04900 0.05208 0.05545 0.05650 Eigenvalues --- 0.05668 0.05794 0.05955 0.06711 0.06917 Eigenvalues --- 0.07569 0.08263 0.08289 0.09281 0.12660 Eigenvalues --- 0.14648 0.15583 0.15928 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16036 0.16088 0.16153 0.16306 0.17148 Eigenvalues --- 0.17695 0.19530 0.21104 0.22026 0.22294 Eigenvalues --- 0.22632 0.22937 0.23462 0.24056 0.24105 Eigenvalues --- 0.24401 0.24718 0.24923 0.25012 0.25207 Eigenvalues --- 0.25440 0.25814 0.25958 0.26396 0.27672 Eigenvalues --- 0.28603 0.28683 0.29394 0.30418 0.31611 Eigenvalues --- 0.32587 0.33262 0.33755 0.34089 0.34493 Eigenvalues --- 0.34566 0.34576 0.34678 0.34900 0.35228 Eigenvalues --- 0.35468 0.35482 0.35516 0.35575 0.35604 Eigenvalues --- 0.35655 0.35734 0.35940 0.36100 0.36267 Eigenvalues --- 0.37048 0.40062 0.40745 0.42142 0.42578 Eigenvalues --- 0.43047 0.44051 0.44783 0.45906 0.46433 Eigenvalues --- 0.46658 0.46759 0.47437 0.47521 0.47706 Eigenvalues --- 0.47993 0.49613 0.49778 0.50254 0.52502 Eigenvalues --- 0.52903 0.53830 0.55386 0.56748 0.61782 Eigenvalues --- 0.64453 0.65860 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.27317159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44897609D-03 Quartic linear search produced a step of -0.69498. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.036853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571554 2.611228 2 9 0 -3.549524 -0.897119 1.751083 3 9 0 -6.947289 -0.978534 -1.464774 4 8 0 -0.786407 0.288430 -1.238362 5 7 0 -2.180523 2.002263 0.773473 6 7 0 1.563257 -1.046934 0.241374 7 7 0 -1.974232 2.736716 -0.338715 8 7 0 -3.798885 3.473444 0.762222 9 7 0 8.678223 0.816128 -1.719463 10 6 0 -1.504053 -0.188474 -0.127704 11 6 0 -0.870761 -1.550155 0.279596 12 6 0 -1.369835 0.828210 1.031395 13 6 0 -2.977505 -0.400401 -0.488768 14 6 0 -0.778386 -2.495471 -0.920773 15 6 0 0.492173 -1.365265 0.895454 16 6 0 -3.933657 -0.749684 0.462339 17 6 0 -3.426571 -0.254432 -1.801819 18 6 0 2.659914 -0.941218 1.072565 19 6 0 -5.271455 -0.949379 0.170839 20 6 0 -4.760802 -0.446799 -2.148056 21 6 0 -3.278492 2.444671 1.407098 22 6 0 2.403265 -1.186798 2.393786 23 6 0 -5.659415 -0.790787 -1.151146 24 6 0 3.963371 -0.574834 0.487433 25 6 0 -2.968130 3.607879 -0.299710 26 6 0 5.148930 -0.668231 1.227434 27 6 0 4.018626 -0.123035 -0.836895 28 6 0 6.363554 -0.309417 0.665049 29 6 0 5.229473 0.236715 -1.409399 30 6 0 6.405820 0.145867 -0.657929 31 6 0 7.664669 0.517231 -1.246620 32 1 0 -1.528608 -1.982804 1.041223 33 1 0 -0.322144 1.130800 1.103925 34 1 0 -1.694225 0.405394 1.982311 35 1 0 -0.109021 -2.071975 -1.670110 36 1 0 -1.764322 -2.646644 -1.366301 37 1 0 -0.385592 -3.463925 -0.603876 38 1 0 -1.010266 1.228965 -1.350748 39 1 0 -2.700456 0.008081 -2.562255 40 1 0 -5.980414 -1.215603 0.944463 41 1 0 -5.107670 -0.334461 -3.168010 42 1 0 -3.645464 1.993842 2.318710 43 1 0 3.080929 -1.154921 3.233789 44 1 0 -3.090136 4.364752 -1.060855 45 1 0 5.128736 -1.036579 2.247588 46 1 0 3.098620 -0.057403 -1.405979 47 1 0 7.280466 -0.384623 1.238676 48 1 0 5.271296 0.588888 -2.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541213 4.239943 6.293879 0.000000 5 N 4.970451 3.352059 6.051194 2.988020 0.000000 6 N 2.561595 5.333122 8.680150 3.081191 4.857635 7 N 5.886847 4.478120 6.308913 2.866077 1.348681 8 N 7.036572 4.487967 5.889997 4.818887 2.187143 9 N 9.348774 12.825666 15.730299 9.491530 11.204196 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567244 2.871543 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168062 6.375923 2.801969 5.006602 15 C 1.746458 4.157713 7.814462 2.987079 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277727 17 C 6.213516 3.612655 3.610177 2.753661 3.643821 18 C 2.536444 6.246556 9.936691 4.327765 5.673039 19 C 6.521851 2.337722 2.341901 4.861448 4.316158 20 C 7.363722 4.107707 2.351667 4.142936 4.603376 21 C 5.810732 3.370363 5.781526 4.225910 1.342661 22 C 1.716613 5.994388 10.117545 5.053989 5.814348 23 C 7.468294 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625239 11.091284 5.126791 6.668634 25 C 7.005986 4.983852 6.182739 4.081632 2.085677 26 C 4.704224 8.717208 12.396079 6.497967 7.813994 27 C 4.970669 8.035779 11.017141 4.839300 6.748306 28 C 6.078994 9.989694 13.496755 7.423095 8.851942 29 C 6.288887 9.399203 12.237378 6.018533 7.924023 30 C 6.759236 10.295633 13.424634 7.217019 8.900585 31 C 8.193565 11.693791 14.689936 8.454177 10.159425 32 H 2.793053 2.401399 6.053981 3.302404 4.046905 33 H 3.272988 3.866168 7.412155 2.532081 2.078995 34 H 3.201770 2.278628 6.433687 3.348216 2.061011 35 H 4.394179 4.992185 6.928180 2.493345 5.182821 36 H 4.823986 3.995731 5.445680 3.096344 5.134607 37 H 3.898091 4.705825 7.069242 3.826669 5.915917 38 H 5.159402 4.537557 6.335163 0.973319 2.545546 39 H 6.413114 4.488340 4.495939 2.344114 3.920991 40 H 6.937544 2.580948 2.606813 5.831342 4.982275 41 H 8.317338 5.190557 2.588443 4.773348 5.437256 42 H 5.662999 2.947722 5.835394 4.871899 2.129291 43 H 2.453565 6.799102 11.075773 6.086023 6.610888 44 H 7.964201 5.983755 6.602385 4.685624 3.126261 45 H 4.431681 8.693571 12.633898 6.992597 8.051885 46 H 4.896162 7.407427 10.088221 3.903989 6.071374 47 H 6.783164 10.854211 14.494495 8.465410 9.768519 48 H 7.114327 9.875732 12.356781 6.181878 8.234997 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611743 10.911917 12.996088 0.000000 10 C 3.206487 2.970241 4.412240 10.354789 0.000000 11 C 2.485786 4.469588 5.834671 10.038856 1.555997 12 C 3.569780 2.425880 3.601388 10.417814 1.547634 13 C 4.644312 3.297055 4.152868 11.783486 1.531777 14 C 2.988668 5.398575 6.898103 10.051470 2.545149 15 C 1.294750 4.942932 6.468696 8.866098 2.533102 16 C 5.509378 4.078728 4.235907 12.894632 2.562437 17 C 5.449869 3.632758 4.539822 12.152321 2.550115 18 C 1.380113 6.082288 7.829537 6.863215 4.398396 19 C 6.835772 4.971783 4.698889 14.187451 3.855052 20 C 6.786992 4.601462 4.976274 13.505039 3.841220 21 C 6.082166 2.198692 1.321003 12.465575 3.526712 22 C 2.314747 6.482516 7.927580 7.765670 4.756227 23 C 7.360143 5.165645 5.030528 14.438595 4.321718 24 C 2.458449 6.848651 8.758805 5.388413 5.515468 25 C 6.518705 1.322225 1.354964 12.060145 4.072518 26 C 3.738019 8.048971 9.870830 4.831504 6.806522 27 C 2.836388 6.658883 8.752446 4.834542 5.568413 28 C 4.875068 8.933373 10.844106 3.508624 7.908370 29 C 4.220658 7.699983 9.833799 3.510803 6.867598 30 C 5.067736 8.777225 10.827077 2.596135 7.934672 31 C 6.472092 9.932715 12.007819 1.157675 9.263663 32 H 3.327948 4.937275 5.916303 10.937769 2.141638 33 H 3.006868 2.718377 4.206242 9.438069 2.157383 34 H 3.968792 3.301610 3.915500 11.020867 2.200229 35 H 2.738794 5.326832 7.091051 9.249824 2.805834 36 H 4.026968 5.484575 6.791578 11.007373 2.764862 37 H 3.217811 6.406406 7.851362 10.085442 3.493748 38 H 3.786500 2.055907 4.156768 9.704288 1.936180 39 H 5.210819 3.594020 4.926199 11.438425 2.719753 40 H 7.578242 5.772076 5.174886 15.036624 4.716179 41 H 7.525476 5.220677 5.626703 13.909457 4.717079 42 H 6.379061 3.225955 2.153001 13.021794 3.915749 43 H 3.357013 7.311790 8.652297 7.729776 5.766776 44 H 7.255082 2.101720 2.149503 12.309377 4.911038 45 H 4.091167 8.448602 10.111827 5.636388 7.096139 46 H 2.459733 5.888971 8.046337 5.656262 4.778678 47 H 5.841211 9.893451 11.741538 3.485127 8.892313 48 H 4.856248 7.842264 10.040156 3.488462 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862188 4.489376 17 C 3.541659 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401301 5.874584 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875416 5.823868 20 C 4.716281 4.820085 2.436296 4.643588 6.140055 21 C 4.798652 2.529242 3.432103 6.006205 5.384728 22 C 3.914215 4.489171 6.154691 4.777220 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541436 7.011359 5.306237 3.583361 25 C 5.598202 3.471735 4.012747 6.513952 6.175295 26 C 6.157343 6.691193 8.309996 6.564044 4.720324 27 C 5.214339 5.781946 7.010277 5.352272 4.120685 28 C 7.350055 7.825197 9.412489 7.635507 5.970010 29 C 6.577117 7.061035 8.282993 6.618003 5.506424 30 C 7.530211 7.986253 9.400735 7.658889 6.298234 31 C 8.913865 9.322464 10.708514 8.970381 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240187 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442232 2.695899 3.756337 3.746034 39 H 3.721827 3.918863 2.131424 3.557610 4.902521 40 H 5.163577 5.044023 3.425809 5.672588 6.474502 41 H 5.596007 5.740925 3.423491 5.335048 6.995180 42 H 4.941344 2.862580 3.749733 6.234446 5.516276 43 H 4.949679 5.347209 7.150619 5.826815 3.494812 44 H 6.458216 4.454669 4.800693 7.240612 7.035139 45 H 6.334881 6.869352 8.579249 6.860100 4.840870 46 H 4.563491 5.166449 6.154528 4.605516 3.714925 47 H 8.289801 8.737370 10.402417 8.606044 6.867342 48 H 7.047270 7.494727 8.532607 6.957141 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766022 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394954 4.195739 6.844036 4.125508 4.816322 22 C 6.639137 7.242886 1.368139 7.993697 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114460 25 C 4.527838 4.169406 7.365616 5.127897 4.803173 26 C 9.115119 9.104220 2.508726 10.477589 10.471187 27 C 8.082048 7.508615 2.482249 9.381044 8.882698 28 C 10.308611 10.096286 3.779178 11.663071 11.475353 29 C 9.404219 8.678843 3.761689 10.685199 10.040837 30 C 10.438477 9.906798 4.267104 11.757771 11.281188 31 C 11.791810 11.131905 5.705547 13.095933 12.495371 32 H 2.764046 3.830459 4.316202 3.979251 4.793526 33 H 4.121999 4.472100 3.631379 5.449172 5.724149 34 H 2.942716 4.213791 4.647530 4.232425 5.214409 35 H 4.574236 3.785095 4.058064 5.594644 4.950626 36 H 3.412974 2.945407 5.332018 4.188495 3.798598 37 H 4.592677 4.580771 4.295301 5.549305 5.534438 38 H 3.968444 2.870969 4.904320 5.021767 4.184544 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325072 4.699086 7.065781 3.989956 5.210826 43 H 7.553116 8.277426 2.212196 8.898664 9.537213 44 H 5.402694 4.690318 8.109740 5.874965 5.208086 45 H 9.241017 9.497512 2.735846 10.605870 10.838473 46 H 7.309089 6.540154 2.667728 8.563885 7.903975 47 H 11.246889 11.131136 4.656919 12.609915 12.508635 48 H 9.742267 8.761492 4.632127 10.968186 10.089470 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762519 8.816472 0.000000 24 C 7.899858 2.538230 9.763687 0.000000 25 C 2.088677 7.687375 5.226492 8.133903 0.000000 26 C 8.985759 3.027865 11.067655 1.400670 9.300750 27 C 8.054598 3.765407 9.706138 1.400365 7.938706 28 C 10.055082 4.409333 12.168897 2.421337 10.166429 29 C 9.230016 4.947531 10.940308 2.420661 8.932908 30 C 10.165369 5.206670 12.111585 2.792280 9.999239 31 C 11.424098 6.621076 13.388474 4.230740 11.113287 32 H 4.774777 4.233519 4.826070 5.696568 5.926724 33 H 3.249332 3.803006 6.104449 4.653481 3.886818 34 H 2.645642 4.415180 5.193470 5.933287 4.133566 35 H 6.317819 4.859051 5.719933 4.845699 6.504863 36 H 5.992156 5.799844 4.319982 6.366726 6.458005 37 H 6.879272 4.684977 5.937876 5.333974 7.534748 38 H 3.772068 5.613344 5.072852 5.600862 3.255325 39 H 4.693278 7.213740 3.374146 7.351665 4.260200 40 H 4.572966 8.508081 2.162195 9.974884 5.821323 41 H 5.656950 9.384786 2.140186 9.782834 5.324173 42 H 1.081181 6.834415 4.883652 8.236871 3.149607 43 H 7.532336 1.079745 9.785390 2.942392 8.471186 44 H 3.132568 8.540006 5.760983 8.749209 1.080316 45 H 9.138217 2.733520 11.313532 2.160887 9.675689 46 H 7.405493 4.024583 8.792381 2.144887 7.173811 47 H 10.932742 5.075909 13.164981 3.406416 11.105873 48 H 9.554941 5.889505 11.091874 3.405840 9.030929 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808252 6.144744 8.076382 7.523528 8.388892 33 H 5.760592 4.917436 6.853130 6.159273 7.024225 34 H 6.967875 6.392483 8.195970 7.711663 8.523436 35 H 6.165413 4.640052 7.103084 5.822160 6.956040 36 H 7.644256 6.331774 8.697780 7.564971 8.663206 37 H 6.465334 5.532900 7.557252 6.772929 7.691347 38 H 6.941330 5.232753 7.797645 6.318413 7.526714 39 H 8.742540 6.938308 9.626659 8.016553 9.304284 40 H 11.146389 10.215075 12.380339 11.546059 12.563442 41 H 11.163744 9.421682 12.094708 10.501214 11.793714 42 H 9.253047 8.554373 10.402886 9.785234 10.644422 43 H 2.922149 4.302852 4.253108 5.302083 5.281328 44 H 9.922166 8.409809 10.686386 9.293980 10.398775 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348097 3.339763 0.000000 34 H 9.900879 2.572269 1.783362 0.000000 35 H 8.204486 3.061781 4.242459 4.689394 0.000000 36 H 9.946372 2.508469 4.738246 4.531342 1.778361 37 H 9.003857 2.491295 4.902255 4.834513 1.775070 38 H 8.704706 4.038027 2.551189 3.500764 3.436632 39 H 10.460686 4.280410 4.511955 4.671557 3.440652 40 H 13.928096 4.518466 6.127565 4.698529 6.484028 41 H 12.944102 5.765793 6.580097 6.222926 5.499923 42 H 11.950359 4.682603 3.642115 2.538438 6.704326 43 H 6.624261 5.171128 4.619713 5.177149 5.921571 44 H 11.423824 6.866482 4.775615 5.185166 7.119669 45 H 4.588548 6.831610 5.976420 6.978715 6.622274 46 H 4.604825 5.577383 4.406027 5.887789 3.797002 47 H 2.671638 8.955052 7.753344 9.040033 8.118665 48 H 2.672689 8.057886 6.640574 8.249609 6.050747 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948315 4.792833 0.000000 39 H 3.058467 4.609628 2.411441 0.000000 40 H 5.016268 6.225298 5.995522 4.955059 0.000000 41 H 4.446383 6.218228 4.747154 2.505785 4.295408 42 H 6.217083 6.996821 4.581946 5.353514 4.200129 43 H 6.845621 5.663562 6.590809 8.268683 9.346263 44 H 7.142181 8.295274 3.773998 4.624569 6.596618 45 H 7.947752 6.665634 7.467801 9.247819 11.186751 46 H 5.509442 4.938370 4.305895 5.913589 9.449596 47 H 9.680436 8.464369 8.834309 10.687380 13.290148 48 H 7.817198 7.195489 6.406338 7.993910 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137031 0.000000 43 H 10.426377 7.483077 0.000000 44 H 5.531108 4.165460 9.326993 0.000000 45 H 11.601970 9.283055 2.275986 10.376417 0.000000 46 H 8.397899 7.972677 4.767841 7.614149 4.292868 47 H 13.148662 11.233856 4.712743 11.635884 2.464324 48 H 10.445778 10.201512 6.321591 9.276651 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191508754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000003008 -0.000001762 2 9 0.000000039 -0.000002325 -0.000000983 3 9 0.000000113 0.000001174 -0.000001146 4 8 0.000000034 0.000001311 0.000000416 5 7 -0.000000413 -0.000001344 0.000002612 6 7 -0.000000041 -0.000000096 -0.000001210 7 7 -0.000000085 0.000000211 0.000002886 8 7 0.000000011 -0.000001369 0.000004128 9 7 -0.000000064 0.000002608 0.000001267 10 6 0.000000078 0.000000000 -0.000000135 11 6 0.000000151 -0.000000497 -0.000001693 12 6 -0.000000049 -0.000001393 0.000001052 13 6 0.000000111 0.000000395 -0.000000368 14 6 0.000000198 0.000001024 -0.000002768 15 6 0.000000013 -0.000001021 -0.000001371 16 6 -0.000000053 -0.000000848 -0.000000747 17 6 -0.000000019 0.000001810 -0.000000351 18 6 0.000000045 -0.000001064 -0.000000863 19 6 0.000000016 -0.000000607 -0.000001132 20 6 0.000000034 0.000002120 -0.000000451 21 6 -0.000000322 -0.000001565 0.000002974 22 6 -0.000000011 -0.000002723 -0.000001077 23 6 0.000000115 0.000000910 -0.000000899 24 6 0.000000067 -0.000000301 -0.000000467 25 6 -0.000000548 0.000000287 0.000004447 26 6 0.000000090 -0.000000975 -0.000000448 27 6 0.000000015 0.000001148 -0.000000037 28 6 -0.000000008 -0.000000298 -0.000000071 29 6 0.000000061 0.000001982 0.000000448 30 6 -0.000000061 0.000001200 0.000000428 31 6 0.000000066 0.000002023 0.000000816 32 1 0.000000108 -0.000001354 -0.000002236 33 1 -0.000000063 -0.000001278 0.000001475 34 1 -0.000000110 -0.000002473 0.000000556 35 1 0.000000176 0.000001922 -0.000002307 36 1 0.000000203 0.000001453 -0.000003000 37 1 0.000000251 0.000000665 -0.000003920 38 1 -0.000000106 0.000001535 0.000001527 39 1 0.000000062 0.000002774 0.000000082 40 1 0.000000082 -0.000001558 -0.000001414 41 1 0.000000089 0.000003296 -0.000000355 42 1 -0.000000132 -0.000002984 0.000002311 43 1 0.000000026 -0.000003586 -0.000001179 44 1 -0.000000258 0.000000952 0.000005138 45 1 0.000000003 -0.000002202 -0.000000985 46 1 -0.000000015 0.000001801 0.000000084 47 1 -0.000000011 -0.000000874 -0.000000167 48 1 -0.000000005 0.000003142 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000094 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 63 DE= 3.18D-12 DEPred=-7.04D-12 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00109 0.00314 0.00435 0.00631 0.00727 Eigenvalues --- 0.00905 0.01081 0.01316 0.01461 0.01515 Eigenvalues --- 0.01736 0.01837 0.01929 0.02093 0.02121 Eigenvalues --- 0.02150 0.02156 0.02184 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02255 Eigenvalues --- 0.02273 0.02281 0.02284 0.02310 0.02485 Eigenvalues --- 0.02512 0.02758 0.02814 0.03748 0.04038 Eigenvalues --- 0.04758 0.04902 0.05209 0.05544 0.05650 Eigenvalues --- 0.05712 0.05846 0.05989 0.06853 0.06978 Eigenvalues --- 0.07598 0.08258 0.08320 0.09291 0.12668 Eigenvalues --- 0.14663 0.15632 0.15929 0.15980 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16049 0.16088 0.16199 0.16345 0.17219 Eigenvalues --- 0.17645 0.19626 0.21126 0.22029 0.22299 Eigenvalues --- 0.22637 0.23020 0.23480 0.24058 0.24114 Eigenvalues --- 0.24346 0.24676 0.24928 0.25007 0.25218 Eigenvalues --- 0.25589 0.25757 0.26042 0.26410 0.27762 Eigenvalues --- 0.28640 0.28786 0.29407 0.30541 0.31627 Eigenvalues --- 0.32591 0.33402 0.33821 0.34144 0.34494 Eigenvalues --- 0.34559 0.34577 0.34675 0.34903 0.35224 Eigenvalues --- 0.35471 0.35485 0.35519 0.35593 0.35603 Eigenvalues --- 0.35678 0.35794 0.35945 0.36121 0.36267 Eigenvalues --- 0.37194 0.40085 0.40794 0.42148 0.42584 Eigenvalues --- 0.43059 0.44063 0.44920 0.45923 0.46486 Eigenvalues --- 0.46680 0.46784 0.47439 0.47508 0.47729 Eigenvalues --- 0.47989 0.49634 0.50199 0.50661 0.52376 Eigenvalues --- 0.52880 0.53837 0.55705 0.56777 0.61901 Eigenvalues --- 0.64437 0.66218 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.11007695D-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: 0.23606 0.76394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 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3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 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=-7.444620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571574 2.611219 2 9 0 -3.549523 -0.897118 1.751080 3 9 0 -6.947291 -0.978533 -1.464772 4 8 0 -0.786410 0.288433 -1.238367 5 7 0 -2.180523 2.002260 0.773476 6 7 0 1.563255 -1.046932 0.241370 7 7 0 -1.974242 2.736712 -0.338715 8 7 0 -3.798870 3.473457 0.762251 9 7 0 8.678224 0.816131 -1.719457 10 6 0 -1.504053 -0.188474 -0.127709 11 6 0 -0.870762 -1.550156 0.279586 12 6 0 -1.369834 0.828207 1.031393 13 6 0 -2.977507 -0.400400 -0.488771 14 6 0 -0.778386 -2.495467 -0.920786 15 6 0 0.492171 -1.365269 0.895447 16 6 0 -3.933657 -0.749682 0.462338 17 6 0 -3.426574 -0.254432 -1.801822 18 6 0 2.659913 -0.941223 1.072562 19 6 0 -5.271456 -0.949377 0.170840 20 6 0 -4.760806 -0.446799 -2.148056 21 6 0 -3.278476 2.444679 1.407119 22 6 0 2.403263 -1.186815 2.393782 23 6 0 -5.659417 -0.790786 -1.151146 24 6 0 3.963369 -0.574834 0.487434 25 6 0 -2.968130 3.607885 -0.299694 26 6 0 5.148923 -0.668188 1.227450 27 6 0 4.018632 -0.123077 -0.836909 28 6 0 6.363546 -0.309374 0.665066 29 6 0 5.229479 0.236674 -1.409411 30 6 0 6.405820 0.145868 -0.657926 31 6 0 7.664670 0.517233 -1.246616 32 1 0 -1.528610 -1.982808 1.041210 33 1 0 -0.322142 1.130796 1.103922 34 1 0 -1.694222 0.405388 1.982308 35 1 0 -0.109019 -2.071969 -1.670121 36 1 0 -1.764321 -2.646637 -1.366317 37 1 0 -0.385594 -3.463923 -0.603892 38 1 0 -1.010272 1.228967 -1.350752 39 1 0 -2.700459 0.008081 -2.562259 40 1 0 -5.980414 -1.215600 0.944465 41 1 0 -5.107675 -0.334462 -3.168011 42 1 0 -3.645439 1.993854 2.318737 43 1 0 3.080926 -1.154950 3.233785 44 1 0 -3.090141 4.364759 -1.060837 45 1 0 5.128724 -1.036500 2.247617 46 1 0 3.098631 -0.057476 -1.406004 47 1 0 7.280454 -0.384546 1.238706 48 1 0 5.271307 0.588814 -2.434032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970457 3.352054 6.051195 2.988020 0.000000 6 N 2.561594 5.333120 8.680150 3.081193 4.857631 7 N 5.886857 4.478111 6.308904 2.866076 1.348681 8 N 7.036574 4.487971 5.890026 4.818897 2.187143 9 N 9.348776 12.825664 15.730302 9.491534 11.204195 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567250 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828643 14 C 3.955738 4.168068 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987083 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213516 3.612655 3.610177 2.753660 3.643825 18 C 2.536445 6.246553 9.936691 4.327770 5.673038 19 C 6.521848 2.337722 2.341901 4.861447 4.316156 20 C 7.363721 4.107708 2.351667 4.142936 4.603379 21 C 5.810732 3.370369 5.781552 4.225918 1.342661 22 C 1.716613 5.994385 10.117543 5.053996 5.814351 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625236 11.091285 5.126795 6.668632 25 C 7.005993 4.983848 6.182747 4.081638 2.085677 26 C 4.704224 8.717199 12.396079 6.497966 7.813972 27 C 4.970671 8.035783 11.017146 4.839312 6.748327 28 C 6.078994 9.989686 13.496755 7.423093 8.851922 29 C 6.288889 9.399206 12.237383 6.018544 7.924041 30 C 6.759237 10.295630 13.424637 7.217023 8.900584 31 C 8.193567 11.693789 14.689939 8.454181 10.159424 32 H 2.793052 2.401402 6.053977 3.302404 4.046905 33 H 3.272997 3.866166 7.412156 2.532082 2.078995 34 H 3.201773 2.278624 6.433687 3.348216 2.061011 35 H 4.394176 4.992190 6.928185 2.493344 5.182821 36 H 4.823984 3.995739 5.445682 3.096339 5.134607 37 H 3.898086 4.705830 7.069240 3.826668 5.915917 38 H 5.159411 4.537554 6.335160 0.973319 2.545548 39 H 6.413114 4.488340 4.495939 2.344114 3.920996 40 H 6.937540 2.580947 2.606813 5.831341 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437261 42 H 5.662996 2.947737 5.835431 4.871909 2.129291 43 H 2.453564 6.799099 11.075771 6.086032 6.610896 44 H 7.964209 5.983749 6.602389 4.685630 3.126261 45 H 4.431681 8.693558 12.633897 6.992593 8.051848 46 H 4.896165 7.407438 10.088228 3.904011 6.071417 47 H 6.783164 10.854200 14.494494 8.465405 9.768488 48 H 7.114329 9.875739 12.356788 6.181892 8.235030 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911925 12.996081 0.000000 10 C 3.206486 2.970238 4.412250 10.354789 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569775 2.425880 3.601389 10.417811 1.547634 13 C 4.644312 3.297048 4.152886 11.783488 1.531778 14 C 2.988670 5.398572 6.898115 10.051469 2.545149 15 C 1.294749 4.942934 6.468698 8.866098 2.533103 16 C 5.509377 4.078718 4.235921 12.894632 2.562437 17 C 5.449870 3.632753 4.539849 12.152326 2.550115 18 C 1.380113 6.082293 7.829531 6.863216 4.398397 19 C 6.835771 4.971773 4.698909 14.187452 3.855052 20 C 6.786993 4.601456 4.976306 13.505044 3.841220 21 C 6.082161 2.198692 1.321003 12.465565 3.526722 22 C 2.314747 6.482526 7.927577 7.765672 4.756230 23 C 7.360143 5.165637 5.030556 14.438598 4.321718 24 C 2.458449 6.848656 8.758798 5.388414 5.515468 25 C 6.518705 1.322225 1.354963 12.060148 4.072522 26 C 3.738022 8.048955 9.870797 4.831504 6.806517 27 C 2.836383 6.658913 8.752468 4.834542 5.568420 28 C 4.875070 8.933360 10.844075 3.508624 7.908365 29 C 4.220654 7.700012 9.833818 3.510803 6.867603 30 C 5.067736 8.777232 10.827070 2.596135 7.934672 31 C 6.472092 9.932723 12.007812 1.157675 9.263663 32 H 3.327948 4.937272 5.916311 10.937769 2.141638 33 H 3.006862 2.718382 4.206237 9.438065 2.157383 34 H 3.968785 3.301610 3.915499 11.020862 2.200229 35 H 2.738795 5.326829 7.091063 9.249821 2.805835 36 H 4.026970 5.484568 6.791594 11.007371 2.764861 37 H 3.217814 6.406403 7.851373 10.085442 3.493748 38 H 3.786504 2.055907 4.156777 9.704295 1.936180 39 H 5.210821 3.594018 4.926226 11.438430 2.719753 40 H 7.578241 5.772066 5.174901 15.036624 4.716179 41 H 7.525477 5.220673 5.626737 13.909464 4.717079 42 H 6.379054 3.225955 2.153001 13.021778 3.915761 43 H 3.357013 7.311806 8.652296 7.729780 5.766780 44 H 7.255083 2.101720 2.149503 12.309384 4.911041 45 H 4.091174 8.448572 10.111774 5.636387 7.096130 46 H 2.459724 5.889026 8.046386 5.656262 4.778692 47 H 5.841215 9.893427 11.741491 3.485127 8.892306 48 H 4.856243 7.842308 10.040194 3.488462 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823866 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798659 2.529243 3.432121 6.006217 5.384728 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789943 5.175275 6.508503 24 C 4.935917 5.541432 7.011360 5.306238 3.583362 25 C 5.598205 3.471736 4.012752 6.513957 6.175298 26 C 6.157347 6.691175 8.309993 6.564058 4.720327 27 C 5.214335 5.781960 7.010283 5.352257 4.120683 28 C 7.350058 7.825181 9.412486 7.635518 5.970012 29 C 6.577113 7.061046 8.282999 6.617990 5.506422 30 C 7.530211 7.986250 9.400737 7.658888 6.298234 31 C 8.913865 9.322461 10.708515 8.970380 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898679 4.204957 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225057 2.442234 2.695897 3.756335 3.746039 39 H 3.721824 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740928 3.423491 5.335045 6.995179 42 H 4.941354 2.862581 3.749758 6.234461 5.516274 43 H 4.949679 5.347215 7.150621 5.826812 3.494812 44 H 6.458219 4.454669 4.800696 7.240616 7.035142 45 H 6.334889 6.869322 8.579244 6.860125 4.840876 46 H 4.563484 5.166480 6.154540 4.605485 3.714920 47 H 8.289805 8.737346 10.402412 8.606061 6.867345 48 H 7.047264 7.494747 8.532615 6.957118 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394970 4.195764 6.844028 4.125527 4.816349 22 C 6.639135 7.242888 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247838 9.114463 25 C 4.527839 4.169418 7.365618 5.127899 4.803186 26 C 9.115114 9.104220 2.508727 10.477585 10.471188 27 C 8.082053 7.508622 2.482249 9.381048 8.882704 28 C 10.308607 10.096287 3.779178 11.663068 11.475354 29 C 9.404223 8.678850 3.761690 10.685203 10.040843 30 C 10.438477 9.906801 4.267105 11.757772 11.281192 31 C 11.791810 11.131909 5.705548 13.095933 12.495375 32 H 2.764046 3.830455 4.316202 3.979249 4.793521 33 H 4.121998 4.472102 3.631377 5.449171 5.724151 34 H 2.942714 4.213792 4.647524 4.232423 5.214410 35 H 4.574241 3.785097 4.058064 5.594649 4.950628 36 H 3.412981 2.945402 5.332018 4.188501 3.798595 37 H 4.592680 4.580768 4.295303 5.549307 5.534434 38 H 3.968441 2.870967 4.904328 5.021764 4.184541 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325098 4.699116 7.065769 3.989988 5.210861 43 H 7.553115 8.277429 2.212197 8.898662 9.537214 44 H 5.402692 4.690327 8.109744 5.874964 5.208095 45 H 9.241009 9.497511 2.735848 10.605864 10.838473 46 H 7.309099 6.540165 2.667728 8.563894 7.903984 47 H 11.246882 11.131135 4.656919 12.609909 12.508636 48 H 9.742274 8.761501 4.632127 10.968193 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762545 8.816470 0.000000 24 C 7.899849 2.538231 9.763688 0.000000 25 C 2.088677 7.687380 5.226499 8.133904 0.000000 26 C 8.985726 3.027863 11.067654 1.400670 9.300726 27 C 8.054615 3.765411 9.706143 1.400365 7.938735 28 C 10.055051 4.409332 12.168896 2.421337 10.166408 29 C 9.230029 4.947535 10.940313 2.420661 8.932935 30 C 10.165360 5.206672 12.111587 2.792280 9.999241 31 C 11.424088 6.621078 13.388477 4.230740 11.113290 32 H 4.774785 4.233518 4.826066 5.696568 5.926727 33 H 3.249327 3.803011 6.104450 4.653477 3.886818 34 H 2.645640 4.415179 5.193470 5.933281 4.133565 35 H 6.317830 4.859049 5.719937 4.845699 6.504869 36 H 5.992171 5.799843 4.319983 6.366726 6.458009 37 H 6.879282 4.684975 5.937875 5.333977 7.534753 38 H 3.772076 5.613355 5.072848 5.600870 3.255331 39 H 4.693301 7.213743 3.374146 7.351668 4.260215 40 H 4.572982 8.508077 2.162195 9.974883 5.821322 41 H 5.656979 9.384787 2.140186 9.782837 5.324189 42 H 1.081181 6.834404 4.883688 8.236856 3.149606 43 H 7.532333 1.079745 9.785389 2.942394 8.471195 44 H 3.132567 8.540014 5.760987 8.749213 1.080316 45 H 9.138165 2.733514 11.313530 2.160887 9.675647 46 H 7.405534 4.024589 8.792388 2.144887 7.173867 47 H 10.932697 5.075907 13.164979 3.406416 11.105838 48 H 9.554971 5.889510 11.091881 3.405840 9.030975 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523524 8.388892 33 H 5.760569 4.917453 6.853110 6.159286 7.024221 34 H 6.967855 6.392492 8.195953 7.711671 8.523431 35 H 6.165425 4.640035 7.103094 5.822145 6.956039 36 H 7.644268 6.331760 8.697790 7.564958 8.663205 37 H 6.465356 5.532880 7.557270 6.772911 7.691347 38 H 6.941326 5.232775 7.797642 6.318432 7.526722 39 H 8.742542 6.938316 9.626661 8.016560 9.304289 40 H 11.146384 10.215078 12.380334 11.546062 12.563441 41 H 11.163747 9.421688 12.094711 10.501221 11.793720 42 H 9.253009 8.554384 10.402849 9.785241 10.644407 43 H 2.922144 4.302860 4.253106 5.302091 5.281332 44 H 9.922146 8.409843 10.686368 9.294012 10.398781 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348093 3.339765 0.000000 34 H 9.900874 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242457 4.689392 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778361 37 H 9.003857 2.491295 4.902255 4.834512 1.775070 38 H 8.704713 4.038027 2.551193 3.500766 3.436631 39 H 10.460691 4.280405 4.511958 4.671558 3.440651 40 H 13.928096 4.518465 6.127564 4.698528 6.484034 41 H 12.944108 5.765787 6.580100 6.222927 5.499925 42 H 11.950343 4.682615 3.642107 2.538436 6.704339 43 H 6.624265 5.171127 4.619721 5.177151 5.921568 44 H 11.423831 6.866483 4.775616 5.185165 7.119675 45 H 4.588548 6.831618 5.976383 6.978684 6.622297 46 H 4.604824 5.577375 4.406065 5.887813 3.796967 47 H 2.671638 8.955057 7.753315 9.040008 8.118681 48 H 2.672689 8.057880 6.640598 8.249625 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058457 4.609622 2.411440 0.000000 40 H 5.016275 6.225302 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217104 6.996834 4.581954 5.353541 4.200158 43 H 6.845619 5.663558 6.590823 8.268687 9.346259 44 H 7.142184 8.295278 3.774002 4.624582 6.596614 45 H 7.947776 6.665673 7.467790 9.247820 11.186744 46 H 5.509413 4.938328 4.305935 5.913600 9.449603 47 H 9.680452 8.464397 8.834300 10.687381 13.290141 48 H 7.817176 7.195459 6.406367 7.993920 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426379 7.483066 0.000000 44 H 5.531121 4.165460 9.327005 0.000000 45 H 11.601972 9.282998 2.275969 10.376377 0.000000 46 H 8.397907 7.972711 4.767851 7.614210 4.292868 47 H 13.148665 11.233806 4.712737 11.635851 2.464323 48 H 10.445786 10.201535 6.321601 9.276704 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185066189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000003006 -0.000001637 2 9 0.000000028 -0.000002312 -0.000001006 3 9 0.000000074 0.000001180 -0.000001151 4 8 0.000000017 0.000001401 0.000000515 5 7 0.000000039 -0.000000916 0.000002438 6 7 0.000000127 -0.000000174 -0.000001098 7 7 -0.000000323 0.000000290 0.000003351 8 7 -0.000000337 -0.000001131 0.000004137 9 7 0.000000018 0.000002650 0.000001215 10 6 -0.000000061 0.000000035 -0.000000174 11 6 0.000000120 -0.000000415 -0.000001714 12 6 -0.000000172 -0.000001348 0.000001019 13 6 0.000000043 0.000000318 -0.000000315 14 6 0.000000217 0.000001047 -0.000002775 15 6 -0.000000014 -0.000001062 -0.000001491 16 6 0.000000058 -0.000000874 -0.000000908 17 6 0.000000061 0.000001832 -0.000000182 18 6 0.000000137 -0.000001089 -0.000000919 19 6 0.000000080 -0.000000601 -0.000001052 20 6 0.000000075 0.000002138 -0.000000498 21 6 -0.000000350 -0.000002029 0.000002939 22 6 -0.000000015 -0.000002589 -0.000001294 23 6 0.000000053 0.000000893 -0.000000923 24 6 -0.000000022 -0.000000297 -0.000000499 25 6 -0.000000090 0.000000022 0.000004092 26 6 -0.000000115 -0.000001093 -0.000000564 27 6 0.000000014 0.000001193 0.000000229 28 6 0.000000113 -0.000000308 -0.000000163 29 6 -0.000000037 0.000002040 0.000000429 30 6 -0.000000038 0.000001190 0.000000486 31 6 -0.000000028 0.000001970 0.000000892 32 1 0.000000113 -0.000001365 -0.000002230 33 1 -0.000000147 -0.000001343 0.000001416 34 1 -0.000000039 -0.000002453 0.000000575 35 1 0.000000160 0.000001899 -0.000002293 36 1 0.000000211 0.000001445 -0.000003000 37 1 0.000000262 0.000000640 -0.000003915 38 1 -0.000000051 0.000001443 0.000001530 39 1 0.000000008 0.000002751 0.000000070 40 1 0.000000043 -0.000001559 -0.000001423 41 1 0.000000082 0.000003294 -0.000000359 42 1 -0.000000172 -0.000003024 0.000002432 43 1 -0.000000012 -0.000003563 -0.000001162 44 1 -0.000000308 0.000001007 0.000005144 45 1 0.000000033 -0.000002259 -0.000001010 46 1 0.000000028 0.000001855 0.000000118 47 1 -0.000000010 -0.000000926 -0.000000204 48 1 0.000000017 0.000003201 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 Search for a local minimum. Step number 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 64 DE= -4.23D-11 DEPred=-7.44D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00386 0.00592 0.00708 Eigenvalues --- 0.00873 0.01076 0.01279 0.01458 0.01509 Eigenvalues --- 0.01703 0.01828 0.01927 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02272 0.02273 0.02281 0.02308 0.02476 Eigenvalues --- 0.02510 0.02715 0.02805 0.03746 0.04026 Eigenvalues --- 0.04750 0.04901 0.05217 0.05545 0.05650 Eigenvalues --- 0.05694 0.05840 0.05963 0.06688 0.06827 Eigenvalues --- 0.07577 0.08184 0.08268 0.09274 0.12656 Eigenvalues --- 0.14639 0.15566 0.15927 0.15983 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16045 0.16090 0.16159 0.16345 0.17184 Eigenvalues --- 0.17695 0.19547 0.21098 0.22027 0.22270 Eigenvalues --- 0.22618 0.22941 0.23449 0.24055 0.24101 Eigenvalues --- 0.24408 0.24715 0.24929 0.25011 0.25209 Eigenvalues --- 0.25516 0.25845 0.25911 0.26407 0.27694 Eigenvalues --- 0.28614 0.28653 0.29380 0.30310 0.31623 Eigenvalues --- 0.32595 0.33386 0.33862 0.34094 0.34493 Eigenvalues --- 0.34565 0.34577 0.34691 0.34910 0.35232 Eigenvalues --- 0.35468 0.35482 0.35522 0.35585 0.35603 Eigenvalues --- 0.35670 0.35758 0.35944 0.36103 0.36266 Eigenvalues --- 0.37073 0.40083 0.40794 0.42149 0.42582 Eigenvalues --- 0.43043 0.44001 0.44755 0.45914 0.46415 Eigenvalues --- 0.46657 0.46726 0.47414 0.47530 0.47733 Eigenvalues --- 0.47994 0.49534 0.49820 0.50215 0.52537 Eigenvalues --- 0.52910 0.53827 0.55543 0.56803 0.61829 Eigenvalues --- 0.64539 0.66241 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.73311458D-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: 0.87451 0.12549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 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0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D4 3.12556 -0.00000 -0.00000 0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 -0.00000 0.00000 -2.88203 D6 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-3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.502713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571570 2.611220 2 9 0 -3.549523 -0.897119 1.751080 3 9 0 -6.947291 -0.978533 -1.464773 4 8 0 -0.786410 0.288433 -1.238366 5 7 0 -2.180522 2.002260 0.773476 6 7 0 1.563256 -1.046933 0.241371 7 7 0 -1.974240 2.736712 -0.338714 8 7 0 -3.798871 3.473456 0.762248 9 7 0 8.678224 0.816130 -1.719458 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550156 0.279587 12 6 0 -1.369834 0.828207 1.031394 13 6 0 -2.977507 -0.400400 -0.488770 14 6 0 -0.778386 -2.495467 -0.920785 15 6 0 0.492171 -1.365269 0.895447 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426574 -0.254432 -1.801821 18 6 0 2.659913 -0.941222 1.072563 19 6 0 -5.271456 -0.949378 0.170839 20 6 0 -4.760805 -0.446799 -2.148056 21 6 0 -3.278478 2.444678 1.407117 22 6 0 2.403262 -1.186812 2.393782 23 6 0 -5.659417 -0.790786 -1.151146 24 6 0 3.963369 -0.574835 0.487433 25 6 0 -2.968130 3.607884 -0.299695 26 6 0 5.148923 -0.668192 1.227448 27 6 0 4.018632 -0.123074 -0.836908 28 6 0 6.363547 -0.309378 0.665064 29 6 0 5.229479 0.236677 -1.409410 30 6 0 6.405820 0.145868 -0.657927 31 6 0 7.664670 0.517232 -1.246617 32 1 0 -1.528609 -1.982809 1.041211 33 1 0 -0.322143 1.130796 1.103923 34 1 0 -1.694222 0.405388 1.982309 35 1 0 -0.109019 -2.071969 -1.670120 36 1 0 -1.764321 -2.646638 -1.366316 37 1 0 -0.385593 -3.463923 -0.603891 38 1 0 -1.010271 1.228967 -1.350751 39 1 0 -2.700459 0.008082 -2.562258 40 1 0 -5.980414 -1.215601 0.944464 41 1 0 -5.107675 -0.334461 -3.168011 42 1 0 -3.645442 1.993853 2.318734 43 1 0 3.080926 -1.154944 3.233785 44 1 0 -3.090140 4.364757 -1.060838 45 1 0 5.128725 -1.036507 2.247614 46 1 0 3.098630 -0.057470 -1.406002 47 1 0 7.280455 -0.384553 1.238703 48 1 0 5.271306 0.588820 -2.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970454 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081192 4.857632 7 N 5.886853 4.478112 6.308905 2.866075 1.348681 8 N 7.036572 4.487971 5.890023 4.818895 2.187143 9 N 9.348776 12.825664 15.730302 9.491533 11.204195 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567247 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673037 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142937 4.603379 21 C 5.810730 3.370369 5.781549 4.225917 1.342661 22 C 1.716613 5.994385 10.117543 5.053994 5.814349 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625236 11.091285 5.126794 6.668631 25 C 7.005991 4.983849 6.182746 4.081637 2.085677 26 C 4.704224 8.717200 12.396079 6.497965 7.813973 27 C 4.970670 8.035782 11.017145 4.839311 6.748325 28 C 6.078994 9.989686 13.496755 7.423093 8.851923 29 C 6.288889 9.399206 12.237382 6.018542 7.924039 30 C 6.759237 10.295631 13.424636 7.217022 8.900584 31 C 8.193566 11.693789 14.689939 8.454180 10.159424 32 H 2.793052 2.401401 6.053977 3.302403 4.046906 33 H 3.272993 3.866166 7.412156 2.532082 2.078995 34 H 3.201771 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992189 6.928184 2.493344 5.182821 36 H 4.823984 3.995738 5.445681 3.096340 5.134607 37 H 3.898088 4.705829 7.069241 3.826668 5.915917 38 H 5.159409 4.537555 6.335161 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773349 5.437261 42 H 5.662995 2.947736 5.835427 4.871907 2.129291 43 H 2.453564 6.799099 11.075771 6.086029 6.610892 44 H 7.964206 5.983750 6.602388 4.685628 3.126261 45 H 4.431681 8.693559 12.633897 6.992592 8.051850 46 H 4.896164 7.407437 10.088227 3.904008 6.071414 47 H 6.783164 10.854201 14.494494 8.465405 9.768490 48 H 7.114329 9.875738 12.356787 6.181890 8.235027 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911923 12.996081 0.000000 10 C 3.206486 2.970238 4.412248 10.354789 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569776 2.425880 3.601389 10.417811 1.547634 13 C 4.644312 3.297049 4.152883 11.783488 1.531778 14 C 2.988669 5.398572 6.898113 10.051468 2.545149 15 C 1.294750 4.942934 6.468697 8.866098 2.533102 16 C 5.509377 4.078719 4.235919 12.894632 2.562437 17 C 5.449870 3.632753 4.539846 12.152325 2.550115 18 C 1.380113 6.082292 7.829531 6.863216 4.398397 19 C 6.835772 4.971774 4.698907 14.187452 3.855052 20 C 6.786993 4.601457 4.976302 13.505043 3.841220 21 C 6.082162 2.198692 1.321003 12.465566 3.526721 22 C 2.314747 6.482523 7.927576 7.765672 4.756228 23 C 7.360143 5.165638 5.030552 14.438597 4.321718 24 C 2.458449 6.848655 8.758799 5.388414 5.515468 25 C 6.518705 1.322225 1.354963 12.060147 4.072521 26 C 3.738022 8.048956 9.870799 4.831504 6.806517 27 C 2.836384 6.658910 8.752467 4.834542 5.568419 28 C 4.875070 8.933361 10.844078 3.508624 7.908365 29 C 4.220655 7.700009 9.833816 3.510803 6.867603 30 C 5.067736 8.777231 10.827071 2.596135 7.934672 31 C 6.472092 9.932722 12.007812 1.157675 9.263663 32 H 3.327948 4.937272 5.916310 10.937769 2.141638 33 H 3.006863 2.718381 4.206238 9.438066 2.157383 34 H 3.968786 3.301610 3.915499 11.020863 2.200229 35 H 2.738795 5.326829 7.091061 9.249821 2.805835 36 H 4.026969 5.484568 6.791592 11.007371 2.764862 37 H 3.217813 6.406403 7.851371 10.085441 3.493748 38 H 3.786504 2.055906 4.156775 9.704293 1.936180 39 H 5.210821 3.594018 4.926222 11.438429 2.719753 40 H 7.578241 5.772067 5.174900 15.036624 4.716179 41 H 7.525477 5.220674 5.626733 13.909463 4.717079 42 H 6.379055 3.225955 2.153002 13.021780 3.915759 43 H 3.357013 7.311802 8.652294 7.729780 5.766779 44 H 7.255083 2.101720 2.149503 12.309383 4.911040 45 H 4.091173 8.448574 10.111778 5.636388 7.096131 46 H 2.459725 5.889021 8.046382 5.656262 4.778691 47 H 5.841214 9.893428 11.741495 3.485127 8.892306 48 H 4.856243 7.842304 10.040191 3.488462 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823866 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798658 2.529243 3.432119 6.006215 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541433 7.011359 5.306237 3.583362 25 C 5.598204 3.471736 4.012751 6.513956 6.175297 26 C 6.157346 6.691176 8.309993 6.564056 4.720326 27 C 5.214335 5.781959 7.010282 5.352258 4.120683 28 C 7.350058 7.825182 9.412487 7.635516 5.970012 29 C 6.577113 7.061045 8.282998 6.617991 5.506422 30 C 7.530211 7.986250 9.400736 7.658888 6.298234 31 C 8.913865 9.322461 10.708515 8.970380 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941353 2.862580 3.749755 6.234460 5.516275 43 H 4.949679 5.347212 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035141 45 H 6.334889 6.869325 8.579244 6.860122 4.840875 46 H 4.563484 5.166477 6.154539 4.605487 3.714920 47 H 8.289805 8.737348 10.402412 8.606059 6.867345 48 H 7.047265 7.494746 8.532614 6.957120 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195761 6.844028 4.125526 4.816346 22 C 6.639135 7.242887 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247838 9.114462 25 C 4.527839 4.169416 7.365617 5.127899 4.803183 26 C 9.115114 9.104220 2.508727 10.477585 10.471188 27 C 8.082053 7.508621 2.482249 9.381048 8.882704 28 C 10.308607 10.096287 3.779178 11.663068 11.475354 29 C 9.404223 8.678849 3.761689 10.685202 10.040842 30 C 10.438477 9.906801 4.267105 11.757772 11.281191 31 C 11.791810 11.131909 5.705548 13.095933 12.495374 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631376 5.449172 5.724151 34 H 2.942715 4.213792 4.647525 4.232424 5.214410 35 H 4.574240 3.785096 4.058063 5.594649 4.950628 36 H 3.412980 2.945403 5.332018 4.188500 3.798595 37 H 4.592680 4.580768 4.295303 5.549306 5.534435 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325096 4.699113 7.065770 3.989985 5.210857 43 H 7.553114 8.277427 2.212196 8.898662 9.537213 44 H 5.402692 4.690325 8.109742 5.874964 5.208093 45 H 9.241010 9.497511 2.735847 10.605864 10.838473 46 H 7.309098 6.540164 2.667728 8.563893 7.903982 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742274 8.761500 4.632127 10.968192 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762542 8.816470 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226498 8.133903 0.000000 26 C 8.985729 3.027863 11.067653 1.400670 9.300728 27 C 8.054613 3.765410 9.706143 1.400365 7.938732 28 C 10.055054 4.409332 12.168896 2.421337 10.166410 29 C 9.230028 4.947534 10.940312 2.420661 8.932932 30 C 10.165361 5.206672 12.111587 2.792280 9.999241 31 C 11.424089 6.621078 13.388476 4.230740 11.113289 32 H 4.774784 4.233518 4.826066 5.696568 5.926727 33 H 3.249328 3.803008 6.104450 4.653477 3.886818 34 H 2.645641 4.415177 5.193470 5.933282 4.133565 35 H 6.317828 4.859050 5.719937 4.845699 6.504867 36 H 5.992170 5.799844 4.319983 6.366726 6.458008 37 H 6.879281 4.684976 5.937876 5.333976 7.534752 38 H 3.772075 5.613352 5.072849 5.600868 3.255330 39 H 4.693298 7.213742 3.374146 7.351668 4.260213 40 H 4.572981 8.508078 2.162195 9.974883 5.821323 41 H 5.656975 9.384786 2.140186 9.782837 5.324187 42 H 1.081181 6.834404 4.883684 8.236857 3.149607 43 H 7.532331 1.079745 9.785388 2.942394 8.471191 44 H 3.132568 8.540011 5.760986 8.749212 1.080316 45 H 9.138170 2.733515 11.313530 2.160887 9.675650 46 H 7.405530 4.024588 8.792387 2.144887 7.173862 47 H 10.932702 5.075907 13.164979 3.406416 11.105841 48 H 9.554969 5.889509 11.091880 3.405840 9.030971 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523524 8.388892 33 H 5.760571 4.917452 6.853112 6.159285 7.024221 34 H 6.967857 6.392492 8.195954 7.711670 8.523432 35 H 6.165424 4.640036 7.103093 5.822145 6.956038 36 H 7.644267 6.331761 8.697789 7.564959 8.663205 37 H 6.465353 5.532881 7.557268 6.772912 7.691347 38 H 6.941325 5.232773 7.797641 6.318430 7.526721 39 H 8.742541 6.938315 9.626661 8.016559 9.304288 40 H 11.146384 10.215078 12.380334 11.546061 12.563441 41 H 11.163747 9.421687 12.094710 10.501220 11.793719 42 H 9.253012 8.554383 10.402853 9.785241 10.644408 43 H 2.922145 4.302859 4.253106 5.302090 5.281331 44 H 9.922147 8.409840 10.686369 9.294009 10.398780 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348094 3.339765 0.000000 34 H 9.900875 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242457 4.689392 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778360 37 H 9.003856 2.491295 4.902255 4.834512 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280405 4.511958 4.671558 3.440651 40 H 13.928096 4.518466 6.127564 4.698528 6.484034 41 H 12.944107 5.765788 6.580100 6.222927 5.499924 42 H 11.950345 4.682614 3.642108 2.538436 6.704338 43 H 6.624265 5.171127 4.619718 5.177149 5.921568 44 H 11.423830 6.866483 4.775616 5.185165 7.119673 45 H 4.588548 6.831618 5.976386 6.978686 6.622295 46 H 4.604824 5.577376 4.406062 5.887811 3.796969 47 H 2.671638 8.955056 7.753318 9.040010 8.118679 48 H 2.672689 8.057880 6.640597 8.249624 6.050724 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016274 6.225301 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217102 6.996833 4.581953 5.353538 4.200156 43 H 6.845619 5.663559 6.590819 8.268685 9.346259 44 H 7.142183 8.295277 3.774001 4.624580 6.596615 45 H 7.947773 6.665669 7.467790 9.247819 11.186744 46 H 5.509415 4.938331 4.305931 5.913599 9.449603 47 H 9.680451 8.464394 8.834300 10.687381 13.290141 48 H 7.817177 7.195461 6.406364 7.993919 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137063 0.000000 43 H 10.426378 7.483065 0.000000 44 H 5.531119 4.165461 9.327001 0.000000 45 H 11.601972 9.283003 2.275971 10.376380 0.000000 46 H 8.397906 7.972709 4.767850 7.614204 4.292868 47 H 13.148665 11.233810 4.712738 11.635853 2.464323 48 H 10.445785 10.201533 6.321599 9.276699 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186518935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000093 -0.000003076 -0.000001651 2 9 0.000000026 -0.000002306 -0.000000988 3 9 0.000000082 0.000001178 -0.000001149 4 8 -0.000000045 0.000001387 0.000000450 5 7 -0.000000072 -0.000001027 0.000002308 6 7 0.000000129 -0.000000134 -0.000001029 7 7 -0.000000339 0.000000203 0.000003299 8 7 -0.000000339 -0.000001103 0.000004127 9 7 0.000000003 0.000002629 0.000001238 10 6 -0.000000005 0.000000047 -0.000000138 11 6 0.000000099 -0.000000413 -0.000001706 12 6 -0.000000143 -0.000001334 0.000001028 13 6 0.000000049 0.000000312 -0.000000359 14 6 0.000000200 0.000001014 -0.000002794 15 6 0.000000002 -0.000001008 -0.000001498 16 6 0.000000056 -0.000000846 -0.000000882 17 6 0.000000067 0.000001822 -0.000000201 18 6 0.000000118 -0.000001049 -0.000000914 19 6 0.000000066 -0.000000596 -0.000001066 20 6 0.000000078 0.000002130 -0.000000504 21 6 -0.000000235 -0.000001919 0.000002980 22 6 0.000000049 -0.000002621 -0.000001312 23 6 0.000000061 0.000000894 -0.000000904 24 6 -0.000000008 -0.000000303 -0.000000482 25 6 -0.000000096 0.000000037 0.000004216 26 6 -0.000000145 -0.000001053 -0.000000582 27 6 -0.000000003 0.000001156 0.000000214 28 6 0.000000030 -0.000000324 0.000000029 29 6 -0.000000149 0.000001984 0.000000383 30 6 -0.000000066 0.000001196 0.000000467 31 6 0.000000134 0.000002036 0.000000787 32 1 0.000000120 -0.000001365 -0.000002219 33 1 -0.000000124 -0.000001340 0.000001433 34 1 -0.000000067 -0.000002447 0.000000576 35 1 0.000000169 0.000001907 -0.000002290 36 1 0.000000207 0.000001441 -0.000003002 37 1 0.000000258 0.000000646 -0.000003916 38 1 -0.000000062 0.000001454 0.000001531 39 1 0.000000030 0.000002762 0.000000071 40 1 0.000000054 -0.000001556 -0.000001415 41 1 0.000000078 0.000003291 -0.000000365 42 1 -0.000000188 -0.000003004 0.000002430 43 1 -0.000000004 -0.000003584 -0.000001169 44 1 -0.000000321 0.000000993 0.000005155 45 1 0.000000041 -0.000002225 -0.000000990 46 1 0.000000056 0.000001821 0.000000100 47 1 0.000000024 -0.000000894 -0.000000181 48 1 0.000000034 0.000003183 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001474 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 0.000000057 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 65 DE= 1.36D-12 DEPred=-1.50D-12 R=-9.08D-01 Trust test=-9.08D-01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00135 0.00298 0.00403 0.00626 0.00736 Eigenvalues --- 0.00899 0.01081 0.01320 0.01456 0.01513 Eigenvalues --- 0.01734 0.01832 0.01929 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02256 Eigenvalues --- 0.02273 0.02277 0.02281 0.02310 0.02485 Eigenvalues --- 0.02511 0.02741 0.02807 0.03762 0.04040 Eigenvalues --- 0.04744 0.04902 0.05212 0.05546 0.05651 Eigenvalues --- 0.05708 0.05849 0.05994 0.06804 0.06972 Eigenvalues --- 0.07591 0.08229 0.08308 0.09286 0.12668 Eigenvalues --- 0.14629 0.15624 0.15929 0.15990 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16048 0.16100 0.16185 0.16391 0.17237 Eigenvalues --- 0.17678 0.19592 0.21105 0.22025 0.22285 Eigenvalues --- 0.22621 0.23063 0.23473 0.24055 0.24111 Eigenvalues --- 0.24403 0.24675 0.24930 0.25008 0.25219 Eigenvalues --- 0.25579 0.25791 0.26001 0.26442 0.27730 Eigenvalues --- 0.28686 0.28817 0.29404 0.30470 0.31624 Eigenvalues --- 0.32611 0.33370 0.33915 0.34151 0.34494 Eigenvalues --- 0.34561 0.34578 0.34690 0.34911 0.35249 Eigenvalues --- 0.35473 0.35486 0.35539 0.35595 0.35602 Eigenvalues --- 0.35680 0.35773 0.35956 0.36122 0.36274 Eigenvalues --- 0.37186 0.40102 0.40800 0.42179 0.42605 Eigenvalues --- 0.43064 0.44036 0.44881 0.45916 0.46526 Eigenvalues --- 0.46669 0.46772 0.47444 0.47537 0.47736 Eigenvalues --- 0.47997 0.49610 0.50274 0.50709 0.52733 Eigenvalues --- 0.52994 0.53828 0.55825 0.56800 0.62002 Eigenvalues --- 0.64409 0.66472 1.29885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.16234671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21703 0.78297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 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-0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 -0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.180521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571576 2.611218 2 9 0 -3.549522 -0.897118 1.751081 3 9 0 -6.947293 -0.978531 -1.464769 4 8 0 -0.786411 0.288431 -1.238368 5 7 0 -2.180520 2.002260 0.773475 6 7 0 1.563255 -1.046933 0.241370 7 7 0 -1.974238 2.736712 -0.338716 8 7 0 -3.798867 3.473458 0.762248 9 7 0 8.678223 0.816135 -1.719455 10 6 0 -1.504054 -0.188475 -0.127710 11 6 0 -0.870762 -1.550157 0.279585 12 6 0 -1.369832 0.828206 1.031392 13 6 0 -2.977507 -0.400400 -0.488770 14 6 0 -0.778387 -2.495468 -0.920787 15 6 0 0.492171 -1.365271 0.895446 16 6 0 -3.933657 -0.749682 0.462339 17 6 0 -3.426575 -0.254432 -1.801821 18 6 0 2.659912 -0.941224 1.072562 19 6 0 -5.271456 -0.949376 0.170842 20 6 0 -4.760807 -0.446799 -2.148055 21 6 0 -3.278474 2.444680 1.407117 22 6 0 2.403262 -1.186816 2.393781 23 6 0 -5.659418 -0.790785 -1.151143 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968126 3.607884 -0.299696 26 6 0 5.148922 -0.668188 1.227450 27 6 0 4.018632 -0.123076 -0.836908 28 6 0 6.363546 -0.309373 0.665067 29 6 0 5.229479 0.236676 -1.409410 30 6 0 6.405820 0.145870 -0.657925 31 6 0 7.664669 0.517236 -1.246614 32 1 0 -1.528610 -1.982810 1.041209 33 1 0 -0.322141 1.130794 1.103921 34 1 0 -1.694220 0.405387 1.982307 35 1 0 -0.109019 -2.071970 -1.670122 36 1 0 -1.764322 -2.646638 -1.366319 37 1 0 -0.385595 -3.463925 -0.603894 38 1 0 -1.010271 1.228966 -1.350753 39 1 0 -2.700461 0.008080 -2.562259 40 1 0 -5.980414 -1.215599 0.944467 41 1 0 -5.107678 -0.334461 -3.168009 42 1 0 -3.645437 1.993855 2.318735 43 1 0 3.080925 -1.154950 3.233784 44 1 0 -3.090136 4.364758 -1.060839 45 1 0 5.128723 -1.036501 2.247617 46 1 0 3.098630 -0.057475 -1.406004 47 1 0 7.280453 -0.384545 1.238707 48 1 0 5.271307 0.588817 -2.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541219 4.239943 6.293880 0.000000 5 N 4.970456 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333119 8.680151 3.081193 4.857630 7 N 5.886855 4.478112 6.308906 2.866075 1.348681 8 N 7.036574 4.487972 5.890025 4.818895 2.187143 9 N 9.348776 12.825662 15.730303 9.491533 11.204191 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567249 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168069 6.375925 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300979 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246552 9.936691 4.327769 5.673035 19 C 6.521846 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603380 21 C 5.810732 3.370369 5.781551 4.225917 1.342661 22 C 1.716613 5.994383 10.117542 5.053996 5.814349 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625234 11.091285 5.126795 6.668628 25 C 7.005993 4.983849 6.182748 4.081637 2.085677 26 C 4.704224 8.717197 12.396079 6.497965 7.813968 27 C 4.970670 8.035781 11.017146 4.839312 6.748323 28 C 6.078994 9.989684 13.496755 7.423093 8.851918 29 C 6.288889 9.399205 12.237384 6.018543 7.924037 30 C 6.759237 10.295629 13.424637 7.217022 8.900580 31 C 8.193567 11.693787 14.689940 8.454180 10.159419 32 H 2.793052 2.401402 6.053976 3.302403 4.046906 33 H 3.272996 3.866165 7.412156 2.532082 2.078995 34 H 3.201772 2.278625 6.433688 3.348216 2.061011 35 H 4.394176 4.992191 6.928186 2.493344 5.182821 36 H 4.823984 3.995740 5.445683 3.096338 5.134607 37 H 3.898086 4.705831 7.069241 3.826667 5.915917 38 H 5.159411 4.537555 6.335161 0.973319 2.545547 39 H 6.413114 4.488339 4.495939 2.344114 3.920996 40 H 6.937539 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437262 42 H 5.662996 2.947737 5.835429 4.871908 2.129291 43 H 2.453564 6.799097 11.075770 6.086032 6.610893 44 H 7.964208 5.983751 6.602390 4.685628 3.126261 45 H 4.431681 8.693556 12.633896 6.992592 8.051845 46 H 4.896165 7.407436 10.088229 3.904010 6.071414 47 H 6.783164 10.854198 14.494494 8.465405 9.768484 48 H 7.114329 9.875737 12.356789 6.181891 8.235025 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911919 12.996075 0.000000 10 C 3.206486 2.970238 4.412249 10.354788 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417807 1.547634 13 C 4.644312 3.297049 4.152885 11.783488 1.531778 14 C 2.988670 5.398571 6.898114 10.051470 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533103 16 C 5.509376 4.078720 4.235921 12.894632 2.562437 17 C 5.449871 3.632754 4.539848 12.152326 2.550115 18 C 1.380113 6.082291 7.829529 6.863216 4.398396 19 C 6.835771 4.971775 4.698909 14.187452 3.855052 20 C 6.786993 4.601458 4.976304 13.505045 3.841220 21 C 6.082159 2.198692 1.321003 12.465560 3.526721 22 C 2.314747 6.482524 7.927575 7.765672 4.756229 23 C 7.360143 5.165639 5.030555 14.438598 4.321718 24 C 2.458449 6.848652 8.758795 5.388414 5.515467 25 C 6.518703 1.322225 1.354963 12.060142 4.072521 26 C 3.738022 8.048952 9.870793 4.831504 6.806516 27 C 2.836383 6.658909 8.752464 4.834542 5.568419 28 C 4.875070 8.933356 10.844071 3.508624 7.908364 29 C 4.220654 7.700006 9.833813 3.510803 6.867603 30 C 5.067736 8.777227 10.827066 2.596135 7.934671 31 C 6.472092 9.932717 12.007807 1.157675 9.263663 32 H 3.327948 4.937273 5.916311 10.937769 2.141638 33 H 3.006860 2.718381 4.206238 9.438061 2.157383 34 H 3.968784 3.301610 3.915499 11.020859 2.200229 35 H 2.738796 5.326828 7.091062 9.249822 2.805835 36 H 4.026970 5.484568 6.791593 11.007372 2.764861 37 H 3.217815 6.406403 7.851372 10.085444 3.493748 38 H 3.786503 2.055906 4.156776 9.704292 1.936180 39 H 5.210822 3.594019 4.926224 11.438432 2.719753 40 H 7.578241 5.772068 5.174902 15.036624 4.716179 41 H 7.525478 5.220675 5.626736 13.909465 4.717079 42 H 6.379053 3.225955 2.153002 13.021774 3.915760 43 H 3.357013 7.311803 8.652294 7.729780 5.766779 44 H 7.255081 2.101720 2.149503 12.309378 4.911041 45 H 4.091174 8.448569 10.111771 5.636388 7.096130 46 H 2.459724 5.889022 8.046382 5.656262 4.778692 47 H 5.841215 9.893422 11.741487 3.485127 8.892305 48 H 4.856243 7.842303 10.040189 3.488463 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401297 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798659 2.529243 3.432120 6.006216 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789943 5.175276 6.508503 24 C 4.935917 5.541430 7.011359 5.306238 3.583361 25 C 5.598205 3.471736 4.012752 6.513956 6.175297 26 C 6.157347 6.691172 8.309992 6.564058 4.720327 27 C 5.214335 5.781957 7.010283 5.352258 4.120683 28 C 7.350058 7.825178 9.412486 7.635518 5.970012 29 C 6.577113 7.061043 8.282998 6.617991 5.506422 30 C 7.530211 7.986247 9.400736 7.658889 6.298234 31 C 8.913865 9.322458 10.708515 8.970381 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016091 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746039 39 H 3.721824 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474500 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941353 2.862580 3.749756 6.234461 5.516274 43 H 4.949678 5.347213 7.150619 5.826812 3.494812 44 H 6.458218 4.454669 4.800696 7.240615 7.035141 45 H 6.334889 6.869320 8.579243 6.860125 4.840876 46 H 4.563484 5.166477 6.154540 4.605486 3.714920 47 H 8.289805 8.737344 10.402412 8.606062 6.867345 48 H 7.047264 7.494744 8.532615 6.957119 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394970 4.195762 6.844026 4.125527 4.816348 22 C 6.639134 7.242887 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743037 1.474997 9.247838 9.114463 25 C 4.527840 4.169418 7.365615 5.127900 4.803186 26 C 9.115113 9.104220 2.508727 10.477584 10.471188 27 C 8.082053 7.508623 2.482249 9.381048 8.882705 28 C 10.308606 10.096287 3.779178 11.663067 11.475355 29 C 9.404223 8.678850 3.761689 10.685202 10.040844 30 C 10.438476 9.906802 4.267105 11.757772 11.281192 31 C 11.791809 11.131910 5.705548 13.095933 12.495376 32 H 2.764045 3.830454 4.316202 3.979249 4.793520 33 H 4.121998 4.472102 3.631374 5.449171 5.724151 34 H 2.942714 4.213792 4.647523 4.232424 5.214410 35 H 4.574242 3.785098 4.058064 5.594651 4.950630 36 H 3.412982 2.945402 5.332019 4.188502 3.798596 37 H 4.592680 4.580768 4.295304 5.549307 5.534435 38 H 3.968442 2.870968 4.904327 5.021765 4.184543 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325097 4.699114 7.065767 3.989987 5.210859 43 H 7.553113 8.277428 2.212196 8.898660 9.537213 44 H 5.402694 4.690327 8.109741 5.874966 5.208096 45 H 9.241008 9.497511 2.735848 10.605863 10.838473 46 H 7.309098 6.540166 2.667728 8.563894 7.903984 47 H 11.246881 11.131136 4.656919 12.609908 12.508636 48 H 9.742274 8.761501 4.632127 10.968193 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762544 8.816470 0.000000 24 C 7.899846 2.538231 9.763688 0.000000 25 C 2.088677 7.687378 5.226500 8.133900 0.000000 26 C 8.985723 3.027863 11.067653 1.400670 9.300722 27 C 8.054611 3.765410 9.706144 1.400365 7.938731 28 C 10.055047 4.409332 12.168896 2.421337 10.166404 29 C 9.230025 4.947534 10.940313 2.420661 8.932930 30 C 10.165356 5.206672 12.111587 2.792280 9.999236 31 C 11.424084 6.621078 13.388477 4.230740 11.113284 32 H 4.774785 4.233518 4.826066 5.696568 5.926727 33 H 3.249327 3.803009 6.104450 4.653474 3.886818 34 H 2.645641 4.415176 5.193470 5.933279 4.133565 35 H 6.317829 4.859049 5.719939 4.845700 6.504868 36 H 5.992171 5.799843 4.319984 6.366726 6.458009 37 H 6.879282 4.684976 5.937876 5.333978 7.534752 38 H 3.772075 5.613354 5.072849 5.600868 3.255330 39 H 4.693299 7.213744 3.374146 7.351669 4.260214 40 H 4.572982 8.508076 2.162195 9.974882 5.821324 41 H 5.656977 9.384787 2.140186 9.782838 5.324189 42 H 1.081181 6.834403 4.883686 8.236853 3.149607 43 H 7.532330 1.079745 9.785387 2.942394 8.471192 44 H 3.132568 8.540012 5.760988 8.749209 1.080316 45 H 9.138163 2.733514 11.313529 2.160887 9.675644 46 H 7.405530 4.024588 8.792389 2.144887 7.173863 47 H 10.932694 5.075907 13.164979 3.406416 11.105834 48 H 9.554967 5.889510 11.091882 3.405840 9.030969 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808256 6.144740 8.076385 7.523524 8.388892 33 H 5.760566 4.917450 6.853107 6.159282 7.024217 34 H 6.967852 6.392490 8.195950 7.711668 8.523428 35 H 6.165426 4.640036 7.103094 5.822145 6.956039 36 H 7.644268 6.331760 8.697791 7.564959 8.663206 37 H 6.465357 5.532881 7.557272 6.772913 7.691349 38 H 6.941324 5.232773 7.797640 6.318430 7.526720 39 H 8.742542 6.938317 9.626662 8.016562 9.304290 40 H 11.146383 10.215078 12.380333 11.546061 12.563441 41 H 11.163748 9.421689 12.094712 10.501222 11.793721 42 H 9.253006 8.554381 10.402846 9.785238 10.644403 43 H 2.922144 4.302859 4.253106 5.302091 5.281332 44 H 9.922142 8.409838 10.686363 9.294007 10.398776 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348089 3.339765 0.000000 34 H 9.900871 2.572271 1.783362 0.000000 35 H 8.204485 3.061781 4.242455 4.689392 0.000000 36 H 9.946371 2.508469 4.738244 4.531343 1.778360 37 H 9.003859 2.491295 4.902254 4.834513 1.775070 38 H 8.704711 4.038027 2.551193 3.500765 3.436630 39 H 10.460692 4.280404 4.511958 4.671558 3.440652 40 H 13.928095 4.518465 6.127564 4.698528 6.484036 41 H 12.944110 5.765787 6.580100 6.222927 5.499926 42 H 11.950340 4.682616 3.642108 2.538436 6.704339 43 H 6.624265 5.171127 4.619719 5.177148 5.921568 44 H 11.423825 6.866483 4.775616 5.185165 7.119674 45 H 4.588548 6.831618 5.976381 6.978681 6.622297 46 H 4.604824 5.577375 4.406061 5.887810 3.796967 47 H 2.671638 8.955057 7.753312 9.040005 8.118681 48 H 2.672689 8.057880 6.640594 8.249622 6.050723 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058457 4.609622 2.411441 0.000000 40 H 5.016277 6.225302 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217104 6.996834 4.581953 5.353539 4.200157 43 H 6.845619 5.663559 6.590821 8.268687 9.346257 44 H 7.142183 8.295277 3.774001 4.624581 6.596616 45 H 7.947776 6.665674 7.467788 9.247820 11.186742 46 H 5.509414 4.938330 4.305932 5.913601 9.449603 47 H 9.680453 8.464398 8.834298 10.687382 13.290140 48 H 7.817176 7.195460 6.406364 7.993921 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137064 0.000000 43 H 10.426379 7.483063 0.000000 44 H 5.531121 4.165461 9.327002 0.000000 45 H 11.601973 9.282996 2.275969 10.376374 0.000000 46 H 8.397909 7.972708 4.767851 7.614205 4.292868 47 H 13.148666 11.233803 4.712737 11.635846 2.464323 48 H 10.445788 10.201531 6.321600 9.276698 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186348772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2129 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2755 1912. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000109 -0.000003008 -0.000001675 2 9 0.000000025 -0.000002325 -0.000000979 3 9 0.000000109 0.000001181 -0.000001148 4 8 -0.000000010 0.000001370 0.000000476 5 7 -0.000000136 -0.000001005 0.000002458 6 7 0.000000007 -0.000000227 -0.000001114 7 7 -0.000000215 0.000000258 0.000003270 8 7 -0.000000324 -0.000001275 0.000004158 9 7 -0.000000028 0.000002623 0.000001234 10 6 -0.000000014 0.000000036 -0.000000184 11 6 0.000000127 -0.000000448 -0.000001699 12 6 -0.000000140 -0.000001353 0.000001028 13 6 0.000000071 0.000000334 -0.000000357 14 6 0.000000205 0.000001020 -0.000002790 15 6 0.000000034 -0.000000998 -0.000001493 16 6 0.000000034 -0.000000850 -0.000000867 17 6 0.000000042 0.000001828 -0.000000220 18 6 0.000000075 -0.000001084 -0.000000908 19 6 0.000000067 -0.000000610 -0.000001066 20 6 0.000000078 0.000002139 -0.000000487 21 6 -0.000000311 -0.000001878 0.000002926 22 6 -0.000000011 -0.000002612 -0.000001171 23 6 0.000000043 0.000000893 -0.000000927 24 6 0.000000041 -0.000000301 -0.000000467 25 6 -0.000000158 0.000000098 0.000004203 26 6 0.000000026 -0.000001089 -0.000000538 27 6 0.000000043 0.000001263 0.000000064 28 6 0.000000058 -0.000000285 -0.000000236 29 6 0.000000098 0.000002025 0.000000513 30 6 0.000000015 0.000001217 0.000000416 31 6 -0.000000149 0.000001947 0.000000945 32 1 0.000000116 -0.000001357 -0.000002220 33 1 -0.000000097 -0.000001335 0.000001428 34 1 -0.000000068 -0.000002446 0.000000575 35 1 0.000000164 0.000001906 -0.000002287 36 1 0.000000208 0.000001441 -0.000003000 37 1 0.000000255 0.000000655 -0.000003917 38 1 -0.000000074 0.000001469 0.000001532 39 1 0.000000032 0.000002770 0.000000073 40 1 0.000000057 -0.000001561 -0.000001421 41 1 0.000000081 0.000003296 -0.000000357 42 1 -0.000000164 -0.000002990 0.000002365 43 1 0.000000012 -0.000003563 -0.000001156 44 1 -0.000000309 0.000000991 0.000005148 45 1 0.000000019 -0.000002263 -0.000000990 46 1 -0.000000003 0.000001845 0.000000111 47 1 -0.000000032 -0.000000931 -0.000000196 48 1 -0.000000007 0.000003188 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001475 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 0.000000021 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 66 DE= -1.36D-11 DEPred=-4.18D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00240 0.00285 0.00388 0.00594 0.00710 Eigenvalues --- 0.00882 0.01077 0.01282 0.01456 0.01510 Eigenvalues --- 0.01717 0.01830 0.01927 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02272 0.02273 0.02281 0.02310 0.02478 Eigenvalues --- 0.02509 0.02726 0.02805 0.03749 0.04033 Eigenvalues --- 0.04749 0.04901 0.05213 0.05544 0.05651 Eigenvalues --- 0.05705 0.05849 0.05996 0.06729 0.06866 Eigenvalues --- 0.07585 0.08247 0.08275 0.09284 0.12658 Eigenvalues --- 0.14635 0.15596 0.15928 0.15989 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16049 0.16091 0.16159 0.16360 0.17190 Eigenvalues --- 0.17698 0.19557 0.21100 0.22027 0.22282 Eigenvalues --- 0.22624 0.23006 0.23461 0.24059 0.24104 Eigenvalues --- 0.24401 0.24706 0.24929 0.25012 0.25213 Eigenvalues --- 0.25524 0.25837 0.25928 0.26435 0.27693 Eigenvalues --- 0.28619 0.28792 0.29386 0.30322 0.31622 Eigenvalues --- 0.32646 0.33419 0.33951 0.34116 0.34494 Eigenvalues --- 0.34561 0.34577 0.34702 0.34923 0.35235 Eigenvalues --- 0.35466 0.35482 0.35521 0.35584 0.35606 Eigenvalues --- 0.35673 0.35760 0.35965 0.36101 0.36288 Eigenvalues --- 0.37099 0.40126 0.40800 0.42169 0.42578 Eigenvalues --- 0.43057 0.44009 0.44799 0.45897 0.46503 Eigenvalues --- 0.46655 0.46742 0.47434 0.47528 0.47736 Eigenvalues --- 0.48001 0.49614 0.49860 0.50328 0.52599 Eigenvalues --- 0.52905 0.53827 0.55637 0.56803 0.62026 Eigenvalues --- 0.64550 0.66216 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.00502352D-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= 2.40092411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 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0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03373 0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86273 D64 -1.27690 -0.00000 0.00000 -0.00000 -0.00000 -1.27691 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0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.721036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571561 2.611223 2 9 0 -3.549526 -0.897121 1.751079 3 9 0 -6.947288 -0.978536 -1.464780 4 8 0 -0.786408 0.288436 -1.238361 5 7 0 -2.180527 2.002261 0.773479 6 7 0 1.563257 -1.046931 0.241372 7 7 0 -1.974243 2.736715 -0.338710 8 7 0 -3.798882 3.473450 0.762244 9 7 0 8.678226 0.816120 -1.719464 10 6 0 -1.504054 -0.188471 -0.127705 11 6 0 -0.870761 -1.550153 0.279590 12 6 0 -1.369837 0.828209 1.031398 13 6 0 -2.977506 -0.400399 -0.488770 14 6 0 -0.778385 -2.495465 -0.920781 15 6 0 0.492172 -1.365265 0.895450 16 6 0 -3.933658 -0.749684 0.462336 17 6 0 -3.426571 -0.254430 -1.801821 18 6 0 2.659914 -0.941219 1.072563 19 6 0 -5.271455 -0.949381 0.170835 20 6 0 -4.760802 -0.446798 -2.148059 21 6 0 -3.278487 2.444674 1.407115 22 6 0 2.403264 -1.186804 2.393784 23 6 0 -5.659414 -0.790788 -1.151150 24 6 0 3.963371 -0.574834 0.487433 25 6 0 -2.968135 3.607882 -0.299695 26 6 0 5.148926 -0.668199 1.227445 27 6 0 4.018632 -0.123068 -0.836907 28 6 0 6.363550 -0.309388 0.665059 29 6 0 5.229479 0.236680 -1.409411 30 6 0 6.405822 0.145863 -0.657930 31 6 0 7.664672 0.517225 -1.246621 32 1 0 -1.528608 -1.982806 1.041215 33 1 0 -0.322147 1.130799 1.103929 34 1 0 -1.694227 0.405389 1.982312 35 1 0 -0.109019 -2.071967 -1.670116 36 1 0 -1.764320 -2.646637 -1.366311 37 1 0 -0.385591 -3.463921 -0.603887 38 1 0 -1.010271 1.228971 -1.350746 39 1 0 -2.700455 0.008085 -2.562257 40 1 0 -5.980415 -1.215606 0.944458 41 1 0 -5.107669 -0.334460 -3.168014 42 1 0 -3.645453 1.993847 2.318731 43 1 0 3.080928 -1.154934 3.233787 44 1 0 -3.090145 4.364756 -1.060838 45 1 0 5.128729 -1.036520 2.247609 46 1 0 3.098629 -0.057459 -1.405999 47 1 0 7.280459 -0.384569 1.238695 48 1 0 5.271306 0.588827 -2.434030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430973 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970452 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333123 8.680150 3.081192 4.857636 7 N 5.886850 4.478114 6.308906 2.866076 1.348681 8 N 7.036572 4.487969 5.890015 4.818893 2.187143 9 N 9.348775 12.825668 15.730300 9.491533 11.204205 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168064 6.375921 2.801968 5.006602 15 C 1.746457 4.157714 7.814462 2.987080 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246557 9.936691 4.327767 5.673041 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603379 21 C 5.810730 3.370367 5.781544 4.225916 1.342661 22 C 1.716613 5.994389 10.117545 5.053991 5.814350 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625240 11.091284 5.126793 6.668638 25 C 7.005988 4.983849 6.182743 4.081635 2.085677 26 C 4.704224 8.717205 12.396079 6.497965 7.813983 27 C 4.970670 8.035785 11.017143 4.839309 6.748329 28 C 6.078994 9.989692 13.496755 7.423093 8.851934 29 C 6.288888 9.399209 12.237380 6.018542 7.924045 30 C 6.759237 10.295635 13.424635 7.217022 8.900592 31 C 8.193566 11.693793 14.689937 8.454180 10.159433 32 H 2.793053 2.401401 6.053979 3.302404 4.046905 33 H 3.272990 3.866166 7.412156 2.532081 2.078995 34 H 3.201771 2.278626 6.433688 3.348216 2.061011 35 H 4.394178 4.992187 6.928180 2.493345 5.182822 36 H 4.823986 3.995734 5.445678 3.096342 5.134607 37 H 3.898090 4.705827 7.069239 3.826669 5.915917 38 H 5.159405 4.537555 6.335161 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437260 42 H 5.662996 2.947733 5.835420 4.871905 2.129291 43 H 2.453564 6.799103 11.075773 6.086026 6.610893 44 H 7.964203 5.983750 6.602385 4.685627 3.126261 45 H 4.431681 8.693565 12.633898 6.992592 8.051861 46 H 4.896164 7.407438 10.088225 3.904006 6.071414 47 H 6.783164 10.854207 14.494494 8.465406 9.768503 48 H 7.114329 9.875741 12.356784 6.181890 8.235031 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911931 12.996095 0.000000 10 C 3.206488 2.970238 4.412246 10.354792 0.000000 11 C 2.485787 4.469587 5.834675 10.038855 1.555997 12 C 3.569780 2.425880 3.601389 10.417819 1.547634 13 C 4.644312 3.297050 4.152878 11.783488 1.531777 14 C 2.988667 5.398573 6.898110 10.051466 2.545149 15 C 1.294750 4.942934 6.468698 8.866098 2.533102 16 C 5.509378 4.078721 4.235915 12.894634 2.562437 17 C 5.449869 3.632754 4.539839 12.152323 2.550115 18 C 1.380113 6.082294 7.829537 6.863216 4.398397 19 C 6.835772 4.971775 4.698901 14.187453 3.855052 20 C 6.786991 4.601458 4.976294 13.505040 3.841220 21 C 6.082166 2.198692 1.321003 12.465579 3.526718 22 C 2.314747 6.482522 7.927579 7.765671 4.756228 23 C 7.360143 5.165639 5.030545 14.438596 4.321718 24 C 2.458449 6.848659 8.758807 5.388413 5.515469 25 C 6.518708 1.322225 1.354964 12.060158 4.072520 26 C 3.738021 8.048964 9.870813 4.831504 6.806520 27 C 2.836384 6.658912 8.752471 4.834542 5.568420 28 C 4.875069 8.933369 10.844092 3.508624 7.908368 29 C 4.220655 7.700012 9.833823 3.510803 6.867604 30 C 5.067736 8.777238 10.827082 2.596135 7.934674 31 C 6.472092 9.932729 12.007825 1.157675 9.263666 32 H 3.327948 4.937272 5.916308 10.937769 2.141638 33 H 3.006869 2.718380 4.206239 9.438075 2.157383 34 H 3.968791 3.301610 3.915499 11.020872 2.200229 35 H 2.738794 5.326830 7.091059 9.249819 2.805835 36 H 4.026968 5.484570 6.791587 11.007369 2.764862 37 H 3.217811 6.406404 7.851368 10.085437 3.493748 38 H 3.786504 2.055907 4.156774 9.704296 1.936180 39 H 5.210819 3.594018 4.926216 11.438426 2.719753 40 H 7.578242 5.772069 5.174895 15.036626 4.716180 41 H 7.525475 5.220674 5.626725 13.909458 4.717079 42 H 6.379060 3.225955 2.153002 13.021794 3.915757 43 H 3.357013 7.311799 8.652297 7.729779 5.766778 44 H 7.255085 2.101720 2.149503 12.309393 4.911039 45 H 4.091172 8.448583 10.111794 5.636388 7.096133 46 H 2.459726 5.889019 8.046381 5.656262 4.778691 47 H 5.841214 9.893438 11.741512 3.485127 8.892309 48 H 4.856244 7.842306 10.040195 3.488462 7.199224 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432115 6.006212 5.384729 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508503 24 C 4.935917 5.541438 7.011360 5.306236 3.583362 25 C 5.598203 3.471736 4.012749 6.513954 6.175297 26 C 6.157346 6.691185 8.309994 6.564053 4.720326 27 C 5.214336 5.781963 7.010282 5.352259 4.120684 28 C 7.350057 7.825191 9.412488 7.635513 5.970011 29 C 6.577114 7.061050 8.282998 6.617991 5.506423 30 C 7.530211 7.986257 9.400737 7.658886 6.298234 31 C 8.913865 9.322469 10.708516 8.970377 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633803 34 H 2.720570 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756336 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596005 5.740927 3.423491 5.335044 6.995179 42 H 4.941350 2.862580 3.749750 6.234455 5.516276 43 H 4.949679 5.347213 7.150620 5.826813 3.494812 44 H 6.458217 4.454669 4.800693 7.240613 7.035141 45 H 6.334887 6.869334 8.579246 6.860117 4.840874 46 H 4.563486 5.166479 6.154537 4.605491 3.714921 47 H 8.289804 8.737358 10.402414 8.606055 6.867344 48 H 7.047266 7.494750 8.532614 6.957121 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394965 4.195756 6.844034 4.125521 4.816340 22 C 6.639137 7.242886 1.368139 7.993697 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114461 25 C 4.527837 4.169412 7.365620 5.127897 4.803180 26 C 9.115117 9.104219 2.508727 10.477588 10.471187 27 C 8.082054 7.508619 2.482249 9.381048 8.882701 28 C 10.308610 10.096286 3.779178 11.663070 11.475353 29 C 9.404224 8.678846 3.761689 10.685202 10.040839 30 C 10.438479 9.906799 4.267105 11.757773 11.281189 31 C 11.791812 11.131907 5.705547 13.095934 12.495372 32 H 2.764047 3.830457 4.316202 3.979251 4.793523 33 H 4.121999 4.472101 3.631381 5.449172 5.724150 34 H 2.942715 4.213792 4.647530 4.232424 5.214410 35 H 4.574237 3.785094 4.058063 5.594645 4.950624 36 H 3.412976 2.945403 5.332017 4.188495 3.798594 37 H 4.592677 4.580768 4.295301 5.549304 5.534434 38 H 3.968442 2.870967 4.904326 5.021765 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325090 4.699107 7.065777 3.989979 5.210850 43 H 7.553117 8.277427 2.212196 8.898665 9.537213 44 H 5.402691 4.690322 8.109745 5.874963 5.208090 45 H 9.241013 9.497510 2.735847 10.605867 10.838472 46 H 7.309098 6.540161 2.667728 8.563892 7.903979 47 H 11.246886 11.131135 4.656919 12.609913 12.508634 48 H 9.742274 8.761497 4.632127 10.968192 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762536 8.816472 0.000000 24 C 7.899858 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226495 8.133909 0.000000 26 C 8.985742 3.027863 11.067654 1.400670 9.300738 27 C 8.054619 3.765409 9.706141 1.400365 7.938735 28 C 10.055068 4.409332 12.168896 2.421337 10.166421 29 C 9.230035 4.947533 10.940310 2.420661 8.932937 30 C 10.165372 5.206672 12.111586 2.792280 9.999250 31 C 11.424102 6.621078 13.388475 4.230740 11.113299 32 H 4.774782 4.233518 4.826068 5.696568 5.926725 33 H 3.249329 3.803009 6.104450 4.653484 3.886818 34 H 2.645641 4.415181 5.193471 5.933289 4.133565 35 H 6.317826 4.859050 5.719933 4.845698 6.504866 36 H 5.992165 5.799844 4.319980 6.366725 6.458006 37 H 6.879278 4.684976 5.937874 5.333973 7.534750 38 H 3.772074 5.613350 5.072849 5.600868 3.255328 39 H 4.693293 7.213740 3.374146 7.351665 4.260209 40 H 4.572977 8.508081 2.162195 9.974885 5.821322 41 H 5.656969 9.384786 2.140186 9.782834 5.324182 42 H 1.081181 6.834410 4.883677 8.236867 3.149607 43 H 7.532335 1.079745 9.785390 2.942394 8.471191 44 H 3.132568 8.540011 5.760984 8.749217 1.080316 45 H 9.138185 2.733516 11.313531 2.160887 9.675662 46 H 7.405531 4.024587 8.792385 2.144887 7.173860 47 H 10.932718 5.075908 13.164980 3.406416 11.105854 48 H 9.554974 5.889509 11.091878 3.405840 9.030973 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076384 7.523525 8.388892 33 H 5.760581 4.917457 6.853123 6.159292 7.024230 34 H 6.967866 6.392497 8.195964 7.711676 8.523440 35 H 6.165421 4.640037 7.103090 5.822146 6.956037 36 H 7.644263 6.331762 8.697786 7.564959 8.663203 37 H 6.465347 5.532881 7.557262 6.772912 7.691343 38 H 6.941328 5.232772 7.797644 6.318431 7.526722 39 H 8.742539 6.938312 9.626658 8.016556 9.304285 40 H 11.146388 10.215079 12.380338 11.546063 12.563443 41 H 11.163744 9.421683 12.094708 10.501215 11.793715 42 H 9.253027 8.554389 10.402868 9.785249 10.644421 43 H 2.922146 4.302857 4.253107 5.302089 5.281331 44 H 9.922156 8.409841 10.686379 9.294013 10.398788 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348103 3.339763 0.000000 34 H 9.900883 2.572269 1.783362 0.000000 35 H 8.204482 3.061781 4.242459 4.689393 0.000000 36 H 9.946368 2.508469 4.738246 4.531341 1.778360 37 H 9.003852 2.491295 4.902256 4.834512 1.775070 38 H 8.704714 4.038027 2.551192 3.500766 3.436632 39 H 10.460687 4.280407 4.511957 4.671558 3.440650 40 H 13.928098 4.518467 6.127565 4.698529 6.484030 41 H 12.944103 5.765790 6.580099 6.222927 5.499921 42 H 11.950358 4.682611 3.642109 2.538436 6.704335 43 H 6.624264 5.171128 4.619717 5.177152 5.921569 44 H 11.423839 6.866482 4.775616 5.185165 7.119672 45 H 4.588548 6.831616 5.976397 6.978697 6.622290 46 H 4.604824 5.577377 4.406064 5.887813 3.796973 47 H 2.671638 8.955055 7.753329 9.040021 8.118675 48 H 2.672688 8.057881 6.640602 8.249628 6.050726 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058461 4.609624 2.411440 0.000000 40 H 5.016269 6.225298 5.995519 4.955059 0.000000 41 H 4.446378 6.218222 4.747152 2.505785 4.295408 42 H 6.217096 6.996829 4.581952 5.353532 4.200150 43 H 6.845620 5.663560 6.590816 8.268683 9.346263 44 H 7.142181 8.295275 3.774000 4.624575 6.596614 45 H 7.947768 6.665661 7.467792 9.247818 11.186749 46 H 5.509419 4.938335 4.305927 5.913595 9.449603 47 H 9.680446 8.464386 8.834303 10.687378 13.290146 48 H 7.817179 7.195462 6.406364 7.993915 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137056 0.000000 43 H 10.426378 7.483071 0.000000 44 H 5.531114 4.165461 9.327000 0.000000 45 H 11.601970 9.283019 2.275974 10.376391 0.000000 46 H 8.397902 7.972710 4.767848 7.614201 4.292868 47 H 13.148662 11.233828 4.712739 11.635866 2.464323 48 H 10.445780 10.201539 6.321598 9.276700 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186404280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1444 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 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 0.000000045 -0.000003033 -0.000001685 2 9 0.000000031 -0.000002311 -0.000000974 3 9 0.000000095 0.000001180 -0.000001140 4 8 -0.000000008 0.000001337 0.000000442 5 7 -0.000000258 -0.000001103 0.000002527 6 7 -0.000000005 -0.000000157 -0.000001039 7 7 -0.000000176 0.000000186 0.000003179 8 7 -0.000000160 -0.000001203 0.000004200 9 7 -0.000000076 0.000002630 0.000001275 10 6 0.000000038 -0.000000005 -0.000000130 11 6 0.000000098 -0.000000397 -0.000001694 12 6 -0.000000087 -0.000001347 0.000001049 13 6 0.000000034 0.000000343 -0.000000414 14 6 0.000000193 0.000001003 -0.000002804 15 6 0.000000173 -0.000001021 -0.000001500 16 6 0.000000030 -0.000000861 -0.000000793 17 6 0.000000013 0.000001823 -0.000000282 18 6 -0.000000021 -0.000001075 -0.000000973 19 6 0.000000015 -0.000000601 -0.000001114 20 6 0.000000072 0.000002130 -0.000000473 21 6 -0.000000226 -0.000001877 0.000002858 22 6 0.000000034 -0.000002669 -0.000001163 23 6 0.000000091 0.000000916 -0.000000913 24 6 0.000000055 -0.000000302 -0.000000457 25 6 -0.000000357 0.000000150 0.000004255 26 6 0.000000055 -0.000001054 -0.000000533 27 6 -0.000000004 0.000001231 0.000000001 28 6 -0.000000047 -0.000000330 -0.000000041 29 6 -0.000000021 0.000001984 0.000000479 30 6 -0.000000044 0.000001219 0.000000424 31 6 0.000000118 0.000002014 0.000000794 32 1 0.000000111 -0.000001350 -0.000002219 33 1 -0.000000097 -0.000001317 0.000001437 34 1 -0.000000080 -0.000002459 0.000000563 35 1 0.000000177 0.000001919 -0.000002292 36 1 0.000000212 0.000001441 -0.000002992 37 1 0.000000260 0.000000659 -0.000003924 38 1 -0.000000069 0.000001489 0.000001546 39 1 0.000000046 0.000002755 0.000000085 40 1 0.000000069 -0.000001556 -0.000001402 41 1 0.000000081 0.000003294 -0.000000359 42 1 -0.000000175 -0.000002963 0.000002342 43 1 0.000000025 -0.000003567 -0.000001153 44 1 -0.000000303 0.000000990 0.000005148 45 1 0.000000019 -0.000002238 -0.000000980 46 1 0.000000022 0.000001819 0.000000113 47 1 0.000000008 -0.000000905 -0.000000168 48 1 -0.000000004 0.000003188 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000047 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 67 DE= 3.82D-11 DEPred=-1.72D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00296 0.00398 0.00621 0.00734 Eigenvalues --- 0.00898 0.01080 0.01309 0.01456 0.01511 Eigenvalues --- 0.01731 0.01832 0.01931 0.02094 0.02121 Eigenvalues --- 0.02150 0.02156 0.02186 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02272 0.02276 0.02281 0.02311 0.02485 Eigenvalues --- 0.02511 0.02746 0.02810 0.03759 0.04044 Eigenvalues --- 0.04748 0.04902 0.05209 0.05546 0.05651 Eigenvalues --- 0.05710 0.05851 0.05995 0.06797 0.06972 Eigenvalues --- 0.07596 0.08258 0.08314 0.09290 0.12667 Eigenvalues --- 0.14640 0.15622 0.15930 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16046 0.16095 0.16181 0.16354 0.17231 Eigenvalues --- 0.17668 0.19623 0.21104 0.22026 0.22292 Eigenvalues --- 0.22630 0.23029 0.23471 0.24057 0.24112 Eigenvalues --- 0.24393 0.24688 0.24929 0.25009 0.25223 Eigenvalues --- 0.25575 0.25788 0.26001 0.26466 0.27724 Eigenvalues --- 0.28660 0.28829 0.29396 0.30450 0.31625 Eigenvalues --- 0.32653 0.33346 0.33955 0.34158 0.34494 Eigenvalues --- 0.34558 0.34577 0.34702 0.34914 0.35234 Eigenvalues --- 0.35470 0.35484 0.35525 0.35588 0.35608 Eigenvalues --- 0.35680 0.35782 0.35962 0.36107 0.36266 Eigenvalues --- 0.37185 0.40108 0.40809 0.42182 0.42586 Eigenvalues --- 0.43063 0.44043 0.44882 0.45906 0.46523 Eigenvalues --- 0.46678 0.46767 0.47438 0.47526 0.47737 Eigenvalues --- 0.48005 0.49659 0.50182 0.50507 0.52543 Eigenvalues --- 0.52902 0.53835 0.55794 0.56791 0.62072 Eigenvalues --- 0.64337 0.66227 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.91756447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59427618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00001 0.00001 3.12557 D5 -2.88203 0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02903 0.00000 0.00000 0.00002 0.00002 3.02906 D9 0.01517 0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02210 0.00000 0.00000 0.00001 0.00001 -1.02209 D11 1.05277 0.00000 0.00000 0.00001 0.00001 1.05278 D12 3.12415 -0.00000 0.00000 0.00001 0.00001 3.12417 D13 1.96262 0.00000 0.00000 0.00004 0.00004 1.96266 D14 -2.24570 0.00000 0.00000 0.00004 0.00004 -2.24566 D15 -0.17431 0.00000 0.00000 0.00004 0.00004 -0.17427 D16 -0.02115 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 -0.00002 -0.00002 -3.01889 D19 0.12805 -0.00000 0.00000 -0.00003 -0.00003 0.12802 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 -0.00000 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D48 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 -0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94768 -0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92829 0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03373 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00002 0.00002 1.86275 D64 -1.27691 0.00000 0.00000 0.00002 0.00002 -1.27689 D65 -2.26087 -0.00000 0.00000 0.00002 0.00002 -2.26086 D66 0.88267 0.00000 0.00000 0.00002 0.00002 0.88269 D67 -0.17236 -0.00000 0.00000 0.00002 0.00002 -0.17234 D68 2.97119 0.00000 0.00000 0.00002 0.00002 2.97121 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95270 -0.00000 0.00000 -0.00008 -0.00008 -2.95278 D90 0.18925 -0.00000 0.00000 -0.00008 -0.00008 0.18917 D91 0.19866 -0.00000 0.00000 -0.00009 -0.00009 0.19857 D92 -2.94258 -0.00000 0.00000 -0.00008 -0.00008 -2.94266 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.455008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744506 -1.571623 2.611199 2 9 0 -3.549513 -0.897118 1.751081 3 9 0 -6.947307 -0.978511 -1.464746 4 8 0 -0.786417 0.288418 -1.238387 5 7 0 -2.180501 2.002252 0.773470 6 7 0 1.563249 -1.046941 0.241362 7 7 0 -1.974228 2.736700 -0.338724 8 7 0 -3.798814 3.473487 0.762283 9 7 0 8.678212 0.816178 -1.719431 10 6 0 -1.504054 -0.188486 -0.127724 11 6 0 -0.870767 -1.550172 0.279565 12 6 0 -1.369819 0.828192 1.031379 13 6 0 -2.977511 -0.400403 -0.488775 14 6 0 -0.778392 -2.495477 -0.920812 15 6 0 0.492165 -1.365293 0.895431 16 6 0 -3.933657 -0.749679 0.462341 17 6 0 -3.426588 -0.254432 -1.801822 18 6 0 2.659904 -0.941239 1.072557 19 6 0 -5.271459 -0.949366 0.170853 20 6 0 -4.760823 -0.446791 -2.148047 21 6 0 -3.278429 2.444696 1.407139 22 6 0 2.403253 -1.186855 2.393772 23 6 0 -5.659429 -0.790772 -1.151129 24 6 0 3.963360 -0.574836 0.487436 25 6 0 -2.968096 3.607895 -0.299681 26 6 0 5.148903 -0.668116 1.227478 27 6 0 4.018634 -0.123137 -0.836927 28 6 0 6.363526 -0.309291 0.665100 29 6 0 5.229481 0.236625 -1.409424 30 6 0 6.405811 0.145891 -0.657914 31 6 0 7.664659 0.517269 -1.246597 32 1 0 -1.528617 -1.982826 1.041187 33 1 0 -0.322125 1.130772 1.103903 34 1 0 -1.694206 0.405373 1.982294 35 1 0 -0.109021 -2.071978 -1.670141 36 1 0 -1.764327 -2.646639 -1.366347 37 1 0 -0.385606 -3.463937 -0.603922 38 1 0 -1.010273 1.228954 -1.350768 39 1 0 -2.700477 0.008077 -2.562265 40 1 0 -5.980412 -1.215585 0.944484 41 1 0 -5.107700 -0.334451 -3.167998 42 1 0 -3.645382 1.993880 2.318765 43 1 0 3.080914 -1.155005 3.233777 44 1 0 -3.090108 4.364772 -1.060820 45 1 0 5.128699 -1.036376 2.247664 46 1 0 3.098641 -0.057590 -1.406042 47 1 0 7.280424 -0.384406 1.238761 48 1 0 5.271316 0.588719 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430956 0.000000 3 F 8.725199 4.679013 0.000000 4 O 4.541233 4.239943 6.293879 0.000000 5 N 4.970463 3.352053 6.051198 2.988021 0.000000 6 N 2.561594 5.333108 8.680153 3.081196 4.857610 7 N 5.886869 4.478107 6.308901 2.866073 1.348681 8 N 7.036575 4.487990 5.890072 4.818909 2.187143 9 N 9.348778 12.825643 15.730309 9.491530 11.204150 10 C 3.804050 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125303 6.347736 2.385730 3.818253 12 C 3.567257 2.871538 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828646 14 C 3.955734 4.168078 6.375936 2.801961 5.006602 15 C 1.746457 4.157702 7.814459 2.987090 4.300974 16 C 5.213290 1.352832 3.584427 3.724948 3.277724 17 C 6.213516 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246536 9.936690 4.327776 5.673016 19 C 6.521835 2.337722 2.341901 4.861447 4.316157 20 C 7.363717 4.107708 2.351667 4.142936 4.603383 21 C 5.810731 3.370386 5.781586 4.225928 1.342661 22 C 1.716613 5.994366 10.117536 5.054008 5.814342 23 C 7.468282 3.589690 1.338743 4.991844 4.858806 24 C 3.983087 7.625217 11.091286 5.126798 6.668600 25 C 7.006001 4.983855 6.182768 4.081645 2.085677 26 C 4.704224 8.717170 12.396077 6.497959 7.813908 27 C 4.970674 8.035775 11.017154 4.839324 6.748328 28 C 6.078994 9.989657 13.496754 7.423086 8.851857 29 C 6.288892 9.399197 12.237392 6.018551 7.924033 30 C 6.759240 10.295611 13.424642 7.217021 8.900544 31 C 8.193569 11.693768 14.689945 8.454178 10.159381 32 H 2.793048 2.401402 6.053969 3.302403 4.046909 33 H 3.273009 3.866162 7.412156 2.532084 2.078996 34 H 3.201773 2.278620 6.433684 3.348216 2.061010 35 H 4.394171 4.992199 6.928204 2.493340 5.182819 36 H 4.823980 3.995757 5.445697 3.096327 5.134609 37 H 3.898078 4.705838 7.069249 3.826665 5.915918 38 H 5.159426 4.537553 6.335161 0.973319 2.545547 39 H 6.413119 4.488339 4.495940 2.344113 3.920999 40 H 6.937523 2.580947 2.606814 5.831341 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437265 42 H 5.662989 2.947766 5.835475 4.871921 2.129291 43 H 2.453564 6.799078 11.075761 6.086047 6.610891 44 H 7.964219 5.983756 6.602410 4.685637 3.126261 45 H 4.431680 8.693524 12.633893 6.992583 8.051764 46 H 4.896169 7.407441 10.088241 3.904037 6.071454 47 H 6.783163 10.854165 14.494490 8.465393 9.768405 48 H 7.114333 9.875735 12.356801 6.181904 8.235041 6 7 8 9 10 6 N 0.000000 7 N 5.212119 0.000000 8 N 7.032591 2.254814 0.000000 9 N 7.611743 10.911885 12.996014 0.000000 10 C 3.206480 2.970235 4.412264 10.354778 0.000000 11 C 2.485787 4.469584 5.834691 10.038855 1.555997 12 C 3.569753 2.425881 3.601390 10.417775 1.547634 13 C 4.644310 3.297046 4.152915 11.783484 1.531778 14 C 2.988677 5.398567 6.898136 10.051479 2.545149 15 C 1.294749 4.942933 6.468695 8.866098 2.533103 16 C 5.509371 4.078714 4.235950 12.894622 2.562437 17 C 5.449875 3.632751 4.539887 12.152332 2.550116 18 C 1.380113 6.082280 7.829502 6.863217 4.398393 19 C 6.835768 4.971769 4.698947 14.187447 3.855052 20 C 6.786998 4.601454 4.976350 13.505054 3.841220 21 C 6.082138 2.198691 1.321003 12.465503 3.526734 22 C 2.314747 6.482527 7.927557 7.765675 4.756230 23 C 7.360145 5.165633 5.030600 14.438602 4.321718 24 C 2.458449 6.848633 8.758756 5.388414 5.515461 25 C 6.518690 1.322225 1.354963 12.060094 4.072530 26 C 3.738028 8.048899 9.870710 4.831503 6.806501 27 C 2.836377 6.658924 8.752466 4.834542 5.568422 28 C 4.875073 8.933301 10.843985 3.508624 7.908349 29 C 4.220650 7.700012 9.833803 3.510803 6.867602 30 C 5.067736 8.777199 10.827013 2.596135 7.934662 31 C 6.472092 9.932686 12.007748 1.157674 9.263653 32 H 3.327948 4.937272 5.916327 10.937770 2.141638 33 H 3.006834 2.718386 4.206231 9.438022 2.157383 34 H 3.968762 3.301610 3.915498 11.020825 2.200228 35 H 2.738801 5.326824 7.091082 9.249829 2.805835 36 H 4.026975 5.484561 6.791623 11.007380 2.764860 37 H 3.217828 6.406400 7.851392 10.085463 3.493748 38 H 3.786501 2.055904 4.156786 9.704280 1.936180 39 H 5.210829 3.594017 4.926259 11.438442 2.719752 40 H 7.578235 5.772062 5.174936 15.036615 4.716179 41 H 7.525486 5.220672 5.626783 13.909482 4.717080 42 H 6.379030 3.225955 2.153001 13.021712 3.915777 43 H 3.357013 7.311813 8.652276 7.729786 5.766783 44 H 7.255070 2.101720 2.149502 12.309332 4.911048 45 H 4.091185 8.448495 10.111661 5.636386 7.096111 46 H 2.459712 5.889076 8.046429 5.656262 4.778706 47 H 5.841220 9.893349 11.741375 3.485128 8.892285 48 H 4.856236 7.842331 10.040206 3.488464 7.199227 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899693 3.067917 0.000000 15 C 1.507002 2.880424 3.858198 2.488045 0.000000 16 C 3.171039 3.063779 1.393136 3.862203 4.489370 17 C 3.541657 3.664614 1.395375 3.579301 4.885264 18 C 3.669506 4.401278 5.874582 4.267442 2.215917 19 C 4.442845 4.372986 2.449217 4.875432 5.823862 20 C 4.716279 4.820087 2.436296 4.643595 6.140056 21 C 4.798669 2.529243 3.432146 6.006234 5.384723 22 C 3.914214 4.489165 6.154690 4.777219 2.434979 23 C 5.055181 5.077906 2.789943 5.175286 6.508501 24 C 4.935918 5.541405 7.011356 5.306246 3.583362 25 C 5.598211 3.471737 4.012767 6.513967 6.175298 26 C 6.157353 6.691124 8.309983 6.564087 4.720331 27 C 5.214329 5.781956 7.010288 5.352242 4.120679 28 C 7.350063 7.825130 9.412476 7.635543 5.970014 29 C 6.577108 7.061036 8.283002 6.617980 5.506419 30 C 7.530211 7.986217 9.400733 7.658898 6.298235 31 C 8.913865 9.322427 10.708511 8.970390 7.718613 32 H 1.095456 2.815517 2.635174 2.162195 2.118054 33 H 2.857972 1.092922 3.454301 4.178197 2.633794 34 H 2.720568 1.090066 2.898677 4.204957 3.016082 35 H 2.157289 4.159183 3.523922 1.090369 2.728184 36 H 2.170188 4.240186 2.699542 1.092437 3.442273 37 H 2.162968 4.697367 4.014533 1.092069 2.724491 38 H 3.225056 2.442234 2.695897 3.756330 3.746044 39 H 3.721824 3.918866 2.131423 3.557606 4.902526 40 H 5.163578 5.044020 3.425809 5.672606 6.474494 41 H 5.596005 5.740928 3.423491 5.335053 6.995183 42 H 4.941368 2.862582 3.749789 6.234485 5.516268 43 H 4.949678 5.347210 7.150618 5.826810 3.494812 44 H 6.458225 4.454671 4.800709 7.240625 7.035144 45 H 6.334903 6.869258 8.579231 6.860170 4.840885 46 H 4.563472 5.166504 6.154553 4.605446 3.714913 47 H 8.289813 8.737283 10.402398 8.606097 6.867349 48 H 7.047255 7.494751 8.532623 6.957094 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624508 6.766029 0.000000 19 C 1.383674 2.788895 7.982459 0.000000 20 C 2.755009 1.391782 8.104565 2.427062 0.000000 21 C 3.394996 4.195793 6.843997 4.125558 4.816382 22 C 6.639124 7.242890 1.368139 7.993683 8.514681 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898992 7.743041 1.474997 9.247831 9.114469 25 C 4.527851 4.169439 7.365599 5.127915 4.803208 26 C 9.115097 9.104221 2.508728 10.477572 10.471191 27 C 8.082053 7.508634 2.482250 9.381050 8.882717 28 C 10.308590 10.096288 3.779179 11.663055 11.475358 29 C 9.404221 8.678861 3.761690 10.685204 10.040856 30 C 10.438467 9.906808 4.267106 11.757766 11.281200 31 C 11.791800 11.131916 5.705549 13.095928 12.495384 32 H 2.764042 3.830449 4.316202 3.979244 4.793513 33 H 4.121997 4.472104 3.631351 5.449171 5.724153 34 H 2.942710 4.213790 4.647500 4.232420 5.214407 35 H 4.574254 3.785110 4.058068 5.594666 4.950646 36 H 3.412997 2.945404 5.332023 4.188520 3.798602 37 H 4.592687 4.580770 4.295315 5.549315 5.534439 38 H 3.968441 2.870968 4.904329 5.021764 4.184543 39 H 3.353083 1.083707 6.545748 3.872542 2.150235 40 H 2.153773 3.871438 8.645619 1.082586 3.412065 41 H 3.837989 2.167713 8.870523 3.398951 1.083164 42 H 3.325135 4.699150 7.065733 3.990031 5.210901 43 H 7.553102 8.277432 2.212197 8.898647 9.537214 44 H 5.402704 4.690347 8.109728 5.874979 5.208118 45 H 9.240988 9.497510 2.735850 10.605847 10.838474 46 H 7.309107 6.540183 2.667729 8.563903 7.904001 47 H 11.246860 11.131134 4.656919 12.609892 12.508637 48 H 9.742277 8.761515 4.632128 10.968198 10.089494 21 22 23 24 25 21 C 0.000000 22 C 6.814918 0.000000 23 C 4.762578 8.816464 0.000000 24 C 7.899806 2.538232 9.763688 0.000000 25 C 2.088677 7.687373 5.226520 8.133872 0.000000 26 C 8.985644 3.027859 11.067649 1.400670 9.300654 27 C 8.054608 3.765417 9.706150 1.400365 7.938742 28 C 10.054967 4.409330 12.168893 2.421337 10.166333 29 C 9.230012 4.947540 10.940320 2.420662 8.932931 30 C 10.165306 5.206675 12.111590 2.792281 9.999197 31 C 11.424029 6.621081 13.388480 4.230741 11.113240 32 H 4.774800 4.233516 4.826059 5.696569 5.926735 33 H 3.249319 3.803005 6.104450 4.653442 3.886817 34 H 2.645639 4.415163 5.193467 5.933251 4.133565 35 H 6.317843 4.859048 5.719956 4.845705 6.504878 36 H 5.992197 5.799844 4.319998 6.366733 6.458021 37 H 6.879298 4.684977 5.937883 5.333993 7.534762 38 H 3.772083 5.613365 5.072849 5.600864 3.255337 39 H 4.693326 7.213752 3.374146 7.351679 4.260235 40 H 4.573010 8.508060 2.162196 9.974872 5.821336 41 H 5.657011 9.384791 2.140186 9.782848 5.324214 42 H 1.081181 6.834375 4.883731 8.236809 3.149606 43 H 7.532310 1.079745 9.785380 2.942397 8.471191 44 H 3.132567 8.540010 5.761007 8.749185 1.080316 45 H 9.138060 2.733505 11.313523 2.160888 9.675552 46 H 7.405568 4.024598 8.792401 2.144887 7.173919 47 H 10.932591 5.075902 13.164973 3.406416 11.105739 48 H 9.554977 5.889517 11.091893 3.405840 9.030997 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808263 6.144734 8.076391 7.523519 8.388893 33 H 5.760506 4.917448 6.853048 6.159273 7.024181 34 H 6.967802 6.392485 8.195901 7.711657 8.523397 35 H 6.165451 4.640017 7.103117 5.822131 6.956046 36 H 7.644294 6.331744 8.697814 7.564946 8.663213 37 H 6.465403 5.532863 7.557314 6.772901 7.691367 38 H 6.941303 5.232790 7.797617 6.318440 7.526711 39 H 8.742548 6.938332 9.626669 8.016576 9.304301 40 H 11.146366 10.215076 12.380316 11.546059 12.563431 41 H 11.163757 9.421705 12.094722 10.501239 11.793735 42 H 9.252923 8.554372 10.402761 9.785219 10.644348 43 H 2.922136 4.302872 4.253102 5.302102 5.281338 44 H 9.922075 8.409855 10.686293 9.294013 10.398738 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348051 3.339768 0.000000 34 H 9.900839 2.572274 1.783362 0.000000 35 H 8.204492 3.061781 4.242446 4.689388 0.000000 36 H 9.946378 2.508471 4.738240 4.531346 1.778361 37 H 9.003877 2.491294 4.902250 4.834512 1.775070 38 H 8.704700 4.038027 2.551195 3.500765 3.436627 39 H 10.460702 4.280398 4.511960 4.671557 3.440662 40 H 13.928086 4.518461 6.127562 4.698523 6.484051 41 H 12.944125 5.765780 6.580102 6.222925 5.499943 42 H 11.950280 4.682637 3.642098 2.538436 6.704358 43 H 6.624271 5.171124 4.619721 5.177138 5.921566 44 H 11.423782 6.866490 4.775616 5.185165 7.119684 45 H 4.588547 6.831633 5.976304 6.978616 6.622339 46 H 4.604824 5.577363 4.406094 5.887829 3.796920 47 H 2.671639 8.955066 7.753239 9.039944 8.118714 48 H 2.672689 8.057870 6.640601 8.249624 6.050694 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948299 4.792830 0.000000 39 H 3.058449 4.609622 2.411442 0.000000 40 H 5.016296 6.225311 5.995518 4.955059 0.000000 41 H 4.446381 6.218226 4.747154 2.505786 4.295409 42 H 6.217140 6.996856 4.581962 5.353569 4.200199 43 H 6.845617 5.663556 6.590837 8.268696 9.346238 44 H 7.142194 8.295287 3.774008 4.624602 6.596627 45 H 7.947819 6.665745 7.467758 9.247826 11.186721 46 H 5.509375 4.938277 4.305976 5.913622 9.449610 47 H 9.680486 8.464456 8.834266 10.687386 13.290118 48 H 7.817149 7.195429 6.406386 7.993939 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137106 0.000000 43 H 10.426382 7.483033 0.000000 44 H 5.531147 4.165460 9.327005 0.000000 45 H 11.601981 9.282887 2.275943 10.376283 0.000000 46 H 8.397927 7.972738 4.767867 7.614268 4.292869 47 H 13.148675 11.233695 4.712728 11.635751 2.464320 48 H 10.445807 10.201535 6.321615 9.276733 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891409 0.0619909 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183300592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2432 726. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000356 -0.000003059 -0.000001542 2 9 -0.000000003 -0.000002333 -0.000001032 3 9 0.000000158 0.000001208 -0.000001121 4 8 0.000000038 0.000001443 0.000000636 5 7 0.000000296 -0.000000850 0.000002572 6 7 0.000000223 -0.000000234 -0.000001371 7 7 -0.000000413 0.000000467 0.000003344 8 7 -0.000000637 -0.000001430 0.000004130 9 7 0.000000158 0.000002673 0.000001090 10 6 -0.000000151 0.000000102 -0.000000368 11 6 0.000000179 -0.000000590 -0.000001748 12 6 -0.000000283 -0.000001422 0.000001013 13 6 0.000000216 0.000000342 -0.000000088 14 6 0.000000262 0.000001166 -0.000002695 15 6 -0.000000394 -0.000000970 -0.000001486 16 6 -0.000000065 -0.000000886 -0.000001100 17 6 0.000000083 0.000001810 -0.000000037 18 6 0.000000393 -0.000001130 -0.000000773 19 6 0.000000250 -0.000000576 -0.000000917 20 6 0.000000098 0.000002140 -0.000000466 21 6 -0.000000589 -0.000001790 0.000003084 22 6 -0.000000200 -0.000002425 -0.000001364 23 6 -0.000000113 0.000000831 -0.000001019 24 6 -0.000000063 -0.000000280 -0.000000566 25 6 0.000000237 0.000000089 0.000003919 26 6 -0.000000335 -0.000001180 -0.000000504 27 6 0.000000058 0.000001135 0.000000510 28 6 0.000000466 -0.000000154 -0.000000442 29 6 0.000000016 0.000002122 0.000000341 30 6 -0.000000134 0.000001121 0.000000606 31 6 -0.000000196 0.000001900 0.000001108 32 1 0.000000111 -0.000001385 -0.000002271 33 1 -0.000000166 -0.000001361 0.000001369 34 1 0.000000031 -0.000002405 0.000000560 35 1 0.000000127 0.000001862 -0.000002292 36 1 0.000000188 0.000001453 -0.000003023 37 1 0.000000256 0.000000608 -0.000003887 38 1 -0.000000075 0.000001396 0.000001488 39 1 -0.000000026 0.000002744 0.000000008 40 1 0.000000006 -0.000001546 -0.000001500 41 1 0.000000076 0.000003287 -0.000000351 42 1 -0.000000070 -0.000003121 0.000002452 43 1 -0.000000055 -0.000003573 -0.000001182 44 1 -0.000000277 0.000000975 0.000005129 45 1 0.000000010 -0.000002285 -0.000001068 46 1 -0.000000043 0.000001863 0.000000123 47 1 -0.000000059 -0.000000931 -0.000000287 48 1 0.000000054 0.000003179 0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000095 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 68 DE= 2.73D-11 DEPred=-3.46D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00235 0.00284 0.00389 0.00602 0.00724 Eigenvalues --- 0.00884 0.01077 0.01293 0.01458 0.01511 Eigenvalues --- 0.01718 0.01831 0.01929 0.02093 0.02122 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02226 0.02238 0.02256 Eigenvalues --- 0.02273 0.02275 0.02281 0.02312 0.02478 Eigenvalues --- 0.02509 0.02739 0.02808 0.03755 0.04038 Eigenvalues --- 0.04764 0.04902 0.05213 0.05546 0.05651 Eigenvalues --- 0.05703 0.05848 0.05991 0.06680 0.06902 Eigenvalues --- 0.07587 0.08263 0.08295 0.09285 0.12658 Eigenvalues --- 0.14637 0.15589 0.15929 0.15992 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16052 0.16092 0.16174 0.16372 0.17227 Eigenvalues --- 0.17683 0.19570 0.21100 0.22027 0.22284 Eigenvalues --- 0.22627 0.22987 0.23455 0.24061 0.24104 Eigenvalues --- 0.24405 0.24703 0.24929 0.25011 0.25217 Eigenvalues --- 0.25551 0.25833 0.25964 0.26466 0.27695 Eigenvalues --- 0.28616 0.28783 0.29391 0.30400 0.31623 Eigenvalues --- 0.32647 0.33413 0.33961 0.34138 0.34494 Eigenvalues --- 0.34563 0.34577 0.34703 0.34922 0.35233 Eigenvalues --- 0.35469 0.35483 0.35525 0.35588 0.35608 Eigenvalues --- 0.35679 0.35778 0.35962 0.36107 0.36274 Eigenvalues --- 0.37146 0.40105 0.40822 0.42174 0.42587 Eigenvalues --- 0.43057 0.44016 0.44797 0.45914 0.46487 Eigenvalues --- 0.46661 0.46755 0.47439 0.47526 0.47742 Eigenvalues --- 0.48010 0.49633 0.50194 0.50259 0.52549 Eigenvalues --- 0.52900 0.53840 0.55787 0.56822 0.62064 Eigenvalues --- 0.64530 0.66431 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.24811194D-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: 0.38823 0.61177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.721178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571587 2.611213 2 9 0 -3.549520 -0.897116 1.751081 3 9 0 -6.947296 -0.978522 -1.464763 4 8 0 -0.786412 0.288428 -1.238373 5 7 0 -2.180515 2.002257 0.773475 6 7 0 1.563254 -1.046937 0.241367 7 7 0 -1.974237 2.736708 -0.338717 8 7 0 -3.798855 3.473462 0.762260 9 7 0 8.678220 0.816147 -1.719449 10 6 0 -1.504053 -0.188478 -0.127713 11 6 0 -0.870764 -1.550162 0.279579 12 6 0 -1.369828 0.828202 1.031389 13 6 0 -2.977508 -0.400400 -0.488771 14 6 0 -0.778388 -2.495470 -0.920795 15 6 0 0.492169 -1.365278 0.895441 16 6 0 -3.933657 -0.749680 0.462339 17 6 0 -3.426578 -0.254432 -1.801822 18 6 0 2.659910 -0.941228 1.072560 19 6 0 -5.271457 -0.949371 0.170844 20 6 0 -4.760811 -0.446795 -2.148053 21 6 0 -3.278462 2.444682 1.407125 22 6 0 2.403259 -1.186825 2.393779 23 6 0 -5.659421 -0.790779 -1.151140 24 6 0 3.963367 -0.574836 0.487434 25 6 0 -2.968121 3.607885 -0.299690 26 6 0 5.148917 -0.668166 1.227459 27 6 0 4.018633 -0.123096 -0.836914 28 6 0 6.363540 -0.309348 0.665077 29 6 0 5.229480 0.236658 -1.409415 30 6 0 6.405817 0.145875 -0.657922 31 6 0 7.664666 0.517245 -1.246609 32 1 0 -1.528612 -1.982815 1.041202 33 1 0 -0.322136 1.130788 1.103915 34 1 0 -1.694214 0.405383 1.982304 35 1 0 -0.109019 -2.071972 -1.670128 36 1 0 -1.764323 -2.646637 -1.366328 37 1 0 -0.385599 -3.463928 -0.603903 38 1 0 -1.010272 1.228962 -1.350757 39 1 0 -2.700464 0.008079 -2.562261 40 1 0 -5.980414 -1.215592 0.944471 41 1 0 -5.107682 -0.334457 -3.168007 42 1 0 -3.645421 1.993858 2.318745 43 1 0 3.080921 -1.154963 3.233783 44 1 0 -3.090134 4.364759 -1.060833 45 1 0 5.128716 -1.036462 2.247631 46 1 0 3.098634 -0.057512 -1.406016 47 1 0 7.280445 -0.384502 1.238723 48 1 0 5.271310 0.588784 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970455 3.352052 6.051195 2.988021 0.000000 6 N 2.561594 5.333117 8.680151 3.081194 4.857626 7 N 5.886857 4.478108 6.308901 2.866075 1.348681 8 N 7.036571 4.487971 5.890032 4.818899 2.187143 9 N 9.348776 12.825657 15.730304 9.491532 11.204180 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567249 2.871539 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168073 6.375928 2.801965 5.006602 15 C 1.746457 4.157709 7.814461 2.987085 4.300977 16 C 5.213297 1.352832 3.584427 3.724949 3.277723 17 C 6.213515 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246548 9.936691 4.327771 5.673030 19 C 6.521843 2.337722 2.341901 4.861447 4.316155 20 C 7.363719 4.107707 2.351667 4.142936 4.603381 21 C 5.810728 3.370369 5.781558 4.225920 1.342661 22 C 1.716613 5.994378 10.117540 5.053998 5.814345 23 C 7.468288 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625230 11.091285 5.126795 6.668621 25 C 7.005993 4.983846 6.182747 4.081639 2.085677 26 C 4.704224 8.717190 12.396078 6.497963 7.813951 27 C 4.970671 8.035781 11.017148 4.839315 6.748327 28 C 6.078994 9.989677 13.496755 7.423090 8.851901 29 C 6.288890 9.399203 12.237386 6.018545 7.924038 30 C 6.759238 10.295624 13.424638 7.217022 8.900570 31 C 8.193567 11.693782 14.689941 8.454179 10.159409 32 H 2.793051 2.401404 6.053975 3.302403 4.046907 33 H 3.272998 3.866165 7.412156 2.532081 2.078995 34 H 3.201769 2.278624 6.433688 3.348215 2.061011 35 H 4.394175 4.992194 6.928192 2.493343 5.182821 36 H 4.823984 3.995746 5.445687 3.096335 5.134607 37 H 3.898086 4.705834 7.069244 3.826667 5.915917 38 H 5.159414 4.537553 6.335159 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920999 40 H 6.937535 2.580948 2.606813 5.831341 4.982271 41 H 8.317335 5.190557 2.588443 4.773348 5.437263 42 H 5.662990 2.947741 5.835440 4.871911 2.129291 43 H 2.453564 6.799091 11.075767 6.086035 6.610889 44 H 7.964210 5.983747 6.602387 4.685630 3.126261 45 H 4.431681 8.693547 12.633895 6.992589 8.051820 46 H 4.896166 7.407439 10.088232 3.904018 6.071429 47 H 6.783164 10.854189 14.494493 8.465401 9.768461 48 H 7.114330 9.875738 12.356792 6.181895 8.235033 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611742 10.911912 12.996061 0.000000 10 C 3.206485 2.970237 4.412252 10.354785 0.000000 11 C 2.485787 4.469585 5.834680 10.038855 1.555997 12 C 3.569768 2.425880 3.601389 10.417798 1.547634 13 C 4.644311 3.297046 4.152890 11.783486 1.531778 14 C 2.988671 5.398570 6.898119 10.051472 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533102 16 C 5.509376 4.078715 4.235923 12.894629 2.562437 17 C 5.449872 3.632752 4.539856 12.152327 2.550115 18 C 1.380113 6.082289 7.829522 6.863216 4.398395 19 C 6.835771 4.971769 4.698912 14.187450 3.855052 20 C 6.786994 4.601455 4.976313 13.505046 3.841220 21 C 6.082154 2.198692 1.321003 12.465546 3.526724 22 C 2.314747 6.482524 7.927569 7.765673 4.756228 23 C 7.360144 5.165634 5.030561 14.438598 4.321718 24 C 2.458449 6.848648 8.758786 5.388414 5.515465 25 C 6.518701 1.322225 1.354963 12.060132 4.072522 26 C 3.738024 8.048937 9.870771 4.831504 6.806512 27 C 2.836381 6.658917 8.752468 4.834542 5.568420 28 C 4.875071 8.933341 10.844048 3.508624 7.908360 29 C 4.220653 7.700012 9.833814 3.510803 6.867603 30 C 5.067736 8.777222 10.827053 2.596135 7.934669 31 C 6.472092 9.932711 12.007793 1.157675 9.263660 32 H 3.327948 4.937272 5.916314 10.937769 2.141638 33 H 3.006854 2.718383 4.206236 9.438050 2.157383 34 H 3.968777 3.301610 3.915499 11.020848 2.200229 35 H 2.738796 5.326828 7.091067 9.249823 2.805835 36 H 4.026971 5.484565 6.791599 11.007374 2.764861 37 H 3.217818 6.406402 7.851376 10.085450 3.493748 38 H 3.786504 2.055906 4.156779 9.704289 1.936180 39 H 5.210823 3.594019 4.926234 11.438433 2.719753 40 H 7.578240 5.772062 5.174903 15.036621 4.716179 41 H 7.525480 5.220672 5.626746 13.909469 4.717079 42 H 6.379046 3.225955 2.153001 13.021757 3.915764 43 H 3.357013 7.311804 8.652287 7.729782 5.766779 44 H 7.255080 2.101720 2.149503 12.309369 4.911041 45 H 4.091177 8.448548 10.111739 5.636387 7.096124 46 H 2.459720 5.889042 8.046400 5.656262 4.778696 47 H 5.841217 9.893402 11.741456 3.485127 8.892299 48 H 4.856241 7.842316 10.040199 3.488462 7.199224 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862197 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401291 5.874584 4.267438 2.215917 19 C 4.442846 4.372987 2.449217 4.875425 5.823865 20 C 4.716279 4.820087 2.436296 4.643589 6.140054 21 C 4.798661 2.529243 3.432125 6.006220 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175279 6.508502 24 C 4.935917 5.541423 7.011358 5.306240 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175297 26 C 6.157349 6.691158 8.309989 6.564067 4.720328 27 C 5.214333 5.781958 7.010284 5.352252 4.120682 28 C 7.350060 7.825164 9.412483 7.635526 5.970013 29 C 6.577112 7.061042 8.282999 6.617987 5.506421 30 C 7.530211 7.986238 9.400735 7.658891 6.298234 31 C 8.913865 9.322449 10.708513 8.970383 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720569 1.090066 2.898680 4.204958 3.016087 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442234 2.695896 3.756333 3.746041 39 H 3.721823 3.918866 2.131423 3.557604 4.902522 40 H 5.163579 5.044021 3.425809 5.672599 6.474499 41 H 5.596004 5.740928 3.423491 5.335047 6.995180 42 H 4.941356 2.862581 3.749764 6.234466 5.516271 43 H 4.949678 5.347209 7.150618 5.826813 3.494812 44 H 6.458219 4.454669 4.800696 7.240616 7.035142 45 H 6.334893 6.869301 8.579239 6.860139 4.840879 46 H 4.563480 5.166486 6.154544 4.605473 3.714918 47 H 8.289808 8.737325 10.402407 8.606073 6.867346 48 H 7.047262 7.494747 8.532617 6.957111 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394973 4.195770 6.844018 4.125532 4.816356 22 C 6.639131 7.242887 1.368139 7.993690 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247836 9.114464 25 C 4.527838 4.169421 7.365612 5.127898 4.803188 26 C 9.115108 9.104220 2.508727 10.477581 10.471188 27 C 8.082053 7.508625 2.482249 9.381049 8.882708 28 C 10.308602 10.096287 3.779179 11.663064 11.475355 29 C 9.404223 8.678853 3.761690 10.685203 10.040847 30 C 10.438474 9.906803 4.267105 11.757770 11.281194 31 C 11.791807 11.131911 5.705548 13.095932 12.495377 32 H 2.764045 3.830452 4.316202 3.979249 4.793518 33 H 4.121998 4.472102 3.631368 5.449171 5.724151 34 H 2.942714 4.213793 4.647514 4.232424 5.214411 35 H 4.574246 3.785101 4.058065 5.594656 4.950634 36 H 3.412987 2.945402 5.332020 4.188508 3.798597 37 H 4.592683 4.580767 4.295308 5.549310 5.534435 38 H 3.968441 2.870967 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325105 4.699125 7.065756 3.989996 5.210871 43 H 7.553110 8.277428 2.212197 8.898656 9.537212 44 H 5.402691 4.690329 8.109739 5.874962 5.208096 45 H 9.241002 9.497510 2.735848 10.605858 10.838473 46 H 7.309101 6.540170 2.667728 8.563897 7.903988 47 H 11.246875 11.131134 4.656919 12.609904 12.508636 48 H 9.742275 8.761505 4.632127 10.968195 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762550 8.816468 0.000000 24 C 7.899835 2.538231 9.763687 0.000000 25 C 2.088677 7.687376 5.226500 8.133895 0.000000 26 C 8.985700 3.027862 11.067652 1.400670 9.300704 27 C 8.054613 3.765412 9.706145 1.400365 7.938738 28 C 10.055025 4.409331 12.168895 2.421337 10.166386 29 C 9.230024 4.947536 10.940315 2.420661 8.932935 30 C 10.165343 5.206673 12.111588 2.792281 9.999228 31 C 11.424070 6.621079 13.388478 4.230740 11.113275 32 H 4.774788 4.233518 4.826064 5.696569 5.926728 33 H 3.249326 3.803006 6.104450 4.653465 3.886818 34 H 2.645640 4.415169 5.193471 5.933269 4.133565 35 H 6.317833 4.859049 5.719944 4.845701 6.504870 36 H 5.992177 5.799844 4.319989 6.366728 6.458010 37 H 6.879285 4.684978 5.937878 5.333983 7.534753 38 H 3.772078 5.613356 5.072848 5.600868 3.255332 39 H 4.693308 7.213744 3.374146 7.351671 4.260219 40 H 4.572985 8.508072 2.162195 9.974880 5.821320 41 H 5.656986 9.384787 2.140186 9.782840 5.324192 42 H 1.081181 6.834392 4.883698 8.236841 3.149607 43 H 7.532322 1.079745 9.785385 2.942395 8.471190 44 H 3.132568 8.540011 5.760986 8.749205 1.080316 45 H 9.138132 2.733512 11.313528 2.160887 9.675618 46 H 7.405544 4.024591 8.792392 2.144887 7.173884 47 H 10.932664 5.075905 13.164977 3.406416 11.105808 48 H 9.554973 5.889512 11.091885 3.405840 9.030983 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144738 8.076387 7.523523 8.388892 33 H 5.760548 4.917450 6.853089 6.159280 7.024206 34 H 6.967836 6.392488 8.195934 7.711664 8.523418 35 H 6.165433 4.640029 7.103101 5.822140 6.956041 36 H 7.644276 6.331755 8.697798 7.564954 8.663207 37 H 6.465372 5.532875 7.557285 6.772909 7.691354 38 H 6.941318 5.232780 7.797634 6.318434 7.526718 39 H 8.742543 6.938320 9.626663 8.016565 9.304292 40 H 11.146379 10.215078 12.380329 11.546061 12.563438 41 H 11.163749 9.421693 12.094714 10.501226 11.793724 42 H 9.252981 8.554380 10.402821 9.785234 10.644388 43 H 2.922142 4.302863 4.253105 5.302094 5.281333 44 H 9.922125 8.409848 10.686346 9.294014 10.398769 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348078 3.339767 0.000000 34 H 9.900861 2.572272 1.783362 0.000000 35 H 8.204486 3.061781 4.242453 4.689391 0.000000 36 H 9.946372 2.508470 4.738243 4.531344 1.778360 37 H 9.003864 2.491294 4.902254 4.834512 1.775070 38 H 8.704708 4.038027 2.551193 3.500766 3.436630 39 H 10.460694 4.280402 4.511958 4.671559 3.440654 40 H 13.928093 4.518465 6.127564 4.698528 6.484041 41 H 12.944113 5.765784 6.580100 6.222928 5.499930 42 H 11.950323 4.682620 3.642105 2.538436 6.704344 43 H 6.624267 5.171126 4.619718 5.177141 5.921568 44 H 11.423817 6.866483 4.775616 5.185165 7.119676 45 H 4.588547 6.831623 5.976357 6.978660 6.622310 46 H 4.604824 5.577372 4.406073 5.887816 3.796952 47 H 2.671638 8.955060 7.753290 9.039985 8.118691 48 H 2.672689 8.057877 6.640598 8.249623 6.050713 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792831 0.000000 39 H 3.058452 4.609620 2.411441 0.000000 40 H 5.016284 6.225306 5.995517 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217113 6.996839 4.581956 5.353549 4.200166 43 H 6.845619 5.663560 6.590825 8.268688 9.346252 44 H 7.142183 8.295278 3.774003 4.624586 6.596611 45 H 7.947789 6.665696 7.467779 9.247821 11.186737 46 H 5.509401 4.938313 4.305947 5.913606 9.449606 47 H 9.680463 8.464417 8.834289 10.687382 13.290134 48 H 7.817167 7.195450 6.406373 7.993925 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426378 7.483051 0.000000 44 H 5.531123 4.165460 9.327002 0.000000 45 H 11.601974 9.282962 2.275962 10.376349 0.000000 46 H 8.397913 7.972719 4.767855 7.614229 4.292868 47 H 13.148668 11.233770 4.712735 11.635821 2.464322 48 H 10.445792 10.201535 6.321605 9.276714 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187453007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000111 -0.000003025 -0.000001656 2 9 0.000000026 -0.000002319 -0.000000998 3 9 0.000000100 0.000001180 -0.000001147 4 8 0.000000012 0.000001366 0.000000496 5 7 -0.000000091 -0.000000974 0.000002495 6 7 -0.000000036 -0.000000188 -0.000001094 7 7 -0.000000285 0.000000261 0.000003272 8 7 -0.000000288 -0.000001227 0.000004187 9 7 -0.000000040 0.000002626 0.000001249 10 6 -0.000000022 0.000000048 -0.000000215 11 6 0.000000148 -0.000000455 -0.000001700 12 6 -0.000000161 -0.000001343 0.000001021 13 6 0.000000071 0.000000318 -0.000000317 14 6 0.000000216 0.000001020 -0.000002778 15 6 0.000000088 -0.000001002 -0.000001537 16 6 0.000000043 -0.000000867 -0.000000856 17 6 0.000000026 0.000001830 -0.000000240 18 6 0.000000080 -0.000001090 -0.000000932 19 6 0.000000066 -0.000000604 -0.000001061 20 6 0.000000086 0.000002139 -0.000000491 21 6 -0.000000341 -0.000001917 0.000002901 22 6 -0.000000017 -0.000002613 -0.000001177 23 6 0.000000042 0.000000894 -0.000000941 24 6 0.000000076 -0.000000303 -0.000000436 25 6 -0.000000129 0.000000088 0.000004140 26 6 -0.000000022 -0.000001089 -0.000000524 27 6 0.000000009 0.000001236 0.000000091 28 6 0.000000039 -0.000000313 -0.000000135 29 6 0.000000027 0.000002028 0.000000439 30 6 -0.000000026 0.000001201 0.000000437 31 6 -0.000000007 0.000001986 0.000000868 32 1 0.000000100 -0.000001354 -0.000002215 33 1 -0.000000099 -0.000001338 0.000001423 34 1 -0.000000062 -0.000002456 0.000000592 35 1 0.000000160 0.000001904 -0.000002288 36 1 0.000000201 0.000001443 -0.000003001 37 1 0.000000252 0.000000658 -0.000003917 38 1 -0.000000075 0.000001463 0.000001530 39 1 0.000000023 0.000002764 0.000000074 40 1 0.000000051 -0.000001559 -0.000001417 41 1 0.000000084 0.000003292 -0.000000351 42 1 -0.000000159 -0.000003006 0.000002396 43 1 0.000000010 -0.000003567 -0.000001161 44 1 -0.000000307 0.000001000 0.000005147 45 1 0.000000020 -0.000002242 -0.000001015 46 1 0.000000003 0.000001833 0.000000110 47 1 -0.000000009 -0.000000913 -0.000000193 48 1 0.000000006 0.000003183 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000024 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 69 DE= -2.14D-11 DEPred=-4.72D-11 R= 4.53D-01 Trust test= 4.53D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00183 0.00292 0.00394 0.00607 0.00732 Eigenvalues --- 0.00896 0.01077 0.01311 0.01457 0.01513 Eigenvalues --- 0.01728 0.01833 0.01929 0.02093 0.02121 Eigenvalues --- 0.02150 0.02156 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02226 0.02238 0.02256 Eigenvalues --- 0.02273 0.02277 0.02281 0.02312 0.02482 Eigenvalues --- 0.02510 0.02746 0.02808 0.03761 0.04043 Eigenvalues --- 0.04750 0.04903 0.05214 0.05546 0.05651 Eigenvalues --- 0.05709 0.05853 0.06005 0.06763 0.06955 Eigenvalues --- 0.07589 0.08267 0.08301 0.09290 0.12666 Eigenvalues --- 0.14640 0.15624 0.15931 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16051 0.16096 0.16185 0.16383 0.17243 Eigenvalues --- 0.17676 0.19602 0.21102 0.22027 0.22294 Eigenvalues --- 0.22633 0.23047 0.23472 0.24063 0.24111 Eigenvalues --- 0.24390 0.24698 0.24929 0.25011 0.25222 Eigenvalues --- 0.25585 0.25813 0.25987 0.26465 0.27714 Eigenvalues --- 0.28642 0.28869 0.29396 0.30449 0.31628 Eigenvalues --- 0.32641 0.33409 0.33969 0.34157 0.34494 Eigenvalues --- 0.34560 0.34577 0.34700 0.34923 0.35233 Eigenvalues --- 0.35470 0.35484 0.35527 0.35590 0.35608 Eigenvalues --- 0.35684 0.35794 0.35963 0.36111 0.36273 Eigenvalues --- 0.37186 0.40109 0.40836 0.42174 0.42586 Eigenvalues --- 0.43065 0.44049 0.44888 0.45912 0.46555 Eigenvalues --- 0.46673 0.46765 0.47439 0.47526 0.47744 Eigenvalues --- 0.48014 0.49646 0.50286 0.50436 0.52587 Eigenvalues --- 0.52907 0.53842 0.55878 0.56830 0.62166 Eigenvalues --- 0.64468 0.66450 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.82999342D-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: 0.89773 0.10227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.112278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571586 2.611213 2 9 0 -3.549522 -0.897119 1.751079 3 9 0 -6.947295 -0.978524 -1.464769 4 8 0 -0.786411 0.288430 -1.238371 5 7 0 -2.180516 2.002257 0.773478 6 7 0 1.563254 -1.046936 0.241367 7 7 0 -1.974238 2.736709 -0.338713 8 7 0 -3.798855 3.473463 0.762265 9 7 0 8.678220 0.816143 -1.719452 10 6 0 -1.504053 -0.188477 -0.127712 11 6 0 -0.870764 -1.550161 0.279579 12 6 0 -1.369830 0.828201 1.031391 13 6 0 -2.977508 -0.400400 -0.488772 14 6 0 -0.778388 -2.495469 -0.920795 15 6 0 0.492169 -1.365277 0.895442 16 6 0 -3.933658 -0.749681 0.462337 17 6 0 -3.426576 -0.254430 -1.801822 18 6 0 2.659910 -0.941227 1.072560 19 6 0 -5.271457 -0.949373 0.170841 20 6 0 -4.760809 -0.446794 -2.148055 21 6 0 -3.278463 2.444682 1.407129 22 6 0 2.403259 -1.186824 2.393779 23 6 0 -5.659420 -0.790780 -1.151144 24 6 0 3.963367 -0.574835 0.487433 25 6 0 -2.968122 3.607887 -0.299685 26 6 0 5.148916 -0.668159 1.227460 27 6 0 4.018634 -0.123104 -0.836918 28 6 0 6.363540 -0.309342 0.665078 29 6 0 5.229481 0.236649 -1.409419 30 6 0 6.405818 0.145873 -0.657924 31 6 0 7.664666 0.517242 -1.246612 32 1 0 -1.528612 -1.982815 1.041203 33 1 0 -0.322137 1.130788 1.103919 34 1 0 -1.694217 0.405381 1.982306 35 1 0 -0.109019 -2.071970 -1.670128 36 1 0 -1.764323 -2.646636 -1.366328 37 1 0 -0.385598 -3.463927 -0.603903 38 1 0 -1.010272 1.228964 -1.350754 39 1 0 -2.700462 0.008082 -2.562260 40 1 0 -5.980415 -1.215595 0.944467 41 1 0 -5.107679 -0.334455 -3.168009 42 1 0 -3.645422 1.993858 2.318749 43 1 0 3.080922 -1.154962 3.233783 44 1 0 -3.090133 4.364762 -1.060827 45 1 0 5.128715 -1.036448 2.247635 46 1 0 3.098636 -0.057526 -1.406021 47 1 0 7.280443 -0.384490 1.238726 48 1 0 5.271312 0.588769 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970454 3.352053 6.051197 2.988021 0.000000 6 N 2.561594 5.333118 8.680151 3.081193 4.857627 7 N 5.886856 4.478108 6.308902 2.866075 1.348681 8 N 7.036570 4.487974 5.890037 4.818900 2.187143 9 N 9.348776 12.825659 15.730302 9.491531 11.204183 10 C 3.804044 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125303 6.347736 2.385729 3.818254 12 C 3.567248 2.871540 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168071 6.375927 2.801966 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246549 9.936690 4.327769 5.673031 19 C 6.521845 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107708 2.351667 4.142936 4.603382 21 C 5.810728 3.370372 5.781562 4.225921 1.342661 22 C 1.716613 5.994380 10.117541 5.053996 5.814345 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625232 11.091285 5.126794 6.668623 25 C 7.005992 4.983848 6.182750 4.081640 2.085677 26 C 4.704224 8.717191 12.396078 6.497961 7.813949 27 C 4.970672 8.035783 11.017147 4.839316 6.748333 28 C 6.078994 9.989678 13.496754 7.423088 8.851900 29 C 6.288890 9.399206 12.237384 6.018546 7.924044 30 C 6.759238 10.295626 13.424637 7.217021 8.900573 31 C 8.193567 11.693784 14.689939 8.454178 10.159412 32 H 2.793052 2.401403 6.053975 3.302403 4.046906 33 H 3.272996 3.866165 7.412156 2.532081 2.078995 34 H 3.201769 2.278624 6.433688 3.348215 2.061011 35 H 4.394176 4.992193 6.928190 2.493344 5.182822 36 H 4.823984 3.995744 5.445685 3.096336 5.134607 37 H 3.898087 4.705832 7.069242 3.826667 5.915918 38 H 5.159413 4.537554 6.335159 0.973319 2.545549 39 H 6.413114 4.488339 4.495939 2.344114 3.920999 40 H 6.937537 2.580948 2.606813 5.831341 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437263 42 H 5.662990 2.947744 5.835445 4.871912 2.129291 43 H 2.453564 6.799094 11.075768 6.086033 6.610889 44 H 7.964208 5.983748 6.602391 4.685631 3.126261 45 H 4.431681 8.693548 12.633896 6.992586 8.051816 46 H 4.896166 7.407442 10.088231 3.904021 6.071439 47 H 6.783164 10.854190 14.494492 8.465398 9.768458 48 H 7.114330 9.875741 12.356790 6.181897 8.235042 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911915 12.996064 0.000000 10 C 3.206485 2.970237 4.412253 10.354786 0.000000 11 C 2.485787 4.469585 5.834681 10.038855 1.555997 12 C 3.569770 2.425880 3.601389 10.417801 1.547634 13 C 4.644311 3.297046 4.152893 11.783486 1.531778 14 C 2.988671 5.398570 6.898120 10.051471 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078715 4.235927 12.894629 2.562437 17 C 5.449871 3.632752 4.539859 12.152325 2.550115 18 C 1.380113 6.082289 7.829523 6.863216 4.398395 19 C 6.835771 4.971770 4.698916 14.187450 3.855052 20 C 6.786993 4.601455 4.976318 13.505044 3.841220 21 C 6.082155 2.198692 1.321003 12.465549 3.526725 22 C 2.314747 6.482523 7.927568 7.765673 4.756228 23 C 7.360143 5.165634 5.030566 14.438597 4.321718 24 C 2.458449 6.848649 8.758787 5.388414 5.515466 25 C 6.518702 1.322225 1.354964 12.060135 4.072523 26 C 3.738025 8.048935 9.870768 4.831504 6.806511 27 C 2.836381 6.658923 8.752475 4.834542 5.568422 28 C 4.875071 8.933340 10.844046 3.508624 7.908359 29 C 4.220653 7.700018 9.833821 3.510803 6.867604 30 C 5.067736 8.777224 10.827056 2.596135 7.934669 31 C 6.472092 9.932714 12.007796 1.157675 9.263660 32 H 3.327948 4.937272 5.916315 10.937769 2.141638 33 H 3.006855 2.718383 4.206236 9.438054 2.157383 34 H 3.968779 3.301610 3.915499 11.020852 2.200229 35 H 2.738796 5.326828 7.091069 9.249822 2.805836 36 H 4.026970 5.484565 6.791601 11.007372 2.764861 37 H 3.217818 6.406402 7.851377 10.085448 3.493748 38 H 3.786504 2.055906 4.156780 9.704290 1.936180 39 H 5.210822 3.594018 4.926236 11.438431 2.719753 40 H 7.578240 5.772062 5.174907 15.036622 4.716180 41 H 7.525478 5.220672 5.626750 13.909465 4.717079 42 H 6.379048 3.225955 2.153001 13.021760 3.915765 43 H 3.357013 7.311803 8.652286 7.729782 5.766779 44 H 7.255081 2.101720 2.149503 12.309372 4.911042 45 H 4.091178 8.448542 10.111733 5.636387 7.096122 46 H 2.459719 5.889053 8.046411 5.656262 4.778699 47 H 5.841217 9.893398 11.741451 3.485127 8.892298 48 H 4.856240 7.842326 10.040209 3.488463 7.199227 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401292 5.874583 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875423 5.823866 20 C 4.716279 4.820087 2.436296 4.643588 6.140054 21 C 4.798661 2.529243 3.432128 6.006221 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175277 6.508502 24 C 4.935917 5.541425 7.011358 5.306240 3.583362 25 C 5.598206 3.471736 4.012755 6.513959 6.175297 26 C 6.157349 6.691157 8.309989 6.564069 4.720329 27 C 5.214333 5.781963 7.010285 5.352249 4.120681 28 C 7.350060 7.825164 9.412482 7.635527 5.970013 29 C 6.577111 7.061047 8.283000 6.617984 5.506421 30 C 7.530211 7.986241 9.400735 7.658890 6.298234 31 C 8.913864 9.322452 10.708513 8.970382 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633799 34 H 2.720569 1.090066 2.898680 4.204957 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756333 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163579 5.044022 3.425809 5.672597 6.474500 41 H 5.596004 5.740928 3.423491 5.335046 6.995179 42 H 4.941357 2.862580 3.749767 6.234467 5.516272 43 H 4.949678 5.347210 7.150618 5.826813 3.494812 44 H 6.458220 4.454670 4.800697 7.240618 7.035142 45 H 6.334895 6.869298 8.579238 6.860143 4.840879 46 H 4.563479 5.166495 6.154545 4.605467 3.714917 47 H 8.289808 8.737324 10.402406 8.606075 6.867347 48 H 7.047261 7.494755 8.532618 6.957106 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394976 4.195773 6.844018 4.125535 4.816359 22 C 6.639132 7.242886 1.368139 7.993692 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527840 4.169423 7.365612 5.127900 4.803190 26 C 9.115109 9.104218 2.508727 10.477581 10.471187 27 C 8.082054 7.508624 2.482249 9.381049 8.882706 28 C 10.308602 10.096285 3.779179 11.663064 11.475354 29 C 9.404224 8.678852 3.761690 10.685203 10.040845 30 C 10.438475 9.906801 4.267105 11.757770 11.281192 31 C 11.791807 11.131909 5.705548 13.095932 12.495375 32 H 2.764046 3.830453 4.316202 3.979249 4.793519 33 H 4.121998 4.472102 3.631369 5.449171 5.724151 34 H 2.942714 4.213793 4.647517 4.232424 5.214411 35 H 4.574245 3.785100 4.058064 5.594654 4.950632 36 H 3.412985 2.945401 5.332020 4.188505 3.798596 37 H 4.592682 4.580767 4.295308 5.549309 5.534435 38 H 3.968441 2.870966 4.904327 5.021763 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325109 4.699127 7.065757 3.990001 5.210874 43 H 7.553111 8.277427 2.212197 8.898658 9.537212 44 H 5.402693 4.690331 8.109739 5.874964 5.208099 45 H 9.241002 9.497509 2.735848 10.605859 10.838472 46 H 7.309103 6.540170 2.667728 8.563897 7.903987 47 H 11.246875 11.131133 4.656919 12.609904 12.508634 48 H 9.742277 8.761504 4.632127 10.968195 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762554 8.816468 0.000000 24 C 7.899837 2.538231 9.763687 0.000000 25 C 2.088677 7.687375 5.226503 8.133895 0.000000 26 C 8.985698 3.027861 11.067652 1.400670 9.300701 27 C 8.054619 3.765413 9.706145 1.400365 7.938744 28 C 10.055023 4.409331 12.168894 2.421337 10.166383 29 C 9.230030 4.947537 10.940314 2.420662 8.932941 30 C 10.165346 5.206673 12.111587 2.792281 9.999230 31 C 11.424073 6.621079 13.388476 4.230740 11.113278 32 H 4.774788 4.233518 4.826065 5.696569 5.926728 33 H 3.249325 3.803005 6.104450 4.653467 3.886818 34 H 2.645640 4.415171 5.193471 5.933272 4.133565 35 H 6.317834 4.859049 5.719942 4.845700 6.504871 36 H 5.992178 5.799844 4.319986 6.366728 6.458011 37 H 6.879286 4.684978 5.937877 5.333982 7.534755 38 H 3.772078 5.613355 5.072847 5.600867 3.255333 39 H 4.693309 7.213743 3.374146 7.351669 4.260221 40 H 4.572989 8.508074 2.162195 9.974881 5.821323 41 H 5.656989 9.384786 2.140186 9.782838 5.324195 42 H 1.081181 6.834392 4.883702 8.236842 3.149607 43 H 7.532322 1.079745 9.785386 2.942395 8.471189 44 H 3.132568 8.540010 5.760989 8.749206 1.080316 45 H 9.138127 2.733511 11.313527 2.160887 9.675611 46 H 7.405555 4.024592 8.792392 2.144887 7.173895 47 H 10.932661 5.075905 13.164976 3.406416 11.105803 48 H 9.554983 5.889513 11.091884 3.405840 9.030993 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076388 7.523522 8.388892 33 H 5.760547 4.917457 6.853089 6.159287 7.024210 34 H 6.967837 6.392494 8.195935 7.711670 8.523422 35 H 6.165435 4.640026 7.103102 5.822137 6.956040 36 H 7.644278 6.331752 8.697799 7.564951 8.663206 37 H 6.465374 5.532871 7.557287 6.772905 7.691353 38 H 6.941316 5.232783 7.797632 6.318437 7.526718 39 H 8.742541 6.938319 9.626661 8.016563 9.304290 40 H 11.146380 10.215079 12.380329 11.546062 12.563439 41 H 11.163748 9.421690 12.094712 10.501223 11.793721 42 H 9.252980 8.554386 10.402820 9.785240 10.644391 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922121 8.409854 10.686343 9.294020 10.398771 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348082 3.339766 0.000000 34 H 9.900865 2.572271 1.783362 0.000000 35 H 8.204485 3.061781 4.242454 4.689391 0.000000 36 H 9.946371 2.508470 4.738243 4.531343 1.778360 37 H 9.003863 2.491294 4.902254 4.834512 1.775070 38 H 8.704709 4.038027 2.551194 3.500766 3.436630 39 H 10.460691 4.280403 4.511958 4.671559 3.440653 40 H 13.928093 4.518466 6.127564 4.698528 6.484039 41 H 12.944110 5.765785 6.580100 6.222928 5.499928 42 H 11.950326 4.682621 3.642104 2.538436 6.704345 43 H 6.624267 5.171126 4.619717 5.177143 5.921568 44 H 11.423819 6.866484 4.775616 5.185165 7.119678 45 H 4.588547 6.831624 5.976353 6.978658 6.622313 46 H 4.604824 5.577370 4.406084 5.887824 3.796945 47 H 2.671638 8.955061 7.753288 9.039985 8.118693 48 H 2.672689 8.057876 6.640607 8.249630 6.050708 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792832 0.000000 39 H 3.058454 4.609621 2.411440 0.000000 40 H 5.016281 6.225304 5.995517 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217114 6.996840 4.581957 5.353551 4.200170 43 H 6.845619 5.663560 6.590823 8.268687 9.346254 44 H 7.142185 8.295279 3.774004 4.624587 6.596614 45 H 7.947793 6.665702 7.467775 9.247819 11.186738 46 H 5.509395 4.938304 4.305954 5.913605 9.449607 47 H 9.680465 8.464420 8.834286 10.687380 13.290135 48 H 7.817163 7.195443 6.406378 7.993924 11.885766 41 42 43 44 45 41 H 0.000000 42 H 6.137080 0.000000 43 H 10.426378 7.483051 0.000000 44 H 5.531126 4.165461 9.327001 0.000000 45 H 11.601973 9.282957 2.275959 10.376341 0.000000 46 H 8.397910 7.972729 4.767857 7.614240 4.292868 47 H 13.148665 11.233767 4.712734 11.635815 2.464322 48 H 10.445789 10.201544 6.321606 9.276725 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185892167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2412 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2828 2480. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000003031 -0.000001657 2 9 0.000000036 -0.000002304 -0.000000983 3 9 0.000000104 0.000001188 -0.000001131 4 8 -0.000000013 0.000001362 0.000000480 5 7 -0.000000126 -0.000000998 0.000002501 6 7 -0.000000026 -0.000000238 -0.000001062 7 7 -0.000000189 0.000000302 0.000003274 8 7 -0.000000326 -0.000001283 0.000004159 9 7 -0.000000063 0.000002625 0.000001258 10 6 -0.000000005 0.000000026 -0.000000182 11 6 0.000000128 -0.000000431 -0.000001689 12 6 -0.000000138 -0.000001353 0.000001042 13 6 0.000000078 0.000000338 -0.000000356 14 6 0.000000207 0.000001033 -0.000002787 15 6 0.000000127 -0.000000969 -0.000001551 16 6 0.000000031 -0.000000873 -0.000000834 17 6 0.000000017 0.000001817 -0.000000249 18 6 0.000000029 -0.000001083 -0.000000962 19 6 0.000000039 -0.000000598 -0.000001084 20 6 0.000000079 0.000002129 -0.000000471 21 6 -0.000000308 -0.000001881 0.000002921 22 6 -0.000000003 -0.000002611 -0.000001176 23 6 0.000000058 0.000000901 -0.000000944 24 6 0.000000105 -0.000000315 -0.000000434 25 6 -0.000000176 0.000000066 0.000004157 26 6 -0.000000043 -0.000001117 -0.000000558 27 6 -0.000000017 0.000001257 0.000000113 28 6 0.000000019 -0.000000391 -0.000000041 29 6 -0.000000096 0.000002074 0.000000410 30 6 -0.000000105 0.000001182 0.000000499 31 6 0.000000215 0.000002046 0.000000767 32 1 0.000000100 -0.000001360 -0.000002222 33 1 -0.000000111 -0.000001330 0.000001418 34 1 -0.000000061 -0.000002442 0.000000569 35 1 0.000000163 0.000001905 -0.000002288 36 1 0.000000202 0.000001439 -0.000003001 37 1 0.000000258 0.000000653 -0.000003917 38 1 -0.000000062 0.000001469 0.000001534 39 1 0.000000027 0.000002755 0.000000074 40 1 0.000000057 -0.000001554 -0.000001415 41 1 0.000000082 0.000003292 -0.000000352 42 1 -0.000000166 -0.000003000 0.000002374 43 1 0.000000014 -0.000003561 -0.000001154 44 1 -0.000000312 0.000000988 0.000005143 45 1 0.000000029 -0.000002284 -0.000001023 46 1 0.000000006 0.000001877 0.000000126 47 1 0.000000024 -0.000000953 -0.000000210 48 1 0.000000014 0.000003240 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000056 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 70 DE= -1.77D-11 DEPred=-1.11D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00245 0.00303 0.00384 0.00609 0.00734 Eigenvalues --- 0.00886 0.01086 0.01290 0.01461 0.01510 Eigenvalues --- 0.01721 0.01831 0.01929 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02226 0.02238 0.02258 Eigenvalues --- 0.02273 0.02276 0.02281 0.02313 0.02479 Eigenvalues --- 0.02509 0.02740 0.02806 0.03757 0.04039 Eigenvalues --- 0.04757 0.04902 0.05215 0.05545 0.05651 Eigenvalues --- 0.05709 0.05858 0.05997 0.06698 0.06918 Eigenvalues --- 0.07590 0.08255 0.08296 0.09285 0.12659 Eigenvalues --- 0.14633 0.15602 0.15929 0.15991 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16051 0.16096 0.16170 0.16373 0.17228 Eigenvalues --- 0.17681 0.19565 0.21120 0.22028 0.22291 Eigenvalues --- 0.22632 0.23003 0.23459 0.24060 0.24109 Eigenvalues --- 0.24423 0.24698 0.24929 0.25010 0.25222 Eigenvalues --- 0.25561 0.25819 0.25968 0.26465 0.27678 Eigenvalues --- 0.28609 0.28841 0.29388 0.30377 0.31624 Eigenvalues --- 0.32643 0.33407 0.33978 0.34137 0.34494 Eigenvalues --- 0.34561 0.34576 0.34708 0.34925 0.35225 Eigenvalues --- 0.35470 0.35484 0.35521 0.35582 0.35610 Eigenvalues --- 0.35681 0.35778 0.35965 0.36101 0.36276 Eigenvalues --- 0.37115 0.40101 0.40831 0.42176 0.42574 Eigenvalues --- 0.43059 0.44027 0.44837 0.45914 0.46487 Eigenvalues --- 0.46660 0.46731 0.47424 0.47525 0.47749 Eigenvalues --- 0.48013 0.49627 0.49957 0.50300 0.52540 Eigenvalues --- 0.52895 0.53844 0.55810 0.56823 0.62175 Eigenvalues --- 0.64496 0.66268 1.29762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.78898830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44597876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00001 0.00001 -2.88203 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80307 D7 1.32071 0.00000 0.00000 0.00001 0.00001 1.32071 D8 3.02904 -0.00000 0.00000 -0.00002 -0.00002 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 0.00000 0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00001 -0.00001 1.05276 D12 3.12416 0.00000 0.00000 -0.00001 -0.00001 3.12415 D13 1.96263 -0.00000 0.00000 -0.00003 -0.00003 1.96261 D14 -2.24569 -0.00000 0.00000 -0.00003 -0.00003 -2.24572 D15 -0.17430 -0.00000 0.00000 -0.00003 -0.00003 -0.17433 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 0.00000 0.00000 0.00002 0.00002 -3.01886 D19 0.12804 0.00000 0.00000 0.00002 0.00002 0.12806 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 0.00000 0.00000 -0.00000 -0.00000 -0.90951 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 0.00000 0.00000 0.00000 -2.99362 D33 -2.97548 -0.00000 0.00000 0.00000 0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00000 -0.00000 -0.82685 D35 1.22360 0.00000 0.00000 0.00000 0.00000 1.22360 D36 1.18434 0.00000 0.00000 -0.00000 -0.00000 1.18434 D37 -2.95022 -0.00000 0.00000 -0.00000 -0.00000 -2.95022 D38 -0.89977 0.00000 0.00000 0.00000 0.00000 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 -0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 0.00000 0.00000 -0.00000 -0.00000 -3.03555 D49 0.10956 0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 -0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86274 0.00000 0.00000 0.00000 0.00000 1.86274 D64 -1.27690 0.00000 0.00000 -0.00000 -0.00000 -1.27690 D65 -2.26087 0.00000 0.00000 0.00000 0.00000 -2.26087 D66 0.88268 0.00000 0.00000 -0.00000 -0.00000 0.88268 D67 -0.17235 0.00000 0.00000 0.00000 0.00000 -0.17235 D68 2.97120 -0.00000 0.00000 -0.00000 -0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 0.00000 0.00000 0.00001 0.00001 -3.12532 D87 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00005 0.00005 -2.95269 D90 0.18921 0.00000 0.00000 0.00005 0.00005 0.18926 D91 0.19862 0.00000 0.00000 0.00005 0.00005 0.19867 D92 -2.94262 0.00000 0.00000 0.00005 0.00005 -2.94256 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00001 0.00001 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.731280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571576 2.611220 2 9 0 -3.549520 -0.897109 1.751086 3 9 0 -6.947296 -0.978523 -1.464758 4 8 0 -0.786410 0.288424 -1.238370 5 7 0 -2.180514 2.002262 0.773469 6 7 0 1.563255 -1.046936 0.241371 7 7 0 -1.974229 2.736712 -0.338722 8 7 0 -3.798873 3.473445 0.762224 9 7 0 8.678221 0.816149 -1.719448 10 6 0 -1.504052 -0.188477 -0.127710 11 6 0 -0.870763 -1.550159 0.279588 12 6 0 -1.369827 0.828208 1.031389 13 6 0 -2.977507 -0.400400 -0.488767 14 6 0 -0.778389 -2.495473 -0.920782 15 6 0 0.492171 -1.365273 0.895448 16 6 0 -3.933656 -0.749678 0.462344 17 6 0 -3.426576 -0.254436 -1.801818 18 6 0 2.659912 -0.941226 1.072562 19 6 0 -5.271456 -0.949369 0.170849 20 6 0 -4.760810 -0.446800 -2.148049 21 6 0 -3.278477 2.444674 1.407100 22 6 0 2.403263 -1.186817 2.393782 23 6 0 -5.659420 -0.790780 -1.151135 24 6 0 3.963369 -0.574836 0.487434 25 6 0 -2.968125 3.607876 -0.299714 26 6 0 5.148925 -0.668216 1.227442 27 6 0 4.018627 -0.123048 -0.836898 28 6 0 6.363549 -0.309397 0.665060 29 6 0 5.229474 0.236709 -1.409398 30 6 0 6.405818 0.145877 -0.657922 31 6 0 7.664667 0.517247 -1.246609 32 1 0 -1.528611 -1.982810 1.041213 33 1 0 -0.322135 1.130795 1.103913 34 1 0 -1.694213 0.405393 1.982307 35 1 0 -0.109021 -2.071978 -1.670117 36 1 0 -1.764325 -2.646641 -1.366313 37 1 0 -0.385600 -3.463930 -0.603886 38 1 0 -1.010266 1.228960 -1.350756 39 1 0 -2.700463 0.008073 -2.562258 40 1 0 -5.980414 -1.215587 0.944477 41 1 0 -5.107681 -0.334464 -3.168003 42 1 0 -3.645444 1.993849 2.318717 43 1 0 3.080927 -1.154948 3.233785 44 1 0 -3.090135 4.364747 -1.060860 45 1 0 5.128730 -1.036554 2.247600 46 1 0 3.098623 -0.057427 -1.405986 47 1 0 7.280459 -0.384590 1.238692 48 1 0 5.271299 0.588873 -2.434011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541221 4.239943 6.293879 0.000000 5 N 4.970458 3.352054 6.051194 2.988020 0.000000 6 N 2.561595 5.333118 8.680151 3.081192 4.857627 7 N 5.886857 4.478113 6.308908 2.866076 1.348681 8 N 7.036578 4.487959 5.889995 4.818887 2.187143 9 N 9.348775 12.825658 15.730305 9.491532 11.204179 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567251 2.871540 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168070 6.375928 2.801965 5.006602 15 C 1.746457 4.157710 7.814462 2.987083 4.300979 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536444 6.246550 9.936691 4.327769 5.673033 19 C 6.521846 2.337722 2.341901 4.861448 4.316156 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810736 3.370357 5.781529 4.225911 1.342661 22 C 1.716613 5.994381 10.117542 5.053996 5.814348 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625232 11.091286 5.126794 6.668624 25 C 7.005995 4.983843 6.182733 4.081631 2.085677 26 C 4.704224 8.717198 12.396080 6.497969 7.813976 27 C 4.970669 8.035775 11.017146 4.839305 6.748302 28 C 6.078993 9.989684 13.496756 7.423096 8.851922 29 C 6.288888 9.399199 12.237384 6.018537 7.924015 30 C 6.759236 10.295625 13.424638 7.217021 8.900570 31 C 8.193566 11.693784 14.689941 8.454179 10.159409 32 H 2.793052 2.401403 6.053977 3.302403 4.046908 33 H 3.273001 3.866166 7.412155 2.532080 2.078995 34 H 3.201772 2.278627 6.433689 3.348216 2.061011 35 H 4.394175 4.992192 6.928190 2.493343 5.182821 36 H 4.823984 3.995743 5.445686 3.096335 5.134606 37 H 3.898086 4.705832 7.069243 3.826667 5.915917 38 H 5.159411 4.537555 6.335163 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344115 3.920997 40 H 6.937539 2.580948 2.606813 5.831342 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.663000 2.947718 5.835401 4.871901 2.129291 43 H 2.453564 6.799095 11.075770 6.086032 6.610891 44 H 7.964211 5.983745 6.602375 4.685623 3.126261 45 H 4.431681 8.693560 12.633897 6.992598 8.051863 46 H 4.896163 7.407427 10.088228 3.903997 6.071378 47 H 6.783164 10.854200 14.494496 8.465410 9.768496 48 H 7.114328 9.875729 12.356789 6.181882 8.234994 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611744 10.911904 12.996069 0.000000 10 C 3.206485 2.970239 4.412240 10.354786 0.000000 11 C 2.485787 4.469587 5.834670 10.038857 1.555997 12 C 3.569771 2.425880 3.601388 10.417799 1.547634 13 C 4.644311 3.297052 4.152867 11.783487 1.531777 14 C 2.988671 5.398572 6.898102 10.051476 2.545149 15 C 1.294750 4.942933 6.468694 8.866099 2.533102 16 C 5.509376 4.078722 4.235901 12.894630 2.562437 17 C 5.449871 3.632757 4.539825 12.152327 2.550115 18 C 1.380113 6.082287 7.829530 6.863216 4.398396 19 C 6.835771 4.971776 4.698884 14.187451 3.855052 20 C 6.786993 4.601460 4.976277 13.505047 3.841220 21 C 6.082157 2.198692 1.321003 12.465554 3.526713 22 C 2.314747 6.482522 7.927580 7.765670 4.756229 23 C 7.360144 5.165641 5.030526 14.438599 4.321718 24 C 2.458449 6.848646 8.758795 5.388414 5.515466 25 C 6.518700 1.322224 1.354964 12.060131 4.072516 26 C 3.738021 8.048958 9.870810 4.831504 6.806519 27 C 2.836386 6.658884 8.752444 4.834542 5.568413 28 C 4.875069 8.933359 10.844084 3.508624 7.908366 29 C 4.220657 7.699981 9.833792 3.510803 6.867597 30 C 5.067736 8.777215 10.827062 2.596135 7.934669 31 C 6.472093 9.932704 12.007801 1.157675 9.263660 32 H 3.327948 4.937275 5.916303 10.937771 2.141638 33 H 3.006857 2.718378 4.206242 9.438050 2.157383 34 H 3.968780 3.301610 3.915500 11.020848 2.200230 35 H 2.738796 5.326829 7.091052 9.249828 2.805835 36 H 4.026970 5.484568 6.791577 11.007378 2.764860 37 H 3.217818 6.406404 7.851361 10.085455 3.493748 38 H 3.786500 2.055907 4.156769 9.704284 1.936180 39 H 5.210822 3.594022 4.926205 11.438434 2.719753 40 H 7.578241 5.772069 5.174878 15.036623 4.716180 41 H 7.525478 5.220677 5.626707 13.909468 4.717079 42 H 6.379050 3.225955 2.153002 13.021769 3.915751 43 H 3.357013 7.311800 8.652300 7.729777 5.766779 44 H 7.255077 2.101720 2.149503 12.309366 4.911036 45 H 4.091170 8.448587 10.111802 5.636388 7.096134 46 H 2.459729 5.888980 8.046344 5.656263 4.778680 47 H 5.841214 9.893433 11.741510 3.485127 8.892309 48 H 4.856247 7.842265 10.040155 3.488463 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862195 4.489374 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401294 5.874584 4.267437 2.215917 19 C 4.442846 4.372987 2.449217 4.875423 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798652 2.529242 3.432105 6.006207 5.384726 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055182 5.077907 2.789944 5.175278 6.508503 24 C 4.935918 5.541426 7.011359 5.306240 3.583362 25 C 5.598200 3.471735 4.012743 6.513949 6.175295 26 C 6.157345 6.691178 8.309994 6.564053 4.720325 27 C 5.214338 5.781940 7.010279 5.352271 4.120685 28 C 7.350057 7.825180 9.412487 7.635515 5.970011 29 C 6.577116 7.061026 8.282995 6.618004 5.506424 30 C 7.530212 7.986239 9.400735 7.658894 6.298235 31 C 8.913866 9.322450 10.708514 8.970387 7.718614 32 H 1.095456 2.815516 2.635177 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178202 2.633801 34 H 2.720571 1.090066 2.898681 4.204959 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724490 38 H 3.225056 2.442233 2.695899 3.756333 3.746037 39 H 3.721824 3.918866 2.131424 3.557604 4.902521 40 H 5.163579 5.044022 3.425809 5.672597 6.474501 41 H 5.596005 5.740927 3.423491 5.335047 6.995180 42 H 4.941345 2.862580 3.749738 6.234450 5.516271 43 H 4.949679 5.347211 7.150619 5.826813 3.494812 44 H 6.458214 4.454668 4.800688 7.240608 7.035139 45 H 6.334885 6.869334 8.579246 6.860112 4.840873 46 H 4.563489 5.166449 6.154533 4.605509 3.714923 47 H 8.289804 8.737351 10.402414 8.606055 6.867344 48 H 7.047269 7.494721 8.532610 6.957138 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394953 4.195745 6.844027 4.125507 4.816328 22 C 6.639133 7.242887 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247837 9.114464 25 C 4.527831 4.169406 7.365614 5.127889 4.803171 26 C 9.115114 9.104222 2.508727 10.477585 10.471190 27 C 8.082049 7.508621 2.482249 9.381046 8.882705 28 C 10.308607 10.096289 3.779178 11.663068 11.475357 29 C 9.404219 8.678849 3.761689 10.685200 10.040844 30 C 10.438475 9.906802 4.267105 11.757771 11.281194 31 C 11.791808 11.131911 5.705548 13.095932 12.495377 32 H 2.764046 3.830454 4.316202 3.979250 4.793520 33 H 4.121999 4.472101 3.631372 5.449171 5.724150 34 H 2.942717 4.213793 4.647518 4.232426 5.214411 35 H 4.574244 3.785100 4.058064 5.594654 4.950633 36 H 3.412984 2.945402 5.332019 4.188505 3.798596 37 H 4.592681 4.580767 4.295306 5.549309 5.534435 38 H 3.968444 2.870971 4.904324 5.021766 4.184545 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325075 4.699095 7.065768 3.989960 5.210835 43 H 7.553112 8.277428 2.212196 8.898659 9.537213 44 H 5.402686 4.690315 8.109740 5.874955 5.208081 45 H 9.241010 9.497513 2.735847 10.605864 10.838474 46 H 7.309092 6.540162 2.667728 8.563889 7.903983 47 H 11.246883 11.131138 4.656919 12.609910 12.508638 48 H 9.742268 8.761500 4.632127 10.968189 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762522 8.816470 0.000000 24 C 7.899846 2.538230 9.763688 0.000000 25 C 2.088677 7.687379 5.226486 8.133897 0.000000 26 C 8.985737 3.027864 11.067655 1.400670 9.300735 27 C 8.054592 3.765408 9.706143 1.400365 7.938707 28 C 10.055058 4.409332 12.168898 2.421337 10.166413 29 C 9.230006 4.947532 10.940313 2.420661 8.932905 30 C 10.165352 5.206671 12.111588 2.792280 9.999228 31 C 11.424078 6.621077 13.388478 4.230740 11.113275 32 H 4.774779 4.233518 4.826066 5.696569 5.926724 33 H 3.249332 3.803010 6.104449 4.653468 3.886819 34 H 2.645642 4.415173 5.193472 5.933273 4.133566 35 H 6.317821 4.859049 5.719943 4.845701 6.504861 36 H 5.992159 5.799844 4.319987 6.366728 6.457999 37 H 6.879273 4.684977 5.937878 5.333983 7.534746 38 H 3.772070 5.613352 5.072852 5.600863 3.255325 39 H 4.693285 7.213744 3.374146 7.351670 4.260203 40 H 4.572963 8.508075 2.162195 9.974882 5.821313 41 H 5.656957 9.384787 2.140186 9.782839 5.324174 42 H 1.081181 6.834407 4.883659 8.236854 3.149607 43 H 7.532335 1.079745 9.785387 2.942393 8.471194 44 H 3.132568 8.540013 5.760975 8.749206 1.080316 45 H 9.138190 2.733517 11.313530 2.160887 9.675670 46 H 7.405496 4.024585 8.792387 2.144887 7.173821 47 H 10.932714 5.075908 13.164981 3.406416 11.105852 48 H 9.554937 5.889507 11.091881 3.405840 9.030931 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808254 6.144743 8.076384 7.523528 8.388893 33 H 5.760573 4.917427 6.853110 6.159260 7.024207 34 H 6.967855 6.392473 8.195950 7.711651 8.523419 35 H 6.165419 4.640050 7.103091 5.822159 6.956044 36 H 7.644263 6.331772 8.697788 7.564970 8.663210 37 H 6.465350 5.532902 7.557268 6.772933 7.691358 38 H 6.941327 5.232757 7.797641 6.318415 7.526713 39 H 8.742545 6.938316 9.626665 8.016561 9.304292 40 H 11.146384 10.215075 12.380334 11.546059 12.563440 41 H 11.163749 9.421690 12.094714 10.501224 11.793723 42 H 9.253021 8.554364 10.402858 9.785221 10.644400 43 H 2.922147 4.302855 4.253106 5.302086 5.281329 44 H 9.922155 8.409813 10.686372 9.293980 10.398767 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154886 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348078 3.339768 0.000000 34 H 9.900861 2.572274 1.783362 0.000000 35 H 8.204491 3.061781 4.242454 4.689393 0.000000 36 H 9.946376 2.508469 4.738243 4.531345 1.778360 37 H 9.003869 2.491294 4.902255 4.834514 1.775070 38 H 8.704703 4.038027 2.551188 3.500765 3.436630 39 H 10.460694 4.280404 4.511957 4.671560 3.440654 40 H 13.928094 4.518467 6.127564 4.698530 6.484039 41 H 12.944112 5.765786 6.580098 6.222929 5.499929 42 H 11.950336 4.682607 3.642113 2.538437 6.704330 43 H 6.624262 5.171127 4.619719 5.177144 5.921568 44 H 11.423814 6.866480 4.775616 5.185166 7.119667 45 H 4.588548 6.831614 5.976399 6.978692 6.622283 46 H 4.604825 5.577381 4.406025 5.887785 3.796993 47 H 2.671638 8.955055 7.753322 9.040010 8.118673 48 H 2.672689 8.057885 6.640564 8.249599 6.050744 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058454 4.609621 2.411445 0.000000 40 H 5.016281 6.225305 5.995521 4.955059 0.000000 41 H 4.446378 6.218223 4.747155 2.505785 4.295408 42 H 6.217089 6.996823 4.581948 5.353523 4.200130 43 H 6.845620 5.663561 6.590819 8.268687 9.346256 44 H 7.142173 8.295270 3.773997 4.624570 6.596606 45 H 7.947763 6.665654 7.467797 9.247823 11.186744 46 H 5.509434 4.938363 4.305904 5.913599 9.449599 47 H 9.680446 8.464389 8.834303 10.687385 13.290142 48 H 7.817194 7.195490 6.406342 7.993920 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137041 0.000000 43 H 10.426379 7.483070 0.000000 44 H 5.531105 4.165461 9.327004 0.000000 45 H 11.601973 9.283023 2.275978 10.376401 0.000000 46 H 8.397909 7.972677 4.767845 7.614161 4.292868 47 H 13.148668 11.233823 4.712740 11.635865 2.464324 48 H 10.445789 10.201504 6.321595 9.276656 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891429 0.0619908 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3193281589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 598. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000023 -0.000002970 -0.000001686 2 9 0.000000018 -0.000002363 -0.000000970 3 9 0.000000081 0.000001166 -0.000001173 4 8 0.000000037 0.000001341 0.000000426 5 7 -0.000000249 -0.000001304 0.000002264 6 7 0.000000202 -0.000000107 -0.000001020 7 7 -0.000000273 0.000000125 0.000003292 8 7 -0.000000221 -0.000001057 0.000004039 9 7 -0.000000009 0.000002622 0.000001222 10 6 0.000000003 0.000000049 -0.000000060 11 6 0.000000024 -0.000000360 -0.000001709 12 6 0.000000085 -0.000001301 0.000001116 13 6 -0.000000044 0.000000330 -0.000000431 14 6 0.000000170 0.000000937 -0.000002810 15 6 0.000000028 -0.000001132 -0.000001418 16 6 0.000000070 -0.000000768 -0.000000874 17 6 0.000000076 0.000001826 -0.000000232 18 6 0.000000115 -0.000001055 -0.000000852 19 6 0.000000049 -0.000000624 -0.000001120 20 6 0.000000084 0.000002146 -0.000000525 21 6 -0.000000081 -0.000001831 0.000002840 22 6 0.000000085 -0.000002687 -0.000001331 23 6 0.000000074 0.000000894 -0.000000781 24 6 -0.000000115 -0.000000260 -0.000000525 25 6 -0.000000379 0.000000160 0.000004434 26 6 0.000000046 -0.000001051 -0.000000594 27 6 0.000000057 0.000001257 0.000000024 28 6 -0.000000018 -0.000000280 -0.000000177 29 6 0.000000055 0.000001927 0.000000626 30 6 0.000000077 0.000001253 0.000000322 31 6 -0.000000236 0.000001940 0.000000981 32 1 0.000000141 -0.000001312 -0.000002194 33 1 -0.000000099 -0.000001342 0.000001483 34 1 -0.000000108 -0.000002476 0.000000529 35 1 0.000000201 0.000001936 -0.000002306 36 1 0.000000238 0.000001440 -0.000002978 37 1 0.000000264 0.000000645 -0.000003925 38 1 -0.000000132 0.000001502 0.000001526 39 1 0.000000066 0.000002788 0.000000089 40 1 0.000000081 -0.000001565 -0.000001393 41 1 0.000000067 0.000003299 -0.000000394 42 1 -0.000000249 -0.000002985 0.000002359 43 1 0.000000009 -0.000003566 -0.000001183 44 1 -0.000000315 0.000000989 0.000005172 45 1 0.000000036 -0.000002260 -0.000000929 46 1 0.000000055 0.000001822 0.000000110 47 1 -0.000000017 -0.000000925 -0.000000157 48 1 -0.000000023 0.000003186 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005172 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000047 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 71 DE= 2.27D-12 DEPred=-2.73D-11 R=-8.32D-02 Trust test=-8.32D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00185 0.00295 0.00395 0.00608 0.00731 Eigenvalues --- 0.00896 0.01090 0.01308 0.01461 0.01513 Eigenvalues --- 0.01736 0.01836 0.01930 0.02094 0.02121 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02226 0.02238 0.02257 Eigenvalues --- 0.02273 0.02281 0.02282 0.02314 0.02483 Eigenvalues --- 0.02510 0.02749 0.02808 0.03764 0.04045 Eigenvalues --- 0.04752 0.04902 0.05213 0.05546 0.05651 Eigenvalues --- 0.05709 0.05856 0.06002 0.06780 0.06955 Eigenvalues --- 0.07597 0.08264 0.08315 0.09295 0.12662 Eigenvalues --- 0.14641 0.15630 0.15931 0.15994 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16051 0.16097 0.16183 0.16355 0.17225 Eigenvalues --- 0.17679 0.19593 0.21138 0.22026 0.22298 Eigenvalues --- 0.22637 0.23055 0.23471 0.24065 0.24108 Eigenvalues --- 0.24401 0.24688 0.24928 0.25008 0.25219 Eigenvalues --- 0.25567 0.25819 0.25979 0.26467 0.27719 Eigenvalues --- 0.28646 0.28883 0.29402 0.30428 0.31624 Eigenvalues --- 0.32632 0.33395 0.33983 0.34156 0.34494 Eigenvalues --- 0.34561 0.34578 0.34719 0.34926 0.35247 Eigenvalues --- 0.35470 0.35484 0.35528 0.35591 0.35611 Eigenvalues --- 0.35680 0.35780 0.35962 0.36113 0.36271 Eigenvalues --- 0.37176 0.40137 0.40841 0.42173 0.42598 Eigenvalues --- 0.43064 0.44049 0.44913 0.45908 0.46535 Eigenvalues --- 0.46671 0.46800 0.47469 0.47527 0.47765 Eigenvalues --- 0.47999 0.49644 0.50255 0.50411 0.52566 Eigenvalues --- 0.52895 0.53845 0.55800 0.56811 0.62204 Eigenvalues --- 0.64442 0.66365 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.06892797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56027 0.43973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 0.00000 1.89678 A36 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-3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.481080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571582 2.611217 2 9 0 -3.549520 -0.897113 1.751084 3 9 0 -6.947296 -0.978523 -1.464761 4 8 0 -0.786411 0.288425 -1.238372 5 7 0 -2.180514 2.002260 0.773472 6 7 0 1.563254 -1.046936 0.241369 7 7 0 -1.974233 2.736709 -0.338720 8 7 0 -3.798862 3.473455 0.762242 9 7 0 8.678220 0.816149 -1.719448 10 6 0 -1.504053 -0.188477 -0.127712 11 6 0 -0.870763 -1.550161 0.279584 12 6 0 -1.369827 0.828205 1.031388 13 6 0 -2.977507 -0.400400 -0.488770 14 6 0 -0.778389 -2.495472 -0.920788 15 6 0 0.492170 -1.365276 0.895445 16 6 0 -3.933657 -0.749678 0.462341 17 6 0 -3.426577 -0.254434 -1.801820 18 6 0 2.659911 -0.941227 1.072562 19 6 0 -5.271457 -0.949370 0.170846 20 6 0 -4.760810 -0.446798 -2.148051 21 6 0 -3.278468 2.444679 1.407113 22 6 0 2.403261 -1.186821 2.393780 23 6 0 -5.659420 -0.790780 -1.151138 24 6 0 3.963367 -0.574835 0.487434 25 6 0 -2.968122 3.607881 -0.299702 26 6 0 5.148921 -0.668192 1.227450 27 6 0 4.018629 -0.123070 -0.836905 28 6 0 6.363544 -0.309374 0.665068 29 6 0 5.229476 0.236686 -1.409406 30 6 0 6.405817 0.145877 -0.657922 31 6 0 7.664666 0.517247 -1.246609 32 1 0 -1.528612 -1.982812 1.041208 33 1 0 -0.322135 1.130791 1.103914 34 1 0 -1.694214 0.405388 1.982305 35 1 0 -0.109020 -2.071976 -1.670122 36 1 0 -1.764324 -2.646640 -1.366320 37 1 0 -0.385599 -3.463930 -0.603893 38 1 0 -1.010270 1.228960 -1.350758 39 1 0 -2.700463 0.008075 -2.562260 40 1 0 -5.980414 -1.215589 0.944474 41 1 0 -5.107681 -0.334462 -3.168005 42 1 0 -3.645431 1.993855 2.318732 43 1 0 3.080924 -1.154955 3.233784 44 1 0 -3.090133 4.364753 -1.060847 45 1 0 5.128723 -1.036511 2.247614 46 1 0 3.098627 -0.057467 -1.406000 47 1 0 7.280452 -0.384548 1.238706 48 1 0 5.271303 0.588832 -2.434025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541221 4.239943 6.293879 0.000000 5 N 4.970457 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333118 8.680151 3.081192 4.857626 7 N 5.886857 4.478110 6.308905 2.866076 1.348681 8 N 7.036574 4.487966 5.890016 4.818894 2.187143 9 N 9.348775 12.825657 15.730304 9.491531 11.204178 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567250 2.871540 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168071 6.375928 2.801965 5.006602 15 C 1.746457 4.157710 7.814461 2.987083 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246549 9.936691 4.327770 5.673031 19 C 6.521845 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603381 21 C 5.810732 3.370364 5.781546 4.225916 1.342661 22 C 1.716613 5.994380 10.117541 5.053997 5.814346 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625231 11.091285 5.126794 6.668622 25 C 7.005994 4.983845 6.182742 4.081636 2.085677 26 C 4.704224 8.717194 12.396079 6.497965 7.813963 27 C 4.970670 8.035777 11.017147 4.839309 6.748312 28 C 6.078994 9.989680 13.496755 7.423092 8.851911 29 C 6.288889 9.399200 12.237384 6.018540 7.924024 30 C 6.759237 10.295624 13.424638 7.217020 8.900569 31 C 8.193566 11.693783 14.689941 8.454178 10.159407 32 H 2.793052 2.401403 6.053976 3.302403 4.046907 33 H 3.272999 3.866166 7.412156 2.532081 2.078995 34 H 3.201770 2.278625 6.433689 3.348215 2.061011 35 H 4.394175 4.992193 6.928191 2.493343 5.182821 36 H 4.823983 3.995744 5.445686 3.096336 5.134607 37 H 3.898085 4.705833 7.069243 3.826667 5.915918 38 H 5.159413 4.537554 6.335161 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344115 3.920998 40 H 6.937537 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437262 42 H 5.662995 2.947731 5.835424 4.871906 2.129291 43 H 2.453564 6.799093 11.075768 6.086033 6.610890 44 H 7.964210 5.983747 6.602383 4.685627 3.126261 45 H 4.431681 8.693554 12.633896 6.992593 8.051843 46 H 4.896164 7.407432 10.088230 3.904006 6.071401 47 H 6.783164 10.854195 14.494494 8.465405 9.768478 48 H 7.114329 9.875733 12.356790 6.181887 8.235010 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032605 2.254814 0.000000 9 N 7.611743 10.911907 12.996062 0.000000 10 C 3.206484 2.970238 4.412247 10.354785 0.000000 11 C 2.485787 4.469586 5.834676 10.038856 1.555997 12 C 3.569769 2.425880 3.601389 10.417797 1.547634 13 C 4.644311 3.297049 4.152880 11.783486 1.531777 14 C 2.988671 5.398571 6.898112 10.051475 2.545149 15 C 1.294750 4.942933 6.468695 8.866098 2.533102 16 C 5.509376 4.078718 4.235914 12.894629 2.562437 17 C 5.449871 3.632754 4.539843 12.152326 2.550115 18 C 1.380113 6.082288 7.829525 6.863216 4.398395 19 C 6.835771 4.971773 4.698901 14.187450 3.855052 20 C 6.786994 4.601458 4.976298 13.505046 3.841220 21 C 6.082155 2.198692 1.321003 12.465548 3.526719 22 C 2.314747 6.482523 7.927573 7.765671 4.756229 23 C 7.360144 5.165637 5.030547 14.438598 4.321718 24 C 2.458449 6.848646 8.758789 5.388414 5.515466 25 C 6.518700 1.322225 1.354964 12.060129 4.072520 26 C 3.738022 8.048948 9.870790 4.831504 6.806515 27 C 2.836384 6.658898 8.752454 4.834542 5.568416 28 C 4.875070 8.933350 10.844065 3.508624 7.908363 29 C 4.220655 7.699994 9.833800 3.510803 6.867599 30 C 5.067736 8.777217 10.827056 2.596135 7.934668 31 C 6.472092 9.932706 12.007795 1.157675 9.263659 32 H 3.327948 4.937273 5.916309 10.937770 2.141638 33 H 3.006854 2.718381 4.206239 9.438049 2.157383 34 H 3.968778 3.301610 3.915500 11.020847 2.200229 35 H 2.738797 5.326829 7.091061 9.249827 2.805836 36 H 4.026971 5.484567 6.791590 11.007376 2.764861 37 H 3.217818 6.406403 7.851369 10.085453 3.493748 38 H 3.786502 2.055906 4.156775 9.704286 1.936180 39 H 5.210822 3.594020 4.926221 11.438433 2.719753 40 H 7.578240 5.772065 5.174893 15.036621 4.716180 41 H 7.525479 5.220675 5.626730 13.909467 4.717079 42 H 6.379047 3.225955 2.153002 13.021761 3.915758 43 H 3.357013 7.311802 8.652292 7.729779 5.766779 44 H 7.255078 2.101720 2.149503 12.309365 4.911039 45 H 4.091173 8.448568 10.111771 5.636387 7.096129 46 H 2.459725 5.889008 8.046369 5.656262 4.778687 47 H 5.841215 9.893418 11.741483 3.485127 8.892304 48 H 4.856244 7.842288 10.040173 3.488463 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862196 4.489374 17 C 3.541657 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401292 5.874583 4.267438 2.215917 19 C 4.442846 4.372987 2.449217 4.875424 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140054 21 C 4.798657 2.529242 3.432117 6.006214 5.384726 22 C 3.914215 4.489169 6.154690 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175278 6.508503 24 C 4.935918 5.541423 7.011358 5.306240 3.583362 25 C 5.598203 3.471736 4.012749 6.513954 6.175296 26 C 6.157347 6.691168 8.309991 6.564060 4.720327 27 C 5.214336 5.781947 7.010281 5.352262 4.120683 28 C 7.350058 7.825172 9.412485 7.635521 5.970012 29 C 6.577114 7.061032 8.282996 6.617996 5.506422 30 C 7.530212 7.986238 9.400735 7.658893 6.298234 31 C 8.913865 9.322448 10.708513 8.970385 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756333 3.746039 39 H 3.721824 3.918866 2.131424 3.557604 4.902522 40 H 5.163579 5.044022 3.425809 5.672598 6.474500 41 H 5.596005 5.740928 3.423491 5.335047 6.995179 42 H 4.941351 2.862580 3.749753 6.234459 5.516271 43 H 4.949678 5.347210 7.150618 5.826813 3.494812 44 H 6.458217 4.454669 4.800692 7.240613 7.035141 45 H 6.334889 6.869318 8.579243 6.860125 4.840875 46 H 4.563485 5.166465 6.154537 4.605492 3.714920 47 H 8.289806 8.737338 10.402411 8.606064 6.867345 48 H 7.047265 7.494732 8.532613 6.957126 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394965 4.195759 6.844021 4.125521 4.816344 22 C 6.639132 7.242887 1.368139 7.993692 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247837 9.114464 25 C 4.527835 4.169414 7.365612 5.127895 4.803181 26 C 9.115111 9.104221 2.508727 10.477583 10.471189 27 C 8.082050 7.508622 2.482249 9.381047 8.882706 28 C 10.308604 10.096288 3.779179 11.663066 11.475356 29 C 9.404220 8.678850 3.761689 10.685201 10.040845 30 C 10.438474 9.906802 4.267105 11.757770 11.281193 31 C 11.791807 11.131910 5.705548 13.095931 12.495377 32 H 2.764046 3.830453 4.316202 3.979249 4.793519 33 H 4.121998 4.472102 3.631369 5.449171 5.724151 34 H 2.942716 4.213793 4.647516 4.232425 5.214411 35 H 4.574245 3.785100 4.058065 5.594655 4.950633 36 H 3.412985 2.945402 5.332020 4.188506 3.798597 37 H 4.592682 4.580768 4.295307 5.549309 5.534435 38 H 3.968442 2.870968 4.904326 5.021764 4.184543 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325092 4.699112 7.065761 3.989981 5.210855 43 H 7.553111 8.277428 2.212197 8.898658 9.537213 44 H 5.402689 4.690323 8.109739 5.874959 5.208090 45 H 9.241007 9.497511 2.735848 10.605862 10.838473 46 H 7.309096 6.540165 2.667728 8.563892 7.903985 47 H 11.246879 11.131136 4.656919 12.609907 12.508637 48 H 9.742271 8.761501 4.632127 10.968191 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762539 8.816469 0.000000 24 C 7.899839 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226495 8.133895 0.000000 26 C 8.985718 3.027863 11.067653 1.400670 9.300719 27 C 8.054600 3.765410 9.706143 1.400365 7.938720 28 C 10.055041 4.409332 12.168896 2.421337 10.166398 29 C 9.230012 4.947534 10.940313 2.420661 8.932917 30 C 10.165345 5.206672 12.111587 2.792280 9.999226 31 C 11.424072 6.621078 13.388477 4.230740 11.113273 32 H 4.774784 4.233518 4.826065 5.696569 5.926726 33 H 3.249329 3.803007 6.104450 4.653465 3.886819 34 H 2.645641 4.415171 5.193472 5.933271 4.133565 35 H 6.317828 4.859049 5.719943 4.845701 6.504867 36 H 5.992169 5.799844 4.319988 6.366728 6.458005 37 H 6.879280 4.684977 5.937878 5.333983 7.534750 38 H 3.772074 5.613355 5.072849 5.600866 3.255329 39 H 4.693298 7.213744 3.374146 7.351670 4.260212 40 H 4.572976 8.508074 2.162195 9.974880 5.821318 41 H 5.656974 9.384787 2.140186 9.782839 5.324185 42 H 1.081181 6.834398 4.883681 8.236846 3.149607 43 H 7.532328 1.079745 9.785386 2.942394 8.471192 44 H 3.132568 8.540012 5.760982 8.749205 1.080316 45 H 9.138161 2.733515 11.313529 2.160887 9.675645 46 H 7.405517 4.024588 8.792389 2.144887 7.173849 47 H 10.932689 5.075907 13.164979 3.406416 11.105830 48 H 9.554952 5.889509 11.091882 3.405840 9.030953 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808256 6.144740 8.076386 7.523525 8.388893 33 H 5.760560 4.917437 6.853099 6.159268 7.024206 34 H 6.967846 6.392479 8.195942 7.711656 8.523418 35 H 6.165426 4.640041 7.103096 5.822151 6.956043 36 H 7.644270 6.331764 8.697793 7.564963 8.663209 37 H 6.465360 5.532890 7.557276 6.772922 7.691356 38 H 6.941323 5.232768 7.797638 6.318424 7.526715 39 H 8.742544 6.938318 9.626663 8.016562 9.304291 40 H 11.146381 10.215076 12.380331 11.546059 12.563439 41 H 11.163749 9.421691 12.094713 10.501224 11.793723 42 H 9.253000 8.554369 10.402838 9.785225 10.644392 43 H 2.922144 4.302858 4.253106 5.302090 5.281331 44 H 9.922140 8.409828 10.686358 9.293994 10.398766 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348077 3.339767 0.000000 34 H 9.900860 2.572273 1.783362 0.000000 35 H 8.204489 3.061781 4.242453 4.689392 0.000000 36 H 9.946375 2.508469 4.738243 4.531344 1.778360 37 H 9.003867 2.491294 4.902254 4.834513 1.775070 38 H 8.704705 4.038027 2.551191 3.500765 3.436630 39 H 10.460693 4.280403 4.511958 4.671559 3.440654 40 H 13.928093 4.518466 6.127564 4.698529 6.484040 41 H 12.944112 5.765785 6.580100 6.222928 5.499929 42 H 11.950327 4.682614 3.642109 2.538437 6.704337 43 H 6.624264 5.171127 4.619718 5.177143 5.921568 44 H 11.423814 6.866482 4.775616 5.185165 7.119673 45 H 4.588548 6.831618 5.976379 6.978677 6.622296 46 H 4.604825 5.577376 4.406046 5.887799 3.796974 47 H 2.671638 8.955057 7.753306 9.039998 8.118682 48 H 2.672689 8.057881 6.640579 8.249609 6.050730 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058454 4.609621 2.411442 0.000000 40 H 5.016282 6.225305 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217102 6.996832 4.581953 5.353537 4.200151 43 H 6.845619 5.663560 6.590822 8.268688 9.346254 44 H 7.142179 8.295275 3.774000 4.624579 6.596610 45 H 7.947776 6.665674 7.467789 9.247822 11.186741 46 H 5.509419 4.938340 4.305924 5.913602 9.449601 47 H 9.680454 8.464402 8.834297 10.687383 13.290138 48 H 7.817182 7.195472 6.406356 7.993922 11.885762 41 42 43 44 45 41 H 0.000000 42 H 6.137061 0.000000 43 H 10.426378 7.483059 0.000000 44 H 5.531116 4.165461 9.327003 0.000000 45 H 11.601973 9.282993 2.275971 10.376375 0.000000 46 H 8.397910 7.972695 4.767850 7.614192 4.292868 47 H 13.148667 11.233796 4.712738 11.635843 2.464323 48 H 10.445790 10.201516 6.321599 9.276681 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3190180434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000013 -0.000003009 -0.000001729 2 9 0.000000004 -0.000002323 -0.000001049 3 9 0.000000073 0.000001167 -0.000001160 4 8 -0.000000020 0.000001412 0.000000409 5 7 -0.000000203 -0.000001045 0.000002212 6 7 -0.000000047 -0.000000239 -0.000001005 7 7 -0.000000231 0.000000193 0.000003501 8 7 -0.000000470 -0.000001076 0.000004054 9 7 -0.000000034 0.000002614 0.000001241 10 6 0.000000038 0.000000037 -0.000000072 11 6 0.000000125 -0.000000425 -0.000001648 12 6 -0.000000074 -0.000001203 0.000001129 13 6 -0.000000017 0.000000313 -0.000000450 14 6 0.000000191 0.000000976 -0.000002801 15 6 0.000000192 -0.000000989 -0.000001506 16 6 0.000000095 -0.000000844 -0.000000728 17 6 0.000000038 0.000001826 -0.000000255 18 6 -0.000000043 -0.000001075 -0.000000968 19 6 0.000000064 -0.000000616 -0.000001077 20 6 0.000000074 0.000002136 -0.000000497 21 6 0.000000027 -0.000002082 0.000002956 22 6 0.000000052 -0.000002647 -0.000001162 23 6 0.000000090 0.000000922 -0.000000932 24 6 0.000000047 -0.000000298 -0.000000449 25 6 -0.000000137 0.000000061 0.000004191 26 6 0.000000154 -0.000001062 -0.000000562 27 6 0.000000043 0.000001307 -0.000000064 28 6 -0.000000027 -0.000000315 -0.000000223 29 6 0.000000102 0.000002007 0.000000581 30 6 0.000000059 0.000001226 0.000000404 31 6 -0.000000202 0.000001950 0.000000951 32 1 0.000000118 -0.000001332 -0.000002223 33 1 -0.000000160 -0.000001357 0.000001441 34 1 -0.000000078 -0.000002462 0.000000539 35 1 0.000000177 0.000001921 -0.000002292 36 1 0.000000210 0.000001438 -0.000002999 37 1 0.000000252 0.000000661 -0.000003927 38 1 -0.000000067 0.000001446 0.000001532 39 1 0.000000044 0.000002770 0.000000091 40 1 0.000000059 -0.000001565 -0.000001393 41 1 0.000000077 0.000003297 -0.000000359 42 1 -0.000000262 -0.000002989 0.000002393 43 1 0.000000042 -0.000003561 -0.000001141 44 1 -0.000000339 0.000001014 0.000005147 45 1 0.000000013 -0.000002295 -0.000000977 46 1 0.000000013 0.000001862 0.000000131 47 1 -0.000000041 -0.000000959 -0.000000196 48 1 -0.000000032 0.000003215 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001477 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 0.000000050 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 72 DE= -4.55D-12 DEPred=-1.48D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00257 0.00304 0.00380 0.00597 0.00731 Eigenvalues --- 0.00884 0.01090 0.01293 0.01461 0.01510 Eigenvalues --- 0.01732 0.01833 0.01929 0.02093 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02258 Eigenvalues --- 0.02273 0.02279 0.02281 0.02313 0.02479 Eigenvalues --- 0.02509 0.02749 0.02806 0.03760 0.04040 Eigenvalues --- 0.04761 0.04902 0.05212 0.05546 0.05651 Eigenvalues --- 0.05706 0.05854 0.05990 0.06710 0.06903 Eigenvalues --- 0.07594 0.08257 0.08291 0.09287 0.12662 Eigenvalues --- 0.14633 0.15604 0.15930 0.15990 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16045 0.16093 0.16158 0.16340 0.17199 Eigenvalues --- 0.17705 0.19561 0.21127 0.22028 0.22295 Eigenvalues --- 0.22636 0.22996 0.23467 0.24064 0.24116 Eigenvalues --- 0.24419 0.24720 0.24928 0.25013 0.25219 Eigenvalues --- 0.25521 0.25849 0.25951 0.26464 0.27674 Eigenvalues --- 0.28605 0.28803 0.29387 0.30356 0.31628 Eigenvalues --- 0.32631 0.33374 0.33983 0.34124 0.34494 Eigenvalues --- 0.34567 0.34577 0.34724 0.34921 0.35232 Eigenvalues --- 0.35466 0.35482 0.35520 0.35584 0.35610 Eigenvalues --- 0.35678 0.35765 0.35961 0.36096 0.36276 Eigenvalues --- 0.37089 0.40117 0.40833 0.42173 0.42572 Eigenvalues --- 0.43061 0.44041 0.44835 0.45905 0.46526 Eigenvalues --- 0.46656 0.46739 0.47429 0.47533 0.47753 Eigenvalues --- 0.48018 0.49628 0.49790 0.50320 0.52606 Eigenvalues --- 0.52919 0.53843 0.55697 0.56800 0.62117 Eigenvalues --- 0.64509 0.66137 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.53036578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57257300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 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D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95271 0.00000 0.00000 0.00003 0.00003 -2.95268 D90 0.18924 0.00000 0.00000 0.00003 0.00003 0.18927 D91 0.19865 0.00000 0.00000 0.00003 0.00003 0.19868 D92 -2.94258 0.00000 0.00000 0.00003 0.00003 -2.94255 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000020 0.000004 NO Predicted change in Energy=-1.066696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571567 2.611226 2 9 0 -3.549525 -0.897116 1.751084 3 9 0 -6.947289 -0.978531 -1.464773 4 8 0 -0.786407 0.288429 -1.238361 5 7 0 -2.180521 2.002264 0.773473 6 7 0 1.563256 -1.046932 0.241374 7 7 0 -1.974230 2.736716 -0.338715 8 7 0 -3.798884 3.473443 0.762218 9 7 0 8.678221 0.816136 -1.719461 10 6 0 -1.504052 -0.188474 -0.127703 11 6 0 -0.870762 -1.550155 0.279596 12 6 0 -1.369834 0.828211 1.031396 13 6 0 -2.977505 -0.400400 -0.488767 14 6 0 -0.778388 -2.495470 -0.920773 15 6 0 0.492172 -1.365267 0.895454 16 6 0 -3.933657 -0.749682 0.462340 17 6 0 -3.426571 -0.254433 -1.801818 18 6 0 2.659914 -0.941222 1.072564 19 6 0 -5.271456 -0.949376 0.170841 20 6 0 -4.760802 -0.446799 -2.148055 21 6 0 -3.278491 2.444671 1.407096 22 6 0 2.403267 -1.186809 2.393785 23 6 0 -5.659415 -0.790785 -1.151145 24 6 0 3.963371 -0.574835 0.487433 25 6 0 -2.968128 3.607878 -0.299713 26 6 0 5.148929 -0.668224 1.227436 27 6 0 4.018626 -0.123041 -0.836897 28 6 0 6.363552 -0.309409 0.665051 29 6 0 5.229473 0.236712 -1.409400 30 6 0 6.405819 0.145871 -0.657929 31 6 0 7.664667 0.517237 -1.246619 32 1 0 -1.528609 -1.982804 1.041223 33 1 0 -0.322143 1.130799 1.103926 34 1 0 -1.694224 0.405395 1.982312 35 1 0 -0.109021 -2.071976 -1.670110 36 1 0 -1.764324 -2.646641 -1.366302 37 1 0 -0.385597 -3.463926 -0.603876 38 1 0 -1.010264 1.228965 -1.350747 39 1 0 -2.700455 0.008080 -2.562255 40 1 0 -5.980415 -1.215598 0.944465 41 1 0 -5.107670 -0.334462 -3.168010 42 1 0 -3.645464 1.993843 2.318709 43 1 0 3.080932 -1.154939 3.233787 44 1 0 -3.090133 4.364750 -1.060858 45 1 0 5.128736 -1.036568 2.247592 46 1 0 3.098620 -0.057413 -1.405982 47 1 0 7.280464 -0.384610 1.238679 48 1 0 5.271295 0.588881 -2.434012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970459 3.352058 6.051195 2.988020 0.000000 6 N 2.561594 5.333122 8.680149 3.081189 4.857632 7 N 5.886854 4.478119 6.308913 2.866076 1.348681 8 N 7.036581 4.487964 5.889993 4.818885 2.187143 9 N 9.348774 12.825665 15.730298 9.491529 11.204191 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567252 2.871542 6.372062 2.404901 1.449875 13 C 4.983479 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168063 6.375922 2.801968 5.006601 15 C 1.746457 4.157714 7.814462 2.987080 4.300980 16 C 5.213305 1.352832 3.584427 3.724949 3.277727 17 C 6.213518 3.612655 3.610177 2.753661 3.643823 18 C 2.536444 6.246557 9.936691 4.327765 5.673040 19 C 6.521853 2.337722 2.341901 4.861448 4.316158 20 C 7.363724 4.107707 2.351667 4.142936 4.603378 21 C 5.810741 3.370360 5.781524 4.225909 1.342661 22 C 1.716613 5.994390 10.117546 5.053992 5.814354 23 C 7.468296 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625239 11.091284 5.126790 6.668633 25 C 7.005995 4.983850 6.182737 4.081630 2.085677 26 C 4.704224 8.717207 12.396079 6.497966 7.813990 27 C 4.970669 8.035779 11.017141 4.839300 6.748307 28 C 6.078994 9.989693 13.496754 7.423093 8.851937 29 C 6.288888 9.399203 12.237377 6.018533 7.924022 30 C 6.759236 10.295632 13.424633 7.217018 8.900582 31 C 8.193565 11.693790 14.689935 8.454175 10.159420 32 H 2.793052 2.401400 6.053980 3.302404 4.046906 33 H 3.272996 3.866167 7.412155 2.532082 2.078995 34 H 3.201778 2.278627 6.433687 3.348216 2.061011 35 H 4.394176 4.992186 6.928181 2.493346 5.182822 36 H 4.823984 3.995732 5.445679 3.096341 5.134606 37 H 3.898085 4.705825 7.069239 3.826669 5.915917 38 H 5.159407 4.537556 6.335164 0.973319 2.545546 39 H 6.413115 4.488339 4.495939 2.344114 3.920993 40 H 6.937547 2.580948 2.606813 5.831342 4.982275 41 H 8.317339 5.190557 2.588443 4.773348 5.437258 42 H 5.663009 2.947719 5.835391 4.871898 2.129291 43 H 2.453565 6.799106 11.075775 6.086028 6.610897 44 H 7.964209 5.983752 6.602382 4.685622 3.126261 45 H 4.431681 8.693570 12.633898 6.992596 8.051879 46 H 4.896163 7.407428 10.088221 3.903990 6.071378 47 H 6.783164 10.854210 14.494494 8.465408 9.768512 48 H 7.114327 9.875732 12.356780 6.181878 8.234998 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611743 10.911910 12.996083 0.000000 10 C 3.206485 2.970240 4.412238 10.354787 0.000000 11 C 2.485786 4.469588 5.834669 10.038856 1.555997 12 C 3.569777 2.425880 3.601388 10.417810 1.547634 13 C 4.644310 3.297056 4.152865 11.783485 1.531777 14 C 2.988669 5.398574 6.898100 10.051472 2.545149 15 C 1.294750 4.942932 6.468696 8.866098 2.533102 16 C 5.509377 4.078727 4.235903 12.894631 2.562437 17 C 5.449868 3.632759 4.539819 12.152320 2.550115 18 C 1.380113 6.082288 7.829538 6.863215 4.398397 19 C 6.835771 4.971783 4.698885 14.187450 3.855052 20 C 6.786990 4.601464 4.976271 13.505038 3.841220 21 C 6.082163 2.198692 1.321003 12.465570 3.526711 22 C 2.314747 6.482521 7.927587 7.765670 4.756230 23 C 7.360142 5.165646 5.030524 14.438593 4.321718 24 C 2.458449 6.848649 8.758805 5.388413 5.515468 25 C 6.518701 1.322224 1.354964 12.060138 4.072516 26 C 3.738020 8.048965 9.870826 4.831503 6.806521 27 C 2.836387 6.658883 8.752448 4.834542 5.568413 28 C 4.875068 8.933366 10.844101 3.508623 7.908368 29 C 4.220657 7.699981 9.833798 3.510803 6.867597 30 C 5.067736 8.777220 10.827074 2.596135 7.934670 31 C 6.472092 9.932709 12.007814 1.157675 9.263661 32 H 3.327948 4.937275 5.916302 10.937770 2.141638 33 H 3.006865 2.718377 4.206243 9.438065 2.157383 34 H 3.968790 3.301610 3.915500 11.020864 2.200229 35 H 2.738795 5.326832 7.091049 9.249825 2.805835 36 H 4.026969 5.484572 6.791573 11.007375 2.764861 37 H 3.217815 6.406406 7.851359 10.085448 3.493748 38 H 3.786497 2.055907 4.156767 9.704284 1.936180 39 H 5.210817 3.594022 4.926197 11.438423 2.719753 40 H 7.578242 5.772076 5.174881 15.036624 4.716180 41 H 7.525474 5.220679 5.626700 13.909456 4.717079 42 H 6.379059 3.225955 2.153002 13.021790 3.915748 43 H 3.357013 7.311799 8.652309 7.729776 5.766780 44 H 7.255077 2.101720 2.149503 12.309370 4.911036 45 H 4.091169 8.448596 10.111822 5.636388 7.096137 46 H 2.459731 5.888975 8.046341 5.656262 4.778678 47 H 5.841212 9.893443 11.741531 3.485126 8.892311 48 H 4.856247 7.842264 10.040157 3.488462 7.199214 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401302 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798651 2.529242 3.432101 6.006204 5.384729 22 C 3.914215 4.489176 6.154693 4.777218 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541435 7.011358 5.306238 3.583362 25 C 5.598200 3.471735 4.012745 6.513949 6.175295 26 C 6.157344 6.691191 8.309995 6.564048 4.720325 27 C 5.214339 5.781947 7.010277 5.352271 4.120685 28 C 7.350056 7.825194 9.412488 7.635510 5.970010 29 C 6.577116 7.061035 8.282992 6.618003 5.506424 30 C 7.530211 7.986250 9.400734 7.658891 6.298234 31 C 8.913865 9.322461 10.708512 8.970383 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016096 35 H 2.157289 4.159190 3.523909 1.090369 2.728184 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225056 2.442233 2.695900 3.756336 3.746034 39 H 3.721826 3.918864 2.131424 3.557607 4.902520 40 H 5.163578 5.044023 3.425809 5.672589 6.474503 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941343 2.862580 3.749732 6.234444 5.516277 43 H 4.949679 5.347217 7.150622 5.826812 3.494812 44 H 6.458214 4.454668 4.800691 7.240609 7.035138 45 H 6.334883 6.869348 8.579248 6.860105 4.840872 46 H 4.563490 5.166452 6.154528 4.605512 3.714924 47 H 8.289802 8.737366 10.402416 8.606048 6.867343 48 H 7.047270 7.494727 8.532606 6.957139 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394952 4.195739 6.844037 4.125505 4.816321 22 C 6.639139 7.242887 1.368139 7.993699 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743033 1.474997 9.247839 9.114460 25 C 4.527836 4.169405 7.365617 5.127895 4.803172 26 C 9.115119 9.104219 2.508726 10.477589 10.471187 27 C 8.082049 7.508615 2.482249 9.381044 8.882698 28 C 10.308611 10.096285 3.779178 11.663071 11.475352 29 C 9.404219 8.678842 3.761689 10.685198 10.040836 30 C 10.438476 9.906796 4.267104 11.757771 11.281186 31 C 11.791809 11.131904 5.705547 13.095932 12.495369 32 H 2.764047 3.830458 4.316202 3.979252 4.793525 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942715 4.213791 4.647531 4.232424 5.214409 35 H 4.574237 3.785095 4.058063 5.594645 4.950626 36 H 3.412974 2.945403 5.332018 4.188495 3.798595 37 H 4.592676 4.580768 4.295303 5.549303 5.534435 38 H 3.968445 2.870970 4.904321 5.021767 4.184545 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325070 4.699085 7.065782 3.989953 5.210824 43 H 7.553119 8.277428 2.212196 8.898667 9.537215 44 H 5.402692 4.690316 8.109740 5.874963 5.208084 45 H 9.241017 9.497511 2.735847 10.605870 10.838473 46 H 7.309089 6.540154 2.667728 8.563886 7.903975 47 H 11.246888 11.131135 4.656919 12.609914 12.508634 48 H 9.742267 8.761491 4.632127 10.968185 10.089469 21 22 23 24 25 21 C 0.000000 22 C 6.814952 0.000000 23 C 4.762517 8.816473 0.000000 24 C 7.899858 2.538230 9.763686 0.000000 25 C 2.088677 7.687381 5.226490 8.133901 0.000000 26 C 8.985756 3.027865 11.067655 1.400670 9.300745 27 C 8.054599 3.765408 9.706138 1.400365 7.938706 28 C 10.055078 4.409333 12.168896 2.421337 10.166423 29 C 9.230015 4.947532 10.940307 2.420661 8.932906 30 C 10.165366 5.206671 12.111584 2.792280 9.999235 31 C 11.424094 6.621076 13.388473 4.230740 11.113281 32 H 4.774777 4.233518 4.826070 5.696569 5.926724 33 H 3.249333 3.803012 6.104449 4.653480 3.886818 34 H 2.645642 4.415185 5.193470 5.933287 4.133566 35 H 6.317819 4.859048 5.719934 4.845699 6.504861 36 H 5.992153 5.799843 4.319980 6.366726 6.458000 37 H 6.879271 4.684975 5.937874 5.333978 7.534746 38 H 3.772068 5.613348 5.072852 5.600861 3.255324 39 H 4.693278 7.213742 3.374146 7.351664 4.260199 40 H 4.572963 8.508083 2.162195 9.974885 5.821321 41 H 5.656949 9.384787 2.140186 9.782833 5.324173 42 H 1.081181 6.834422 4.883650 8.236870 3.149607 43 H 7.532347 1.079745 9.785392 2.942393 8.471196 44 H 3.132568 8.540013 5.760981 8.749207 1.080316 45 H 9.138212 2.733519 11.313532 2.160887 9.675683 46 H 7.405497 4.024584 8.792380 2.144887 7.173815 47 H 10.932737 5.075909 13.164980 3.406416 11.105865 48 H 9.554942 5.889506 11.091873 3.405840 9.030928 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144743 8.076383 7.523528 8.388893 33 H 5.760588 4.917437 6.853126 6.159272 7.024222 34 H 6.967873 6.392484 8.195968 7.711663 8.523434 35 H 6.165415 4.640051 7.103086 5.822158 6.956041 36 H 7.644258 6.331773 8.697783 7.564970 8.663207 37 H 6.465341 5.532901 7.557259 6.772931 7.691352 38 H 6.941327 5.232753 7.797641 6.318411 7.526711 39 H 8.742539 6.938307 9.626658 8.016552 9.304283 40 H 11.146389 10.215075 12.380338 11.546058 12.563441 41 H 11.163744 9.421681 12.094707 10.501213 11.793713 42 H 9.253044 8.554374 10.402882 9.785234 10.644419 43 H 2.922148 4.302854 4.253107 5.302085 5.281328 44 H 9.922161 8.409809 10.686379 9.293978 10.398770 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348093 3.339763 0.000000 34 H 9.900877 2.572270 1.783362 0.000000 35 H 8.204487 3.061781 4.242460 4.689394 0.000000 36 H 9.946373 2.508469 4.738245 4.531341 1.778360 37 H 9.003862 2.491294 4.902256 4.834513 1.775070 38 H 8.704702 4.038027 2.551190 3.500765 3.436632 39 H 10.460684 4.280408 4.511957 4.671558 3.440652 40 H 13.928095 4.518467 6.127565 4.698529 6.484030 41 H 12.944101 5.765791 6.580098 6.222926 5.499923 42 H 11.950356 4.682603 3.642115 2.538438 6.704326 43 H 6.624261 5.171128 4.619721 5.177156 5.921567 44 H 11.423818 6.866481 4.775615 5.185166 7.119668 45 H 4.588548 6.831612 5.976414 6.978711 6.622277 46 H 4.604824 5.577382 4.406031 5.887791 3.796998 47 H 2.671637 8.955053 7.753339 9.040030 8.118667 48 H 2.672688 8.057885 6.640575 8.249609 6.050745 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058461 4.609625 2.411443 0.000000 40 H 5.016269 6.225297 5.995522 4.955059 0.000000 41 H 4.446379 6.218224 4.747155 2.505785 4.295408 42 H 6.217080 6.996819 4.581945 5.353514 4.200126 43 H 6.845619 5.663559 6.590815 8.268685 9.346266 44 H 7.142176 8.295272 3.773996 4.624567 6.596615 45 H 7.947757 6.665643 7.467798 9.247818 11.186752 46 H 5.509438 4.938367 4.305897 5.913589 9.449596 47 H 9.680440 8.464378 8.834304 10.687379 13.290148 48 H 7.817196 7.195490 6.406338 7.993909 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137030 0.000000 43 H 10.426379 7.483087 0.000000 44 H 5.531107 4.165461 9.327003 0.000000 45 H 11.601969 9.283050 2.275981 10.376410 0.000000 46 H 8.397898 7.972681 4.767843 7.614152 4.292868 47 H 13.148661 11.233851 4.712742 11.635875 2.464324 48 H 10.445776 10.201513 6.321593 9.276650 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191213138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000022 -0.000002994 -0.000001652 2 9 0.000000029 -0.000002338 -0.000000949 3 9 0.000000113 0.000001181 -0.000001146 4 8 0.000000036 0.000001286 0.000000447 5 7 -0.000000243 -0.000001341 0.000002436 6 7 0.000000252 -0.000000101 -0.000001069 7 7 -0.000000170 0.000000118 0.000002923 8 7 0.000000110 -0.000001150 0.000004099 9 7 -0.000000037 0.000002633 0.000001242 10 6 0.000000035 -0.000000032 -0.000000107 11 6 0.000000004 -0.000000345 -0.000001784 12 6 0.000000045 -0.000001423 0.000001056 13 6 0.000000020 0.000000387 -0.000000408 14 6 0.000000165 0.000000957 -0.000002813 15 6 0.000000057 -0.000001119 -0.000001382 16 6 -0.000000006 -0.000000829 -0.000000799 17 6 0.000000025 0.000001823 -0.000000293 18 6 0.000000044 -0.000001053 -0.000000855 19 6 0.000000023 -0.000000601 -0.000001155 20 6 0.000000061 0.000002132 -0.000000479 21 6 -0.000000351 -0.000001587 0.000002860 22 6 0.000000089 -0.000002685 -0.000001309 23 6 0.000000086 0.000000902 -0.000000835 24 6 -0.000000038 -0.000000289 -0.000000485 25 6 -0.000000661 0.000000184 0.000004598 26 6 -0.000000056 -0.000001023 -0.000000565 27 6 -0.000000019 0.000001166 0.000000074 28 6 -0.000000083 -0.000000330 0.000000087 29 6 -0.000000110 0.000001914 0.000000477 30 6 0.000000008 0.000001248 0.000000344 31 6 0.000000133 0.000002029 0.000000811 32 1 0.000000108 -0.000001335 -0.000002196 33 1 -0.000000051 -0.000001283 0.000001456 34 1 -0.000000119 -0.000002490 0.000000575 35 1 0.000000206 0.000001947 -0.000002304 36 1 0.000000225 0.000001440 -0.000002976 37 1 0.000000273 0.000000654 -0.000003920 38 1 -0.000000130 0.000001556 0.000001547 39 1 0.000000077 0.000002765 0.000000075 40 1 0.000000085 -0.000001555 -0.000001404 41 1 0.000000076 0.000003296 -0.000000377 42 1 -0.000000181 -0.000002972 0.000002342 43 1 -0.000000020 -0.000003564 -0.000001201 44 1 -0.000000271 0.000000931 0.000005178 45 1 0.000000034 -0.000002187 -0.000000965 46 1 0.000000055 0.000001779 0.000000095 47 1 0.000000042 -0.000000861 -0.000000136 48 1 0.000000010 0.000003158 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005178 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000128 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 73 DE= 7.73D-12 DEPred=-1.07D-11 R=-7.25D-01 Trust test=-7.25D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00318 0.00439 0.00665 0.00732 Eigenvalues --- 0.00911 0.01090 0.01321 0.01468 0.01515 Eigenvalues --- 0.01745 0.01838 0.01934 0.02094 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02257 Eigenvalues --- 0.02273 0.02281 0.02286 0.02313 0.02490 Eigenvalues --- 0.02513 0.02776 0.02830 0.03780 0.04055 Eigenvalues --- 0.04779 0.04903 0.05210 0.05546 0.05650 Eigenvalues --- 0.05724 0.05887 0.06037 0.06868 0.07035 Eigenvalues --- 0.07660 0.08266 0.08356 0.09303 0.12673 Eigenvalues --- 0.14650 0.15649 0.15930 0.15992 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16046 0.16097 0.16207 0.16359 0.17291 Eigenvalues --- 0.17648 0.19686 0.21217 0.22028 0.22304 Eigenvalues --- 0.22640 0.23087 0.23483 0.24054 0.24121 Eigenvalues --- 0.24371 0.24656 0.24929 0.25004 0.25221 Eigenvalues --- 0.25666 0.25765 0.26093 0.26498 0.27803 Eigenvalues --- 0.28695 0.28893 0.29428 0.30553 0.31630 Eigenvalues --- 0.32641 0.33417 0.33986 0.34225 0.34495 Eigenvalues --- 0.34560 0.34579 0.34702 0.34917 0.35258 Eigenvalues --- 0.35473 0.35488 0.35538 0.35603 0.35613 Eigenvalues --- 0.35687 0.35821 0.35965 0.36148 0.36274 Eigenvalues --- 0.37341 0.40136 0.40867 0.42217 0.42620 Eigenvalues --- 0.43067 0.44062 0.44978 0.45927 0.46565 Eigenvalues --- 0.46696 0.46825 0.47464 0.47524 0.47753 Eigenvalues --- 0.47993 0.49646 0.50295 0.51221 0.52576 Eigenvalues --- 0.52896 0.53850 0.56058 0.56852 0.62204 Eigenvalues --- 0.64424 0.66828 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.40492000D-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: 0.20726 0.79274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 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0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 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D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13130 D26 0.01682 0.00000 -0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00000 0.00000 -0.90952 D31 1.23911 0.00000 0.00000 -0.00000 0.00000 1.23911 D32 -2.99363 -0.00000 0.00000 -0.00000 0.00000 -2.99362 D33 -2.97548 0.00000 0.00000 -0.00000 0.00000 -2.97548 D34 -0.82686 0.00000 0.00001 -0.00000 0.00000 -0.82686 D35 1.22359 0.00000 0.00000 -0.00000 0.00000 1.22360 D36 1.18433 0.00000 0.00000 -0.00000 0.00000 1.18433 D37 -2.95023 0.00000 0.00000 -0.00000 0.00000 -2.95022 D38 -0.89978 -0.00000 0.00000 -0.00000 0.00000 -0.89977 D39 1.29236 0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 0.00000 0.00000 -0.00000 0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 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0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.531394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571576 2.611220 2 9 0 -3.549523 -0.897114 1.751083 3 9 0 -6.947292 -0.978526 -1.464769 4 8 0 -0.786409 0.288428 -1.238367 5 7 0 -2.180518 2.002261 0.773474 6 7 0 1.563255 -1.046935 0.241371 7 7 0 -1.974234 2.736711 -0.338717 8 7 0 -3.798870 3.473452 0.762239 9 7 0 8.678220 0.816143 -1.719454 10 6 0 -1.504053 -0.188476 -0.127708 11 6 0 -0.870763 -1.550158 0.279588 12 6 0 -1.369831 0.828207 1.031392 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778388 -2.495471 -0.920783 15 6 0 0.492171 -1.365272 0.895448 16 6 0 -3.933657 -0.749680 0.462340 17 6 0 -3.426573 -0.254433 -1.801820 18 6 0 2.659912 -0.941225 1.072563 19 6 0 -5.271456 -0.949372 0.170842 20 6 0 -4.760806 -0.446798 -2.148054 21 6 0 -3.278476 2.444677 1.407111 22 6 0 2.403263 -1.186817 2.393782 23 6 0 -5.659417 -0.790782 -1.151143 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968125 3.607880 -0.299703 26 6 0 5.148924 -0.668199 1.227446 27 6 0 4.018629 -0.123065 -0.836905 28 6 0 6.363547 -0.309382 0.665063 29 6 0 5.229475 0.236689 -1.409407 30 6 0 6.405818 0.145873 -0.657926 31 6 0 7.664666 0.517242 -1.246614 32 1 0 -1.528610 -1.982809 1.041213 33 1 0 -0.322139 1.130794 1.103920 34 1 0 -1.694219 0.405389 1.982308 35 1 0 -0.109021 -2.071975 -1.670118 36 1 0 -1.764324 -2.646640 -1.366314 37 1 0 -0.385598 -3.463928 -0.603888 38 1 0 -1.010269 1.228963 -1.350753 39 1 0 -2.700459 0.008077 -2.562258 40 1 0 -5.980415 -1.215593 0.944468 41 1 0 -5.107675 -0.334461 -3.168009 42 1 0 -3.645441 1.993852 2.318728 43 1 0 3.080927 -1.154950 3.233785 44 1 0 -3.090135 4.364753 -1.060847 45 1 0 5.128727 -1.036522 2.247609 46 1 0 3.098626 -0.057457 -1.405997 47 1 0 7.280455 -0.384562 1.238699 48 1 0 5.271302 0.588839 -2.434024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970457 3.352054 6.051195 2.988020 0.000000 6 N 2.561594 5.333120 8.680150 3.081191 4.857629 7 N 5.886856 4.478112 6.308905 2.866076 1.348681 8 N 7.036576 4.487966 5.890012 4.818892 2.187143 9 N 9.348775 12.825661 15.730300 9.491529 11.204185 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567251 2.871540 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987082 4.300979 16 C 5.213301 1.352832 3.584427 3.724949 3.277724 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327767 5.673035 19 C 6.521849 2.337722 2.341901 4.861447 4.316156 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810734 3.370364 5.781542 4.225915 1.342661 22 C 1.716613 5.994385 10.117543 5.053994 5.814349 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625235 11.091284 5.126792 6.668627 25 C 7.005994 4.983846 6.182740 4.081635 2.085677 26 C 4.704224 8.717200 12.396079 6.497964 7.813972 27 C 4.970670 8.035779 11.017144 4.839306 6.748315 28 C 6.078994 9.989685 13.496754 7.423091 8.851920 29 C 6.288889 9.399203 12.237381 6.018538 7.924028 30 C 6.759237 10.295628 13.424635 7.217019 8.900575 31 C 8.193566 11.693786 14.689937 8.454176 10.159414 32 H 2.793052 2.401403 6.053978 3.302403 4.046906 33 H 3.272998 3.866166 7.412156 2.532081 2.078995 34 H 3.201773 2.278626 6.433688 3.348216 2.061011 35 H 4.394176 4.992190 6.928186 2.493344 5.182821 36 H 4.823984 3.995739 5.445682 3.096339 5.134607 37 H 3.898085 4.705830 7.069241 3.826668 5.915917 38 H 5.159411 4.537554 6.335160 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920997 40 H 6.937542 2.580948 2.606813 5.831342 4.982272 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.662999 2.947729 5.835418 4.871905 2.129291 43 H 2.453564 6.799099 11.075771 6.086030 6.610893 44 H 7.964210 5.983747 6.602382 4.685626 3.126261 45 H 4.431681 8.693560 12.633897 6.992593 8.051853 46 H 4.896164 7.407432 10.088226 3.904002 6.071399 47 H 6.783164 10.854201 14.494493 8.465404 9.768489 48 H 7.114329 9.875734 12.356785 6.181885 8.235012 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611743 10.911911 12.996071 0.000000 10 C 3.206485 2.970238 4.412245 10.354786 0.000000 11 C 2.485787 4.469586 5.834675 10.038856 1.555997 12 C 3.569773 2.425880 3.601389 10.417803 1.547634 13 C 4.644310 3.297049 4.152877 11.783485 1.531777 14 C 2.988670 5.398572 6.898109 10.051473 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078719 4.235912 12.894629 2.562437 17 C 5.449869 3.632754 4.539839 12.152322 2.550115 18 C 1.380113 6.082289 7.829530 6.863216 4.398396 19 C 6.835771 4.971774 4.698898 14.187450 3.855052 20 C 6.786992 4.601458 4.976293 13.505041 3.841220 21 C 6.082159 2.198692 1.321003 12.465557 3.526718 22 C 2.314747 6.482523 7.927578 7.765671 4.756229 23 C 7.360143 5.165638 5.030543 14.438595 4.321718 24 C 2.458449 6.848649 8.758795 5.388413 5.515466 25 C 6.518702 1.322224 1.354964 12.060135 4.072519 26 C 3.738022 8.048954 9.870800 4.831503 6.806517 27 C 2.836384 6.658898 8.752456 4.834542 5.568415 28 C 4.875070 8.933356 10.844076 3.508624 7.908364 29 C 4.220655 7.699995 9.833804 3.510803 6.867599 30 C 5.067736 8.777221 10.827063 2.596135 7.934669 31 C 6.472092 9.932710 12.007803 1.157675 9.263660 32 H 3.327948 4.937273 5.916307 10.937770 2.141638 33 H 3.006859 2.718380 4.206240 9.438056 2.157383 34 H 3.968783 3.301610 3.915500 11.020855 2.200229 35 H 2.738796 5.326829 7.091058 9.249825 2.805835 36 H 4.026970 5.484568 6.791586 11.007375 2.764861 37 H 3.217816 6.406403 7.851367 10.085449 3.493748 38 H 3.786501 2.055907 4.156773 9.704286 1.936180 39 H 5.210819 3.594020 4.926217 11.438427 2.719753 40 H 7.578241 5.772067 5.174891 15.036622 4.716180 41 H 7.525476 5.220675 5.626724 13.909461 4.717079 42 H 6.379052 3.225955 2.153002 13.021771 3.915756 43 H 3.357013 7.311802 8.652297 7.729779 5.766779 44 H 7.255079 2.101720 2.149503 12.309370 4.911038 45 H 4.091172 8.448576 10.111784 5.636387 7.096131 46 H 2.459726 5.889004 8.046366 5.656262 4.778686 47 H 5.841214 9.893425 11.741496 3.485127 8.892305 48 H 4.856244 7.842286 10.040174 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798656 2.529242 3.432114 6.006212 5.384727 22 C 3.914215 4.489171 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541429 7.011358 5.306239 3.583362 25 C 5.598203 3.471735 4.012748 6.513953 6.175296 26 C 6.157346 6.691175 8.309992 6.564057 4.720326 27 C 5.214336 5.781950 7.010280 5.352263 4.120683 28 C 7.350058 7.825179 9.412485 7.635518 5.970011 29 C 6.577114 7.061036 8.282995 6.617997 5.506423 30 C 7.530211 7.986244 9.400734 7.658891 6.298234 31 C 8.913865 9.322454 10.708512 8.970383 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721824 3.918865 2.131424 3.557604 4.902520 40 H 5.163579 5.044022 3.425809 5.672594 6.474502 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941350 2.862580 3.749749 6.234456 5.516273 43 H 4.949678 5.347213 7.150620 5.826812 3.494812 44 H 6.458216 4.454669 4.800692 7.240612 7.035140 45 H 6.334888 6.869326 8.579244 6.860120 4.840875 46 H 4.563485 5.166466 6.154535 4.605495 3.714921 47 H 8.289805 8.737347 10.402412 8.606059 6.867344 48 H 7.047266 7.494735 8.532610 6.957127 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394962 4.195756 6.844027 4.125518 4.816340 22 C 6.639135 7.242887 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743035 1.474997 9.247838 9.114462 25 C 4.527835 4.169412 7.365615 5.127894 4.803179 26 C 9.115114 9.104219 2.508727 10.477585 10.471187 27 C 8.082050 7.508619 2.482249 9.381046 8.882702 28 C 10.308606 10.096286 3.779178 11.663067 11.475353 29 C 9.404220 8.678846 3.761689 10.685200 10.040840 30 C 10.438475 9.906799 4.267105 11.757770 11.281189 31 C 11.791807 11.131906 5.705547 13.095931 12.495372 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631374 5.449171 5.724150 34 H 2.942715 4.213792 4.647522 4.232425 5.214410 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412981 2.945402 5.332019 4.188501 3.798595 37 H 4.592680 4.580767 4.295305 5.549307 5.534434 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325088 4.699107 7.065768 3.989976 5.210850 43 H 7.553115 8.277428 2.212197 8.898662 9.537214 44 H 5.402689 4.690321 8.109740 5.874959 5.208088 45 H 9.241010 9.497510 2.735847 10.605865 10.838473 46 H 7.309094 6.540161 2.667728 8.563890 7.903980 47 H 11.246882 11.131134 4.656919 12.609909 12.508635 48 H 9.742270 8.761496 4.632127 10.968189 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762535 8.816470 0.000000 24 C 7.899846 2.538231 9.763687 0.000000 25 C 2.088677 7.687379 5.226493 8.133899 0.000000 26 C 8.985729 3.027863 11.067653 1.400670 9.300727 27 C 8.054604 3.765410 9.706141 1.400365 7.938720 28 C 10.055052 4.409332 12.168895 2.421337 10.166406 29 C 9.230017 4.947534 10.940310 2.420661 8.932919 30 C 10.165354 5.206672 12.111585 2.792280 9.999232 31 C 11.424081 6.621077 13.388475 4.230740 11.113278 32 H 4.774782 4.233518 4.826067 5.696569 5.926725 33 H 3.249329 3.803009 6.104449 4.653472 3.886819 34 H 2.645641 4.415177 5.193471 5.933278 4.133565 35 H 6.317826 4.859049 5.719938 4.845700 6.504866 36 H 5.992165 5.799843 4.319984 6.366727 6.458005 37 H 6.879278 4.684976 5.937876 5.333980 7.534749 38 H 3.772073 5.613353 5.072849 5.600865 3.255328 39 H 4.693294 7.213743 3.374146 7.351667 4.260210 40 H 4.572974 8.508078 2.162195 9.974882 5.821318 41 H 5.656969 9.384787 2.140186 9.782836 5.324182 42 H 1.081181 6.834406 4.883676 8.236855 3.149607 43 H 7.532334 1.079745 9.785388 2.942394 8.471194 44 H 3.132568 8.540013 5.760981 8.749207 1.080316 45 H 9.138175 2.733516 11.313530 2.160887 9.675654 46 H 7.405516 4.024587 8.792385 2.144887 7.173845 47 H 10.932702 5.075907 13.164979 3.406416 11.105840 48 H 9.554954 5.889509 11.091878 3.405840 9.030952 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144741 8.076385 7.523525 8.388893 33 H 5.760569 4.917441 6.853108 6.159274 7.024213 34 H 6.967855 6.392484 8.195951 7.711662 8.523425 35 H 6.165423 4.640042 7.103093 5.822151 6.956041 36 H 7.644267 6.331765 8.697790 7.564964 8.663208 37 H 6.465355 5.532890 7.557271 6.772922 7.691353 38 H 6.941324 5.232765 7.797639 6.318422 7.526715 39 H 8.742540 6.938313 9.626660 8.016557 9.304286 40 H 11.146385 10.215076 12.380334 11.546059 12.563440 41 H 11.163746 9.421686 12.094709 10.501218 11.793717 42 H 9.253013 8.554374 10.402852 9.785231 10.644402 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922146 8.409827 10.686365 9.293994 10.398770 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348085 3.339765 0.000000 34 H 9.900868 2.572271 1.783362 0.000000 35 H 8.204487 3.061781 4.242456 4.689393 0.000000 36 H 9.946373 2.508469 4.738244 4.531343 1.778360 37 H 9.003864 2.491294 4.902255 4.834513 1.775070 38 H 8.704705 4.038027 2.551192 3.500766 3.436631 39 H 10.460688 4.280405 4.511958 4.671559 3.440651 40 H 13.928094 4.518467 6.127564 4.698529 6.484035 41 H 12.944105 5.765788 6.580099 6.222928 5.499925 42 H 11.950338 4.682611 3.642110 2.538437 6.704335 43 H 6.624264 5.171127 4.619719 5.177148 5.921568 44 H 11.423818 6.866481 4.775616 5.185165 7.119672 45 H 4.588548 6.831617 5.976389 6.978687 6.622292 46 H 4.604824 5.577377 4.406048 5.887801 3.796978 47 H 2.671638 8.955056 7.753316 9.040008 8.118678 48 H 2.672689 8.057882 6.640583 8.249613 6.050732 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058456 4.609622 2.411441 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217097 6.996829 4.581952 5.353533 4.200147 43 H 6.845619 5.663559 6.590820 8.268686 9.346259 44 H 7.142179 8.295274 3.773999 4.624576 6.596610 45 H 7.947771 6.665666 7.467791 9.247819 11.186745 46 H 5.509422 4.938344 4.305919 5.913596 9.449600 47 H 9.680450 8.464395 8.834298 10.687380 13.290141 48 H 7.817184 7.195473 6.406353 7.993916 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137056 0.000000 43 H 10.426378 7.483068 0.000000 44 H 5.531113 4.165461 9.327003 0.000000 45 H 11.601971 9.283008 2.275973 10.376384 0.000000 46 H 8.397904 7.972696 4.767848 7.614187 4.292868 47 H 13.148664 11.233811 4.712739 11.635852 2.464323 48 H 10.445783 10.201520 6.321598 9.276679 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189882707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3430 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002986 -0.000001709 2 9 0.000000016 -0.000002331 -0.000000973 3 9 0.000000075 0.000001168 -0.000001164 4 8 -0.000000012 0.000001359 0.000000447 5 7 -0.000000231 -0.000001065 0.000002412 6 7 0.000000129 -0.000000182 -0.000001086 7 7 -0.000000105 0.000000286 0.000003331 8 7 -0.000000311 -0.000001256 0.000004066 9 7 -0.000000029 0.000002609 0.000001231 10 6 -0.000000021 -0.000000010 -0.000000119 11 6 0.000000068 -0.000000386 -0.000001727 12 6 -0.000000053 -0.000001316 0.000001071 13 6 -0.000000009 0.000000328 -0.000000433 14 6 0.000000177 0.000000980 -0.000002809 15 6 0.000000029 -0.000001058 -0.000001394 16 6 0.000000073 -0.000000830 -0.000000883 17 6 0.000000093 0.000001836 -0.000000183 18 6 0.000000070 -0.000001075 -0.000000889 19 6 0.000000060 -0.000000618 -0.000001082 20 6 0.000000066 0.000002139 -0.000000506 21 6 -0.000000190 -0.000001931 0.000002890 22 6 0.000000043 -0.000002642 -0.000001224 23 6 0.000000076 0.000000899 -0.000000863 24 6 0.000000000 -0.000000295 -0.000000483 25 6 -0.000000297 0.000000119 0.000004291 26 6 0.000000014 -0.000001110 -0.000000555 27 6 0.000000020 0.000001295 0.000000046 28 6 0.000000010 -0.000000359 -0.000000174 29 6 0.000000034 0.000002034 0.000000562 30 6 0.000000052 0.000001240 0.000000363 31 6 -0.000000111 0.000001980 0.000000921 32 1 0.000000129 -0.000001342 -0.000002216 33 1 -0.000000108 -0.000001321 0.000001443 34 1 -0.000000082 -0.000002461 0.000000560 35 1 0.000000181 0.000001922 -0.000002294 36 1 0.000000227 0.000001442 -0.000002985 37 1 0.000000263 0.000000654 -0.000003922 38 1 -0.000000063 0.000001490 0.000001538 39 1 0.000000034 0.000002773 0.000000085 40 1 0.000000067 -0.000001567 -0.000001407 41 1 0.000000068 0.000003301 -0.000000377 42 1 -0.000000222 -0.000002988 0.000002336 43 1 0.000000010 -0.000003560 -0.000001177 44 1 -0.000000307 0.000000996 0.000005154 45 1 0.000000029 -0.000002304 -0.000000990 46 1 0.000000020 0.000001885 0.000000132 47 1 0.000000002 -0.000000978 -0.000000183 48 1 -0.000000023 0.000003239 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000070 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 74 DE= -1.09D-11 DEPred=-5.53D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00258 0.00345 0.00376 0.00566 0.00693 Eigenvalues --- 0.00858 0.01090 0.01252 0.01464 0.01509 Eigenvalues --- 0.01725 0.01830 0.01929 0.02094 0.02121 Eigenvalues --- 0.02150 0.02157 0.02183 0.02189 0.02200 Eigenvalues --- 0.02205 0.02214 0.02225 0.02238 0.02260 Eigenvalues --- 0.02273 0.02278 0.02281 0.02312 0.02473 Eigenvalues --- 0.02509 0.02756 0.02804 0.03783 0.04036 Eigenvalues --- 0.04777 0.04903 0.05218 0.05543 0.05651 Eigenvalues --- 0.05704 0.05881 0.05988 0.06588 0.06809 Eigenvalues --- 0.07603 0.08167 0.08275 0.09273 0.12653 Eigenvalues --- 0.14632 0.15552 0.15929 0.15988 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16048 0.16086 0.16155 0.16347 0.17201 Eigenvalues --- 0.17747 0.19527 0.21140 0.22028 0.22271 Eigenvalues --- 0.22624 0.22932 0.23446 0.24059 0.24100 Eigenvalues --- 0.24424 0.24743 0.24928 0.25015 0.25214 Eigenvalues --- 0.25518 0.25877 0.25978 0.26467 0.27666 Eigenvalues --- 0.28582 0.28653 0.29373 0.30237 0.31613 Eigenvalues --- 0.32626 0.33427 0.34016 0.34147 0.34494 Eigenvalues --- 0.34565 0.34576 0.34729 0.34933 0.35236 Eigenvalues --- 0.35464 0.35482 0.35519 0.35582 0.35609 Eigenvalues --- 0.35677 0.35770 0.35967 0.36099 0.36272 Eigenvalues --- 0.37057 0.40127 0.40879 0.42193 0.42579 Eigenvalues --- 0.43047 0.43986 0.44704 0.45909 0.46372 Eigenvalues --- 0.46644 0.46700 0.47395 0.47528 0.47744 Eigenvalues --- 0.48007 0.49340 0.49698 0.50351 0.52531 Eigenvalues --- 0.52895 0.53842 0.55653 0.56856 0.61960 Eigenvalues --- 0.64602 0.66647 1.29788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.99221172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65941 0.34059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 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1.92664 A55 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 0.00000 2.08030 A66 2.00272 -0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 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-3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.060845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571570 2.611223 2 9 0 -3.549523 -0.897117 1.751082 3 9 0 -6.947291 -0.978531 -1.464771 4 8 0 -0.786409 0.288430 -1.238365 5 7 0 -2.180521 2.002262 0.773474 6 7 0 1.563255 -1.046933 0.241372 7 7 0 -1.974234 2.736714 -0.338716 8 7 0 -3.798875 3.473451 0.762233 9 7 0 8.678222 0.816136 -1.719458 10 6 0 -1.504053 -0.188474 -0.127707 11 6 0 -0.870762 -1.550156 0.279591 12 6 0 -1.369833 0.828208 1.031394 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778387 -2.495470 -0.920779 15 6 0 0.492171 -1.365269 0.895450 16 6 0 -3.933657 -0.749682 0.462339 17 6 0 -3.426573 -0.254433 -1.801820 18 6 0 2.659913 -0.941222 1.072563 19 6 0 -5.271456 -0.949376 0.170841 20 6 0 -4.760805 -0.446800 -2.148055 21 6 0 -3.278482 2.444676 1.407106 22 6 0 2.403264 -1.186812 2.393783 23 6 0 -5.659416 -0.790785 -1.151144 24 6 0 3.963370 -0.574835 0.487434 25 6 0 -2.968126 3.607882 -0.299705 26 6 0 5.148926 -0.668208 1.227442 27 6 0 4.018629 -0.123056 -0.836902 28 6 0 6.363549 -0.309393 0.665058 29 6 0 5.229475 0.236696 -1.409405 30 6 0 6.405819 0.145871 -0.657927 31 6 0 7.664668 0.517237 -1.246617 32 1 0 -1.528609 -1.982807 1.041216 33 1 0 -0.322142 1.130797 1.103923 34 1 0 -1.694222 0.405391 1.982309 35 1 0 -0.109021 -2.071974 -1.670115 36 1 0 -1.764323 -2.646641 -1.366309 37 1 0 -0.385596 -3.463926 -0.603884 38 1 0 -1.010268 1.228965 -1.350751 39 1 0 -2.700458 0.008079 -2.562257 40 1 0 -5.980414 -1.215599 0.944466 41 1 0 -5.107674 -0.334462 -3.168009 42 1 0 -3.645450 1.993849 2.318721 43 1 0 3.080928 -1.154944 3.233786 44 1 0 -3.090134 4.364755 -1.060849 45 1 0 5.128730 -1.036538 2.247603 46 1 0 3.098624 -0.057441 -1.405991 47 1 0 7.280459 -0.384581 1.238691 48 1 0 5.271300 0.588853 -2.434020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970458 3.352057 6.051196 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081191 4.857631 7 N 5.886855 4.478116 6.308910 2.866076 1.348681 8 N 7.036577 4.487968 5.890010 4.818890 2.187143 9 N 9.348775 12.825663 15.730300 9.491530 11.204191 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567251 2.871541 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168066 6.375923 2.801968 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277726 17 C 6.213517 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246554 9.936691 4.327767 5.673038 19 C 6.521850 2.337722 2.341901 4.861448 4.316158 20 C 7.363722 4.107707 2.351667 4.142936 4.603379 21 C 5.810736 3.370365 5.781538 4.225913 1.342661 22 C 1.716613 5.994386 10.117544 5.053994 5.814351 23 C 7.468293 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625237 11.091284 5.126792 6.668631 25 C 7.005994 4.983850 6.182743 4.081634 2.085677 26 C 4.704224 8.717203 12.396079 6.497966 7.813980 27 C 4.970670 8.035780 11.017143 4.839305 6.748314 28 C 6.078994 9.989689 13.496755 7.423093 8.851928 29 C 6.288888 9.399203 12.237380 6.018537 7.924028 30 C 6.759237 10.295630 13.424635 7.217020 8.900580 31 C 8.193566 11.693788 14.689937 8.454177 10.159420 32 H 2.793052 2.401401 6.053978 3.302403 4.046906 33 H 3.272996 3.866166 7.412156 2.532082 2.078995 34 H 3.201775 2.278626 6.433687 3.348216 2.061011 35 H 4.394176 4.992188 6.928183 2.493345 5.182821 36 H 4.823984 3.995736 5.445681 3.096341 5.134607 37 H 3.898086 4.705828 7.069240 3.826668 5.915917 38 H 5.159409 4.537555 6.335162 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344114 3.920995 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437260 42 H 5.663002 2.947728 5.835410 4.871903 2.129291 43 H 2.453564 6.799101 11.075773 6.086029 6.610895 44 H 7.964209 5.983752 6.602388 4.685626 3.126261 45 H 4.431681 8.693564 12.633898 6.992595 8.051864 46 H 4.896163 7.407431 10.088225 3.903999 6.071393 47 H 6.783164 10.854205 14.494494 8.465407 9.768500 48 H 7.114328 9.875734 12.356784 6.181883 8.235009 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611743 10.911914 12.996078 0.000000 10 C 3.206486 2.970239 4.412244 10.354788 0.000000 11 C 2.485787 4.469587 5.834674 10.038856 1.555997 12 C 3.569775 2.425880 3.601389 10.417809 1.547634 13 C 4.644311 3.297053 4.152875 11.783486 1.531777 14 C 2.988670 5.398573 6.898108 10.051471 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078724 4.235912 12.894631 2.562437 17 C 5.449869 3.632757 4.539834 12.152323 2.550115 18 C 1.380113 6.082289 7.829533 6.863215 4.398397 19 C 6.835771 4.971779 4.698898 14.187451 3.855052 20 C 6.786992 4.601461 4.976288 13.505041 3.841220 21 C 6.082161 2.198692 1.321003 12.465565 3.526716 22 C 2.314747 6.482522 7.927581 7.765671 4.756229 23 C 7.360143 5.165643 5.030540 14.438595 4.321718 24 C 2.458449 6.848650 8.758800 5.388413 5.515467 25 C 6.518702 1.322224 1.354964 12.060139 4.072519 26 C 3.738021 8.048960 9.870811 4.831503 6.806519 27 C 2.836385 6.658894 8.752454 4.834542 5.568415 28 C 4.875069 8.933362 10.844087 3.508624 7.908367 29 C 4.220656 7.699992 9.833804 3.510803 6.867599 30 C 5.067736 8.777224 10.827070 2.596135 7.934671 31 C 6.472092 9.932713 12.007810 1.157675 9.263662 32 H 3.327948 4.937274 5.916307 10.937769 2.141638 33 H 3.006862 2.718379 4.206240 9.438063 2.157383 34 H 3.968787 3.301610 3.915500 11.020861 2.200229 35 H 2.738796 5.326831 7.091056 9.249824 2.805835 36 H 4.026970 5.484571 6.791584 11.007374 2.764862 37 H 3.217815 6.406405 7.851366 10.085446 3.493748 38 H 3.786501 2.055907 4.156771 9.704288 1.936180 39 H 5.210820 3.594021 4.926211 11.438427 2.719753 40 H 7.578241 5.772072 5.174892 15.036623 4.716180 41 H 7.525476 5.220678 5.626719 13.909460 4.717079 42 H 6.379055 3.225955 2.153002 13.021781 3.915754 43 H 3.357013 7.311801 8.652301 7.729778 5.766780 44 H 7.255079 2.101720 2.149503 12.309373 4.911039 45 H 4.091171 8.448584 10.111798 5.636387 7.096134 46 H 2.459728 5.888995 8.046359 5.656262 4.778684 47 H 5.841213 9.893434 11.741511 3.485127 8.892309 48 H 4.856245 7.842281 10.040170 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432111 6.006210 5.384728 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541433 7.011359 5.306238 3.583362 25 C 5.598203 3.471735 4.012749 6.513953 6.175296 26 C 6.157345 6.691182 8.309994 6.564053 4.720326 27 C 5.214337 5.781951 7.010279 5.352265 4.120684 28 C 7.350057 7.825187 9.412487 7.635514 5.970011 29 C 6.577115 7.061038 8.282995 6.617998 5.506423 30 C 7.530211 7.986248 9.400735 7.658890 6.298234 31 C 8.913865 9.322459 10.708513 8.970382 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898679 4.204958 3.016093 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756335 3.746037 39 H 3.721826 3.918865 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672591 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941348 2.862580 3.749744 6.234452 5.516275 43 H 4.949679 5.347214 7.150621 5.826812 3.494812 44 H 6.458217 4.454669 4.800694 7.240613 7.035140 45 H 6.334886 6.869336 8.579246 6.860114 4.840874 46 H 4.563487 5.166462 6.154533 4.605501 3.714922 47 H 8.289804 8.737356 10.402414 8.606054 6.867344 48 H 7.047267 7.494734 8.532610 6.957130 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394961 4.195751 6.844031 4.125516 4.816335 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114462 25 C 4.527838 4.169412 7.365616 5.127898 4.803180 26 C 9.115116 9.104220 2.508727 10.477587 10.471188 27 C 8.082050 7.508618 2.482249 9.381046 8.882701 28 C 10.308609 10.096286 3.779178 11.663069 11.475354 29 C 9.404220 8.678846 3.761689 10.685200 10.040840 30 C 10.438476 9.906799 4.267105 11.757771 11.281189 31 C 11.791809 11.131907 5.705547 13.095932 12.495372 32 H 2.764046 3.830456 4.316202 3.979250 4.793522 33 H 4.121999 4.472102 3.631377 5.449172 5.724150 34 H 2.942715 4.213791 4.647527 4.232424 5.214409 35 H 4.574239 3.785096 4.058064 5.594648 4.950627 36 H 3.412978 2.945403 5.332018 4.188498 3.798596 37 H 4.592678 4.580768 4.295303 5.549305 5.534435 38 H 3.968443 2.870969 4.904324 5.021766 4.184544 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325083 4.699100 7.065774 3.989970 5.210842 43 H 7.553116 8.277428 2.212196 8.898663 9.537214 44 H 5.402694 4.690323 8.109740 5.874965 5.208091 45 H 9.241013 9.497511 2.735847 10.605867 10.838473 46 H 7.309093 6.540159 2.667728 8.563889 7.903979 47 H 11.246885 11.131136 4.656919 12.609912 12.508635 48 H 9.742269 8.761496 4.632127 10.968188 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762531 8.816471 0.000000 24 C 7.899852 2.538230 9.763687 0.000000 25 C 2.088677 7.687379 5.226496 8.133901 0.000000 26 C 8.985741 3.027864 11.067654 1.400670 9.300735 27 C 8.054604 3.765409 9.706141 1.400365 7.938717 28 C 10.055063 4.409332 12.168896 2.421337 10.166414 29 C 9.230019 4.947533 10.940310 2.420661 8.932917 30 C 10.165361 5.206671 12.111585 2.792280 9.999235 31 C 11.424089 6.621077 13.388475 4.230740 11.113282 32 H 4.774781 4.233518 4.826068 5.696569 5.926726 33 H 3.249330 3.803010 6.104450 4.653477 3.886818 34 H 2.645641 4.415180 5.193470 5.933283 4.133566 35 H 6.317824 4.859049 5.719936 4.845700 6.504865 36 H 5.992163 5.799843 4.319982 6.366727 6.458006 37 H 6.879276 4.684975 5.937875 5.333978 7.534750 38 H 3.772071 5.613351 5.072851 5.600865 3.255327 39 H 4.693289 7.213743 3.374146 7.351667 4.260207 40 H 4.572973 8.508079 2.162195 9.974883 5.821323 41 H 5.656963 9.384787 2.140186 9.782836 5.324182 42 H 1.081181 6.834412 4.883668 8.236862 3.149607 43 H 7.532338 1.079745 9.785390 2.942393 8.471194 44 H 3.132568 8.540012 5.760986 8.749208 1.080316 45 H 9.138189 2.733517 11.313531 2.160887 9.675665 46 H 7.405511 4.024586 8.792384 2.144887 7.173836 47 H 10.932717 5.075908 13.164980 3.406416 11.105851 48 H 9.554952 5.889508 11.091877 3.405840 9.030946 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144742 8.076384 7.523526 8.388892 33 H 5.760578 4.917442 6.853117 6.159276 7.024219 34 H 6.967863 6.392486 8.195960 7.711664 8.523431 35 H 6.165420 4.640045 7.103090 5.822153 6.956041 36 H 7.644263 6.331768 8.697787 7.564965 8.663207 37 H 6.465348 5.532892 7.557264 6.772923 7.691350 38 H 6.941327 5.232762 7.797641 6.318420 7.526716 39 H 8.742541 6.938312 9.626660 8.016556 9.304286 40 H 11.146386 10.215076 12.380336 11.546059 12.563441 41 H 11.163746 9.421685 12.094709 10.501217 11.793717 42 H 9.253026 8.554376 10.402865 9.785234 10.644411 43 H 2.922146 4.302856 4.253107 5.302088 5.281330 44 H 9.922152 8.409822 10.686372 9.293991 10.398772 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348091 3.339764 0.000000 34 H 9.900874 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242458 4.689393 0.000000 36 H 9.946372 2.508469 4.738245 4.531342 1.778360 37 H 9.003860 2.491294 4.902255 4.834513 1.775070 38 H 8.704706 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280406 4.511957 4.671558 3.440652 40 H 13.928095 4.518466 6.127564 4.698528 6.484032 41 H 12.944105 5.765789 6.580099 6.222927 5.499924 42 H 11.950347 4.682609 3.642111 2.538437 6.704332 43 H 6.624263 5.171127 4.619720 5.177152 5.921568 44 H 11.423821 6.866482 4.775616 5.185165 7.119671 45 H 4.588548 6.831615 5.976399 6.978698 6.622287 46 H 4.604824 5.577379 4.406043 5.887799 3.796985 47 H 2.671638 8.955055 7.753327 9.040018 8.118674 48 H 2.672689 8.057883 6.640583 8.249614 6.050736 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058460 4.609624 2.411442 0.000000 40 H 5.016272 6.225300 5.995520 4.955059 0.000000 41 H 4.446379 6.218224 4.747154 2.505785 4.295408 42 H 6.217092 6.996826 4.581949 5.353526 4.200141 43 H 6.845619 5.663558 6.590818 8.268686 9.346261 44 H 7.142181 8.295275 3.773999 4.624575 6.596617 45 H 7.947765 6.665656 7.467794 9.247820 11.186747 46 H 5.509427 4.938351 4.305913 5.913595 9.449599 47 H 9.680446 8.464387 8.834302 10.687380 13.290144 48 H 7.817187 7.195477 6.406350 7.993915 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137047 0.000000 43 H 10.426379 7.483075 0.000000 44 H 5.531115 4.165461 9.327002 0.000000 45 H 11.601971 9.283025 2.275976 10.376394 0.000000 46 H 8.397903 7.972692 4.767846 7.614176 4.292868 47 H 13.148664 11.233828 4.712740 11.635862 2.464323 48 H 10.445781 10.201520 6.321596 9.276671 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188577474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000003009 -0.000001772 2 9 -0.000000000 -0.000002310 -0.000001035 3 9 0.000000027 0.000001176 -0.000001167 4 8 -0.000000042 0.000001429 0.000000425 5 7 -0.000000280 -0.000000980 0.000002243 6 7 0.000000020 -0.000000184 -0.000001087 7 7 -0.000000316 0.000000013 0.000003433 8 7 -0.000000403 -0.000000997 0.000004178 9 7 -0.000000031 0.000002642 0.000001241 10 6 -0.000000048 -0.000000002 -0.000000036 11 6 0.000000078 -0.000000374 -0.000001682 12 6 -0.000000094 -0.000001239 0.000001117 13 6 -0.000000073 0.000000298 -0.000000494 14 6 0.000000186 0.000000974 -0.000002821 15 6 0.000000077 -0.000001056 -0.000001389 16 6 0.000000146 -0.000000815 -0.000000869 17 6 0.000000164 0.000001811 -0.000000090 18 6 0.000000023 -0.000001062 -0.000000907 19 6 0.000000095 -0.000000600 -0.000001024 20 6 0.000000083 0.000002137 -0.000000537 21 6 0.000000141 -0.000002120 0.000002955 22 6 0.000000035 -0.000002676 -0.000001164 23 6 0.000000078 0.000000910 -0.000000890 24 6 -0.000000006 -0.000000296 -0.000000509 25 6 -0.000000157 0.000000072 0.000004168 26 6 0.000000150 -0.000001012 -0.000000525 27 6 0.000000071 0.000001236 -0.000000077 28 6 -0.000000002 -0.000000193 -0.000000320 29 6 0.000000241 0.000001929 0.000000640 30 6 0.000000131 0.000001272 0.000000319 31 6 -0.000000393 0.000001871 0.000001055 32 1 0.000000150 -0.000001339 -0.000002235 33 1 -0.000000160 -0.000001350 0.000001438 34 1 -0.000000056 -0.000002439 0.000000519 35 1 0.000000180 0.000001916 -0.000002291 36 1 0.000000234 0.000001445 -0.000002988 37 1 0.000000259 0.000000657 -0.000003931 38 1 -0.000000047 0.000001437 0.000001516 39 1 0.000000024 0.000002752 0.000000083 40 1 0.000000050 -0.000001557 -0.000001403 41 1 0.000000060 0.000003295 -0.000000387 42 1 -0.000000231 -0.000002940 0.000002382 43 1 0.000000032 -0.000003563 -0.000001152 44 1 -0.000000348 0.000001028 0.000005125 45 1 0.000000005 -0.000002234 -0.000000943 46 1 0.000000017 0.000001796 0.000000110 47 1 -0.000000070 -0.000000892 -0.000000164 48 1 -0.000000039 0.000003142 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000089 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 75 DE= 4.55D-11 DEPred=-1.06D-11 R=-4.29D+00 Trust test=-4.29D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00307 0.00417 0.00638 0.00736 Eigenvalues --- 0.00907 0.01091 0.01319 0.01462 0.01513 Eigenvalues --- 0.01755 0.01836 0.01934 0.02094 0.02121 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02225 0.02238 0.02258 Eigenvalues --- 0.02273 0.02281 0.02283 0.02313 0.02489 Eigenvalues --- 0.02512 0.02779 0.02819 0.03806 0.04065 Eigenvalues --- 0.04758 0.04904 0.05209 0.05546 0.05650 Eigenvalues --- 0.05716 0.05882 0.06027 0.06828 0.07042 Eigenvalues --- 0.07630 0.08241 0.08308 0.09291 0.12673 Eigenvalues --- 0.14619 0.15634 0.15933 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16014 Eigenvalues --- 0.16032 0.16091 0.16175 0.16365 0.17277 Eigenvalues --- 0.17680 0.19648 0.21154 0.22023 0.22293 Eigenvalues --- 0.22627 0.23042 0.23477 0.24058 0.24116 Eigenvalues --- 0.24398 0.24663 0.24930 0.25007 0.25225 Eigenvalues --- 0.25615 0.25816 0.26034 0.26517 0.27762 Eigenvalues --- 0.28680 0.28851 0.29414 0.30474 0.31631 Eigenvalues --- 0.32595 0.33350 0.34014 0.34240 0.34496 Eigenvalues --- 0.34559 0.34578 0.34705 0.34925 0.35245 Eigenvalues --- 0.35467 0.35483 0.35529 0.35584 0.35611 Eigenvalues --- 0.35692 0.35831 0.35970 0.36121 0.36263 Eigenvalues --- 0.37364 0.40157 0.40898 0.42190 0.42594 Eigenvalues --- 0.43076 0.44054 0.44908 0.45905 0.46630 Eigenvalues --- 0.46739 0.46794 0.47466 0.47543 0.47747 Eigenvalues --- 0.48055 0.49628 0.50277 0.50932 0.52743 Eigenvalues --- 0.53050 0.53826 0.55917 0.56836 0.62158 Eigenvalues --- 0.64346 0.66785 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.56681715D-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: 0.44150 0.55850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.023998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571574 2.611221 2 9 0 -3.549523 -0.897115 1.751083 3 9 0 -6.947292 -0.978528 -1.464769 4 8 0 -0.786409 0.288429 -1.238366 5 7 0 -2.180519 2.002261 0.773473 6 7 0 1.563255 -1.046934 0.241372 7 7 0 -1.974235 2.736713 -0.338717 8 7 0 -3.798873 3.473451 0.762236 9 7 0 8.678220 0.816140 -1.719455 10 6 0 -1.504053 -0.188475 -0.127708 11 6 0 -0.870762 -1.550157 0.279589 12 6 0 -1.369832 0.828208 1.031392 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778388 -2.495470 -0.920781 15 6 0 0.492171 -1.365271 0.895449 16 6 0 -3.933657 -0.749680 0.462340 17 6 0 -3.426573 -0.254433 -1.801820 18 6 0 2.659913 -0.941224 1.072563 19 6 0 -5.271456 -0.949374 0.170842 20 6 0 -4.760806 -0.446799 -2.148054 21 6 0 -3.278479 2.444676 1.407108 22 6 0 2.403264 -1.186816 2.393783 23 6 0 -5.659417 -0.790783 -1.151143 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968127 3.607880 -0.299704 26 6 0 5.148925 -0.668204 1.227444 27 6 0 4.018629 -0.123061 -0.836903 28 6 0 6.363548 -0.309387 0.665061 29 6 0 5.229476 0.236692 -1.409405 30 6 0 6.405819 0.145872 -0.657926 31 6 0 7.664667 0.517240 -1.246615 32 1 0 -1.528610 -1.982808 1.041214 33 1 0 -0.322140 1.130796 1.103921 34 1 0 -1.694220 0.405391 1.982308 35 1 0 -0.109020 -2.071974 -1.670117 36 1 0 -1.764323 -2.646640 -1.366312 37 1 0 -0.385596 -3.463926 -0.603886 38 1 0 -1.010268 1.228964 -1.350753 39 1 0 -2.700459 0.008078 -2.562258 40 1 0 -5.980414 -1.215595 0.944468 41 1 0 -5.107675 -0.334462 -3.168009 42 1 0 -3.645445 1.993850 2.318725 43 1 0 3.080928 -1.154949 3.233785 44 1 0 -3.090137 4.364753 -1.060849 45 1 0 5.128729 -1.036531 2.247606 46 1 0 3.098626 -0.057449 -1.405994 47 1 0 7.280457 -0.384571 1.238695 48 1 0 5.271301 0.588846 -2.434022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970458 3.352055 6.051195 2.988020 0.000000 6 N 2.561594 5.333120 8.680150 3.081191 4.857630 7 N 5.886857 4.478113 6.308907 2.866076 1.348681 8 N 7.036577 4.487966 5.890009 4.818891 2.187143 9 N 9.348775 12.825661 15.730300 9.491530 11.204187 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567252 2.871540 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375925 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987082 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612654 3.610177 2.753661 3.643824 18 C 2.536445 6.246553 9.936691 4.327768 5.673037 19 C 6.521849 2.337722 2.341901 4.861447 4.316156 20 C 7.363722 4.107707 2.351667 4.142936 4.603379 21 C 5.810736 3.370363 5.781539 4.225914 1.342661 22 C 1.716613 5.994385 10.117544 5.053995 5.814351 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625236 11.091285 5.126793 6.668629 25 C 7.005995 4.983847 6.182740 4.081634 2.085677 26 C 4.704224 8.717201 12.396079 6.497966 7.813976 27 C 4.970670 8.035779 11.017144 4.839306 6.748315 28 C 6.078994 9.989687 13.496755 7.423093 8.851924 29 C 6.288888 9.399203 12.237381 6.018538 7.924028 30 C 6.759237 10.295629 13.424636 7.217020 8.900578 31 C 8.193566 11.693786 14.689937 8.454177 10.159416 32 H 2.793052 2.401402 6.053978 3.302403 4.046906 33 H 3.272998 3.866166 7.412156 2.532081 2.078995 34 H 3.201774 2.278626 6.433688 3.348216 2.061011 35 H 4.394176 4.992190 6.928185 2.493344 5.182821 36 H 4.823983 3.995738 5.445682 3.096339 5.134607 37 H 3.898085 4.705829 7.069241 3.826668 5.915917 38 H 5.159411 4.537555 6.335161 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920996 40 H 6.937542 2.580948 2.606813 5.831342 4.982272 41 H 8.317337 5.190556 2.588443 4.773348 5.437260 42 H 5.663001 2.947727 5.835413 4.871904 2.129291 43 H 2.453564 6.799100 11.075772 6.086031 6.610895 44 H 7.964210 5.983748 6.602382 4.685626 3.126261 45 H 4.431681 8.693562 12.633898 6.992594 8.051859 46 H 4.896164 7.407432 10.088226 3.904001 6.071397 47 H 6.783164 10.854202 14.494494 8.465406 9.768494 48 H 7.114328 9.875733 12.356785 6.181884 8.235010 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911913 12.996075 0.000000 10 C 3.206485 2.970238 4.412244 10.354786 0.000000 11 C 2.485787 4.469587 5.834674 10.038855 1.555997 12 C 3.569774 2.425880 3.601388 10.417805 1.547634 13 C 4.644311 3.297051 4.152875 11.783485 1.531777 14 C 2.988670 5.398572 6.898108 10.051472 2.545149 15 C 1.294750 4.942933 6.468696 8.866097 2.533102 16 C 5.509376 4.078721 4.235911 12.894630 2.562437 17 C 5.449869 3.632755 4.539835 12.152323 2.550115 18 C 1.380113 6.082290 7.829533 6.863215 4.398396 19 C 6.835771 4.971775 4.698896 14.187450 3.855052 20 C 6.786992 4.601459 4.976290 13.505041 3.841220 21 C 6.082160 2.198692 1.321003 12.465560 3.526717 22 C 2.314747 6.482524 7.927581 7.765671 4.756230 23 C 7.360143 5.165639 5.030540 14.438595 4.321718 24 C 2.458449 6.848651 8.758798 5.388413 5.515467 25 C 6.518702 1.322224 1.354964 12.060138 4.072519 26 C 3.738022 8.048958 9.870806 4.831503 6.806518 27 C 2.836385 6.658897 8.752456 4.834541 5.568415 28 C 4.875069 8.933360 10.844082 3.508623 7.908365 29 C 4.220656 7.699995 9.833805 3.510802 6.867599 30 C 5.067736 8.777223 10.827067 2.596134 7.934670 31 C 6.472092 9.932712 12.007807 1.157675 9.263661 32 H 3.327948 4.937273 5.916307 10.937769 2.141638 33 H 3.006861 2.718380 4.206240 9.438059 2.157383 34 H 3.968784 3.301610 3.915500 11.020857 2.200229 35 H 2.738796 5.326830 7.091057 9.249824 2.805835 36 H 4.026970 5.484569 6.791584 11.007374 2.764861 37 H 3.217816 6.406404 7.851366 10.085447 3.493748 38 H 3.786501 2.055907 4.156773 9.704287 1.936180 39 H 5.210820 3.594020 4.926214 11.438427 2.719753 40 H 7.578241 5.772068 5.174889 15.036622 4.716179 41 H 7.525477 5.220675 5.626720 13.909461 4.717079 42 H 6.379053 3.225955 2.153002 13.021776 3.915755 43 H 3.357013 7.311803 8.652300 7.729778 5.766780 44 H 7.255080 2.101720 2.149503 12.309372 4.911038 45 H 4.091172 8.448581 10.111792 5.636387 7.096133 46 H 2.459727 5.889001 8.046363 5.656262 4.778685 47 H 5.841214 9.893430 11.741504 3.485127 8.892307 48 H 4.856245 7.842284 10.040173 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401298 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432112 6.006211 5.384728 22 C 3.914215 4.489173 6.154692 4.777218 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541431 7.011359 5.306238 3.583362 25 C 5.598202 3.471735 4.012748 6.513953 6.175296 26 C 6.157346 6.691179 8.309993 6.564055 4.720326 27 C 5.214337 5.781950 7.010280 5.352264 4.120684 28 C 7.350057 7.825183 9.412486 7.635516 5.970011 29 C 6.577115 7.061037 8.282995 6.617997 5.506423 30 C 7.530211 7.986246 9.400735 7.658891 6.298234 31 C 8.913865 9.322456 10.708513 8.970382 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941349 2.862580 3.749746 6.234454 5.516274 43 H 4.949679 5.347215 7.150620 5.826812 3.494812 44 H 6.458216 4.454669 4.800692 7.240612 7.035141 45 H 6.334887 6.869331 8.579245 6.860117 4.840874 46 H 4.563486 5.166464 6.154534 4.605498 3.714921 47 H 8.289804 8.737351 10.402413 8.606057 6.867344 48 H 7.047266 7.494734 8.532610 6.957129 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394961 4.195753 6.844029 4.125516 4.816337 22 C 6.639136 7.242887 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743035 1.474997 9.247838 9.114462 25 C 4.527835 4.169411 7.365616 5.127894 4.803178 26 C 9.115115 9.104220 2.508727 10.477586 10.471188 27 C 8.082050 7.508619 2.482249 9.381046 8.882702 28 C 10.308607 10.096286 3.779178 11.663068 11.475354 29 C 9.404220 8.678847 3.761689 10.685200 10.040841 30 C 10.438475 9.906799 4.267105 11.757770 11.281190 31 C 11.791808 11.131907 5.705547 13.095931 12.495372 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631376 5.449171 5.724150 34 H 2.942715 4.213792 4.647524 4.232424 5.214410 35 H 4.574240 3.785097 4.058064 5.594649 4.950629 36 H 3.412980 2.945402 5.332018 4.188500 3.798596 37 H 4.592679 4.580768 4.295304 5.549307 5.534435 38 H 3.968442 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325085 4.699103 7.065771 3.989972 5.210845 43 H 7.553115 8.277428 2.212196 8.898663 9.537214 44 H 5.402690 4.690321 8.109742 5.874960 5.208088 45 H 9.241011 9.497511 2.735847 10.605866 10.838473 46 H 7.309094 6.540161 2.667728 8.563890 7.903980 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742270 8.761496 4.632127 10.968189 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814944 0.000000 23 C 4.762532 8.816471 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687381 5.226493 8.133901 0.000000 26 C 8.985735 3.027864 11.067654 1.400670 9.300732 27 C 8.054604 3.765409 9.706141 1.400365 7.938719 28 C 10.055058 4.409332 12.168896 2.421337 10.166411 29 C 9.230018 4.947533 10.940310 2.420661 8.932919 30 C 10.165357 5.206671 12.111585 2.792280 9.999234 31 C 11.424084 6.621077 13.388475 4.230740 11.113281 32 H 4.774781 4.233518 4.826067 5.696569 5.926725 33 H 3.249330 3.803011 6.104449 4.653475 3.886818 34 H 2.645641 4.415179 5.193471 5.933280 4.133565 35 H 6.317825 4.859049 5.719938 4.845700 6.504865 36 H 5.992164 5.799843 4.319984 6.366727 6.458004 37 H 6.879277 4.684975 5.937876 5.333979 7.534749 38 H 3.772073 5.613353 5.072850 5.600865 3.255327 39 H 4.693292 7.213743 3.374146 7.351667 4.260208 40 H 4.572972 8.508078 2.162195 9.974883 5.821319 41 H 5.656966 9.384787 2.140186 9.782836 5.324181 42 H 1.081181 6.834409 4.883671 8.236858 3.149607 43 H 7.532337 1.079745 9.785389 2.942394 8.471196 44 H 3.132568 8.540014 5.760981 8.749209 1.080316 45 H 9.138182 2.733516 11.313531 2.160887 9.675661 46 H 7.405514 4.024587 8.792385 2.144887 7.173842 47 H 10.932709 5.075908 13.164979 3.406415 11.105846 48 H 9.554953 5.889508 11.091878 3.405840 9.030950 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076384 7.523526 8.388892 33 H 5.760574 4.917441 6.853113 6.159275 7.024216 34 H 6.967859 6.392484 8.195955 7.711663 8.523427 35 H 6.165422 4.640043 7.103092 5.822152 6.956041 36 H 7.644265 6.331766 8.697788 7.564964 8.663207 37 H 6.465351 5.532891 7.557268 6.772922 7.691351 38 H 6.941326 5.232764 7.797641 6.318421 7.526716 39 H 8.742541 6.938313 9.626660 8.016557 9.304287 40 H 11.146385 10.215076 12.380335 11.546059 12.563440 41 H 11.163746 9.421686 12.094710 10.501218 11.793718 42 H 9.253020 8.554375 10.402858 9.785233 10.644406 43 H 2.922146 4.302857 4.253107 5.302088 5.281330 44 H 9.922151 8.409826 10.686370 9.293994 10.398773 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348087 3.339765 0.000000 34 H 9.900870 2.572271 1.783362 0.000000 35 H 8.204487 3.061781 4.242457 4.689393 0.000000 36 H 9.946372 2.508469 4.738245 4.531343 1.778360 37 H 9.003862 2.491294 4.902255 4.834513 1.775070 38 H 8.704706 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280405 4.511957 4.671558 3.440652 40 H 13.928094 4.518466 6.127564 4.698529 6.484035 41 H 12.944106 5.765788 6.580099 6.222927 5.499925 42 H 11.950342 4.682610 3.642110 2.538437 6.704333 43 H 6.624263 5.171127 4.619721 5.177150 5.921568 44 H 11.423820 6.866481 4.775616 5.185165 7.119671 45 H 4.588547 6.831616 5.976395 6.978692 6.622289 46 H 4.604824 5.577378 4.406045 5.887799 3.796981 47 H 2.671638 8.955056 7.753321 9.040013 8.118676 48 H 2.672688 8.057882 6.640582 8.249613 6.050733 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609623 2.411442 0.000000 40 H 5.016275 6.225302 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217095 6.996828 4.581951 5.353530 4.200143 43 H 6.845619 5.663558 6.590820 8.268686 9.346260 44 H 7.142179 8.295274 3.773999 4.624575 6.596611 45 H 7.947768 6.665661 7.467793 9.247820 11.186746 46 H 5.509424 4.938347 4.305917 5.913596 9.449600 47 H 9.680448 8.464391 8.834301 10.687380 13.290142 48 H 7.817185 7.195475 6.406352 7.993916 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137051 0.000000 43 H 10.426379 7.483072 0.000000 44 H 5.531113 4.165461 9.327005 0.000000 45 H 11.601972 9.283016 2.275975 10.376391 0.000000 46 H 8.397904 7.972694 4.767848 7.614182 4.292868 47 H 13.148664 11.233819 4.712739 11.635859 2.464323 48 H 10.445783 10.201520 6.321597 9.276676 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189740175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2128 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000045 -0.000003000 -0.000001670 2 9 0.000000029 -0.000002335 -0.000000962 3 9 0.000000121 0.000001173 -0.000001149 4 8 0.000000009 0.000001347 0.000000438 5 7 -0.000000161 -0.000001143 0.000002424 6 7 0.000000109 -0.000000181 -0.000001060 7 7 -0.000000179 0.000000235 0.000003221 8 7 -0.000000209 -0.000001192 0.000004076 9 7 -0.000000044 0.000002603 0.000001244 10 6 0.000000035 0.000000013 -0.000000132 11 6 0.000000092 -0.000000405 -0.000001716 12 6 -0.000000074 -0.000001344 0.000001057 13 6 0.000000054 0.000000347 -0.000000390 14 6 0.000000192 0.000000988 -0.000002805 15 6 0.000000095 -0.000001036 -0.000001451 16 6 -0.000000000 -0.000000849 -0.000000807 17 6 0.000000011 0.000001838 -0.000000288 18 6 0.000000033 -0.000001070 -0.000000928 19 6 0.000000044 -0.000000615 -0.000001106 20 6 0.000000060 0.000002132 -0.000000480 21 6 -0.000000277 -0.000001850 0.000002885 22 6 0.000000045 -0.000002630 -0.000001247 23 6 0.000000069 0.000000905 -0.000000905 24 6 0.000000015 -0.000000297 -0.000000462 25 6 -0.000000344 0.000000150 0.000004337 26 6 -0.000000042 -0.000001083 -0.000000562 27 6 -0.000000026 0.000001239 0.000000099 28 6 -0.000000037 -0.000000398 0.000000052 29 6 -0.000000155 0.000002008 0.000000438 30 6 -0.000000056 0.000001200 0.000000439 31 6 0.000000222 0.000002079 0.000000760 32 1 0.000000108 -0.000001349 -0.000002206 33 1 -0.000000095 -0.000001328 0.000001435 34 1 -0.000000086 -0.000002468 0.000000579 35 1 0.000000181 0.000001924 -0.000002293 36 1 0.000000208 0.000001440 -0.000002994 37 1 0.000000260 0.000000657 -0.000003919 38 1 -0.000000086 0.000001492 0.000001547 39 1 0.000000051 0.000002776 0.000000077 40 1 0.000000070 -0.000001564 -0.000001409 41 1 0.000000081 0.000003297 -0.000000358 42 1 -0.000000202 -0.000002996 0.000002377 43 1 0.000000008 -0.000003563 -0.000001168 44 1 -0.000000295 0.000000976 0.000005165 45 1 0.000000034 -0.000002257 -0.000000996 46 1 0.000000040 0.000001847 0.000000118 47 1 0.000000038 -0.000000929 -0.000000174 48 1 0.000000011 0.000003216 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000028 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 76 DE= -5.41D-11 DEPred=-8.02D-12 R= 6.74D+00 Trust test= 6.74D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00244 0.00288 0.00382 0.00588 0.00712 Eigenvalues --- 0.00873 0.01088 0.01280 0.01461 0.01511 Eigenvalues --- 0.01726 0.01832 0.01929 0.02094 0.02122 Eigenvalues --- 0.02150 0.02157 0.02183 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02226 0.02238 0.02259 Eigenvalues --- 0.02273 0.02279 0.02281 0.02313 0.02481 Eigenvalues --- 0.02510 0.02743 0.02803 0.03791 0.04040 Eigenvalues --- 0.04756 0.04903 0.05216 0.05544 0.05651 Eigenvalues --- 0.05713 0.05879 0.06039 0.06730 0.06854 Eigenvalues --- 0.07606 0.08245 0.08261 0.09283 0.12657 Eigenvalues --- 0.14639 0.15597 0.15930 0.15994 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16043 0.16094 0.16164 0.16360 0.17217 Eigenvalues --- 0.17718 0.19567 0.21121 0.22028 0.22285 Eigenvalues --- 0.22633 0.22989 0.23460 0.24059 0.24104 Eigenvalues --- 0.24404 0.24712 0.24931 0.25011 0.25220 Eigenvalues --- 0.25554 0.25886 0.25939 0.26480 0.27703 Eigenvalues --- 0.28626 0.28800 0.29379 0.30290 0.31629 Eigenvalues --- 0.32647 0.33433 0.34050 0.34200 0.34497 Eigenvalues --- 0.34561 0.34577 0.34720 0.34946 0.35241 Eigenvalues --- 0.35470 0.35484 0.35524 0.35583 0.35613 Eigenvalues --- 0.35686 0.35799 0.35982 0.36105 0.36292 Eigenvalues --- 0.37135 0.40106 0.40897 0.42206 0.42589 Eigenvalues --- 0.43054 0.44013 0.44804 0.45919 0.46639 Eigenvalues --- 0.46708 0.46746 0.47411 0.47533 0.47753 Eigenvalues --- 0.48044 0.49556 0.49842 0.50457 0.52620 Eigenvalues --- 0.52908 0.53837 0.55707 0.56847 0.62129 Eigenvalues --- 0.64663 0.66691 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.87127449D-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= 2.43542265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12556 0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.88203 0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02903 0.00000 0.00000 0.00000 0.00000 3.02903 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00000 -0.00000 1.05277 D12 3.12415 -0.00000 0.00000 -0.00000 -0.00000 3.12415 D13 1.96261 0.00000 0.00000 0.00000 0.00000 1.96262 D14 -2.24570 0.00000 0.00000 0.00000 0.00000 -2.24570 D15 -0.17432 0.00000 0.00000 0.00000 0.00000 -0.17432 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D19 0.12805 -0.00000 0.00000 -0.00000 -0.00000 0.12805 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 -0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82686 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18433 -0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 -0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 -0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 -0.00000 -0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83204 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03374 0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 D64 -1.27690 -0.00000 0.00000 -0.00000 -0.00000 -1.27691 D65 -2.26087 -0.00000 0.00000 -0.00000 -0.00000 -2.26087 D66 0.88268 -0.00000 0.00000 -0.00000 -0.00000 0.88267 D67 -0.17235 -0.00000 0.00000 -0.00000 -0.00000 -0.17235 D68 2.97119 -0.00000 0.00000 -0.00000 -0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 -0.00000 -0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95270 0.00000 0.00000 0.00000 0.00000 -2.95270 D90 0.18925 0.00000 0.00000 0.00000 0.00000 0.18925 D91 0.19866 0.00000 0.00000 0.00000 0.00000 0.19866 D92 -2.94257 -0.00000 0.00000 0.00000 0.00000 -2.94257 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000005 0.000004 NO Predicted change in Energy=-8.858262D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571566 2.611223 2 9 0 -3.549525 -0.897121 1.751080 3 9 0 -6.947289 -0.978536 -1.464777 4 8 0 -0.786408 0.288433 -1.238362 5 7 0 -2.180524 2.002262 0.773477 6 7 0 1.563256 -1.046931 0.241373 7 7 0 -1.974236 2.736716 -0.338712 8 7 0 -3.798876 3.473453 0.762239 9 7 0 8.678223 0.816127 -1.719462 10 6 0 -1.504054 -0.188473 -0.127705 11 6 0 -0.870762 -1.550155 0.279591 12 6 0 -1.369836 0.828208 1.031396 13 6 0 -2.977506 -0.400400 -0.488769 14 6 0 -0.778386 -2.495468 -0.920779 15 6 0 0.492172 -1.365267 0.895451 16 6 0 -3.933658 -0.749684 0.462337 17 6 0 -3.426571 -0.254431 -1.801821 18 6 0 2.659914 -0.941220 1.072564 19 6 0 -5.271456 -0.949381 0.170837 20 6 0 -4.760803 -0.446800 -2.148058 21 6 0 -3.278484 2.444676 1.407110 22 6 0 2.403264 -1.186808 2.393784 23 6 0 -5.659415 -0.790788 -1.151149 24 6 0 3.963370 -0.574834 0.487433 25 6 0 -2.968128 3.607885 -0.299699 26 6 0 5.148926 -0.668203 1.227443 27 6 0 4.018630 -0.123062 -0.836905 28 6 0 6.363549 -0.309390 0.665058 29 6 0 5.229477 0.236688 -1.409408 30 6 0 6.405820 0.145867 -0.657930 31 6 0 7.664669 0.517230 -1.246620 32 1 0 -1.528609 -1.982806 1.041217 33 1 0 -0.322145 1.130797 1.103928 34 1 0 -1.694227 0.405390 1.982311 35 1 0 -0.109021 -2.071971 -1.670115 36 1 0 -1.764322 -2.646639 -1.366309 37 1 0 -0.385593 -3.463923 -0.603884 38 1 0 -1.010269 1.228968 -1.350748 39 1 0 -2.700456 0.008083 -2.562257 40 1 0 -5.980415 -1.215605 0.944461 41 1 0 -5.107670 -0.334462 -3.168013 42 1 0 -3.645453 1.993849 2.318725 43 1 0 3.080928 -1.154939 3.233786 44 1 0 -3.090135 4.364759 -1.060841 45 1 0 5.128729 -1.036528 2.247606 46 1 0 3.098626 -0.057450 -1.405995 47 1 0 7.280459 -0.384575 1.238692 48 1 0 5.271302 0.588840 -2.434026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970455 3.352058 6.051197 2.988020 0.000000 6 N 2.561594 5.333122 8.680149 3.081190 4.857633 7 N 5.886852 4.478117 6.308912 2.866076 1.348681 8 N 7.036575 4.487973 5.890018 4.818892 2.187143 9 N 9.348775 12.825666 15.730299 9.491531 11.204198 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567249 2.871542 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168064 6.375921 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213303 1.352832 3.584427 3.724949 3.277727 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246556 9.936691 4.327766 5.673039 19 C 6.521851 2.337722 2.341901 4.861448 4.316159 20 C 7.363722 4.107707 2.351667 4.142936 4.603380 21 C 5.810734 3.370369 5.781544 4.225914 1.342661 22 C 1.716613 5.994388 10.117545 5.053992 5.814351 23 C 7.468294 3.589690 1.338742 4.991845 4.858806 24 C 3.983085 7.625239 11.091284 5.126792 6.668634 25 C 7.005991 4.983853 6.182749 4.081635 2.085677 26 C 4.704224 8.717205 12.396079 6.497965 7.813981 27 C 4.970670 8.035783 11.017142 4.839307 6.748321 28 C 6.078994 9.989691 13.496754 7.423092 8.851931 29 C 6.288888 9.399207 12.237379 6.018539 7.924036 30 C 6.759237 10.295633 13.424634 7.217020 8.900586 31 C 8.193566 11.693792 14.689936 8.454178 10.159426 32 H 2.793053 2.401400 6.053979 3.302404 4.046906 33 H 3.272992 3.866166 7.412156 2.532082 2.078995 34 H 3.201774 2.278626 6.433687 3.348216 2.061011 35 H 4.394177 4.992187 6.928180 2.493345 5.182822 36 H 4.823984 3.995733 5.445678 3.096342 5.134607 37 H 3.898087 4.705826 7.069239 3.826669 5.915918 38 H 5.159407 4.537556 6.335162 0.973319 2.545547 39 H 6.413114 4.488340 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982276 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.663001 2.947732 5.835416 4.871904 2.129291 43 H 2.453564 6.799103 11.075774 6.086027 6.610894 44 H 7.964206 5.983755 6.602394 4.685627 3.126261 45 H 4.431681 8.693566 12.633898 6.992593 8.051862 46 H 4.896164 7.407435 10.088224 3.904002 6.071403 47 H 6.783164 10.854207 14.494493 8.465405 9.768501 48 H 7.114328 9.875738 12.356783 6.181886 8.235020 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911921 12.996085 0.000000 10 C 3.206486 2.970239 4.412246 10.354790 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569778 2.425880 3.601389 10.417815 1.547634 13 C 4.644311 3.297053 4.152879 11.783487 1.531777 14 C 2.988669 5.398574 6.898110 10.051468 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509377 4.078725 4.235918 12.894633 2.562437 17 C 5.449869 3.632757 4.539839 12.152322 2.550115 18 C 1.380113 6.082290 7.829534 6.863216 4.398397 19 C 6.835771 4.971780 4.698905 14.187452 3.855052 20 C 6.786991 4.601462 4.976295 13.505039 3.841220 21 C 6.082164 2.198692 1.321003 12.465572 3.526718 22 C 2.314747 6.482521 7.927580 7.765671 4.756229 23 C 7.360142 5.165644 5.030548 14.438595 4.321718 24 C 2.458449 6.848653 8.758802 5.388413 5.515468 25 C 6.518704 1.322224 1.354964 12.060146 4.072521 26 C 3.738021 8.048960 9.870810 4.831504 6.806519 27 C 2.836385 6.658901 8.752461 4.834542 5.568417 28 C 4.875069 8.933364 10.844088 3.508624 7.908367 29 C 4.220655 7.700000 9.833812 3.510803 6.867602 30 C 5.067736 8.777229 10.827075 2.596135 7.934672 31 C 6.472092 9.932719 12.007816 1.157675 9.263664 32 H 3.327948 4.937274 5.916309 10.937769 2.141638 33 H 3.006865 2.718379 4.206239 9.438071 2.157383 34 H 3.968790 3.301610 3.915500 11.020869 2.200229 35 H 2.738795 5.326831 7.091058 9.249821 2.805835 36 H 4.026969 5.484572 6.791587 11.007371 2.764862 37 H 3.217813 6.406405 7.851368 10.085441 3.493748 38 H 3.786501 2.055907 4.156773 9.704291 1.936180 39 H 5.210819 3.594021 4.926215 11.438426 2.719753 40 H 7.578242 5.772074 5.174899 15.036625 4.716180 41 H 7.525475 5.220679 5.626725 13.909458 4.717079 42 H 6.379058 3.225955 2.153002 13.021789 3.915755 43 H 3.357013 7.311799 8.652299 7.729779 5.766779 44 H 7.255081 2.101720 2.149503 12.309379 4.911040 45 H 4.091171 8.448581 10.111795 5.636388 7.096134 46 H 2.459727 5.889005 8.046369 5.656262 4.778687 47 H 5.841214 9.893434 11.741510 3.485127 8.892309 48 H 4.856245 7.842292 10.040181 3.488463 7.199220 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401302 5.874585 4.267436 2.215917 19 C 4.442844 4.372988 2.449217 4.875416 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432114 6.006212 5.384729 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508503 24 C 4.935917 5.541436 7.011359 5.306237 3.583362 25 C 5.598204 3.471736 4.012752 6.513955 6.175297 26 C 6.157345 6.691184 8.309994 6.564053 4.720326 27 C 5.214336 5.781957 7.010280 5.352262 4.120684 28 C 7.350057 7.825189 9.412487 7.635513 5.970011 29 C 6.577114 7.061045 8.282996 6.617994 5.506423 30 C 7.530211 7.986254 9.400736 7.658888 6.298234 31 C 8.913865 9.322465 10.708514 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016095 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756336 3.746036 39 H 3.721826 3.918865 2.131424 3.557607 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596006 5.740927 3.423491 5.335045 6.995179 42 H 4.941350 2.862580 3.749747 6.234454 5.516276 43 H 4.949679 5.347214 7.150621 5.826812 3.494812 44 H 6.458218 4.454669 4.800697 7.240615 7.035140 45 H 6.334887 6.869335 8.579246 6.860116 4.840874 46 H 4.563486 5.166471 6.154535 4.605496 3.714921 47 H 8.289804 8.737358 10.402414 8.606054 6.867344 48 H 7.047266 7.494743 8.532611 6.957126 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394965 4.195754 6.844033 4.125522 4.816339 22 C 6.639137 7.242887 1.368139 7.993697 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527842 4.169416 7.365616 5.127903 4.803184 26 C 9.115117 9.104219 2.508727 10.477587 10.471186 27 C 8.082052 7.508618 2.482249 9.381047 8.882700 28 C 10.308610 10.096285 3.779178 11.663070 11.475352 29 C 9.404222 8.678845 3.761689 10.685201 10.040838 30 C 10.438478 9.906798 4.267105 11.757772 11.281188 31 C 11.791811 11.131906 5.705547 13.095933 12.495371 32 H 2.764046 3.830457 4.316202 3.979250 4.793523 33 H 4.121999 4.472102 3.631379 5.449172 5.724151 34 H 2.942714 4.213791 4.647530 4.232424 5.214409 35 H 4.574237 3.785094 4.058064 5.594645 4.950625 36 H 3.412976 2.945404 5.332018 4.188495 3.798595 37 H 4.592677 4.580768 4.295302 5.549304 5.534434 38 H 3.968443 2.870968 4.904324 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325088 4.699103 7.065776 3.989976 5.210846 43 H 7.553117 8.277427 2.212196 8.898665 9.537214 44 H 5.402697 4.690326 8.109740 5.874970 5.208097 45 H 9.241013 9.497510 2.735847 10.605867 10.838472 46 H 7.309095 6.540159 2.667728 8.563890 7.903978 47 H 11.246886 11.131134 4.656919 12.609912 12.508634 48 H 9.742271 8.761495 4.632127 10.968189 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762536 8.816472 0.000000 24 C 7.899855 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226501 8.133903 0.000000 26 C 8.985741 3.027864 11.067654 1.400670 9.300734 27 C 8.054611 3.765409 9.706140 1.400365 7.938724 28 C 10.055065 4.409332 12.168896 2.421337 10.166415 29 C 9.230027 4.947533 10.940309 2.420661 8.932924 30 C 10.165366 5.206672 12.111585 2.792280 9.999240 31 C 11.424095 6.621078 13.388474 4.230740 11.113288 32 H 4.774782 4.233518 4.826068 5.696568 5.926727 33 H 3.249329 3.803009 6.104450 4.653481 3.886818 34 H 2.645641 4.415182 5.193470 5.933287 4.133566 35 H 6.317825 4.859050 5.719933 4.845699 6.504867 36 H 5.992165 5.799843 4.319980 6.366726 6.458009 37 H 6.879278 4.684975 5.937874 5.333975 7.534751 38 H 3.772072 5.613350 5.072850 5.600865 3.255328 39 H 4.693291 7.213741 3.374146 7.351665 4.260210 40 H 4.572978 8.508081 2.162195 9.974884 5.821328 41 H 5.656967 9.384786 2.140186 9.782834 5.324187 42 H 1.081181 6.834412 4.883674 8.236865 3.149607 43 H 7.532337 1.079745 9.785390 2.942394 8.471191 44 H 3.132568 8.540010 5.760992 8.749209 1.080316 45 H 9.138187 2.733516 11.313531 2.160887 9.675661 46 H 7.405521 4.024586 8.792384 2.144887 7.173846 47 H 10.932717 5.075908 13.164979 3.406416 11.105850 48 H 9.554963 5.889508 11.091876 3.405840 9.030957 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076384 7.523525 8.388892 33 H 5.760579 4.917450 6.853120 6.159285 7.024226 34 H 6.967867 6.392493 8.195964 7.711672 8.523437 35 H 6.165420 4.640041 7.103090 5.822149 6.956039 36 H 7.644263 6.331765 8.697786 7.564962 8.663205 37 H 6.465347 5.532886 7.557263 6.772917 7.691346 38 H 6.941326 5.232766 7.797642 6.318424 7.526718 39 H 8.742539 6.938311 9.626658 8.016555 9.304285 40 H 11.146387 10.215077 12.380337 11.546061 12.563442 41 H 11.163744 9.421683 12.094707 10.501215 11.793714 42 H 9.253027 8.554383 10.402868 9.785242 10.644417 43 H 2.922146 4.302857 4.253107 5.302088 5.281331 44 H 9.922151 8.409829 10.686372 9.293998 10.398777 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348098 3.339762 0.000000 34 H 9.900881 2.572269 1.783362 0.000000 35 H 8.204484 3.061781 4.242459 4.689393 0.000000 36 H 9.946370 2.508469 4.738246 4.531341 1.778360 37 H 9.003856 2.491295 4.902255 4.834512 1.775070 38 H 8.704709 4.038027 2.551192 3.500765 3.436632 39 H 10.460686 4.280408 4.511958 4.671557 3.440651 40 H 13.928096 4.518466 6.127565 4.698528 6.484030 41 H 12.944102 5.765790 6.580100 6.222926 5.499921 42 H 11.950354 4.682610 3.642110 2.538437 6.704334 43 H 6.624264 5.171127 4.619718 5.177154 5.921568 44 H 11.423826 6.866484 4.775615 5.185166 7.119673 45 H 4.588548 6.831615 5.976398 6.978699 6.622288 46 H 4.604824 5.577378 4.406055 5.887807 3.796979 47 H 2.671638 8.955055 7.753328 9.040022 8.118674 48 H 2.672689 8.057882 6.640594 8.249623 6.050731 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058462 4.609625 2.411441 0.000000 40 H 5.016269 6.225298 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217094 6.996828 4.581950 5.353529 4.200148 43 H 6.845619 5.663559 6.590816 8.268685 9.346263 44 H 7.142185 8.295277 3.774000 4.624579 6.596622 45 H 7.947767 6.665658 7.467792 9.247818 11.186748 46 H 5.509423 4.938343 4.305919 5.913594 9.449600 47 H 9.680446 8.464386 8.834302 10.687379 13.290145 48 H 7.817183 7.195469 6.406356 7.993913 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137051 0.000000 43 H 10.426378 7.483075 0.000000 44 H 5.531121 4.165461 9.326999 0.000000 45 H 11.601970 9.283023 2.275975 10.376389 0.000000 46 H 8.397901 7.972701 4.767847 7.614186 4.292868 47 H 13.148662 11.233829 4.712740 11.635860 2.464323 48 H 10.445779 10.201530 6.321597 9.276682 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186059746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 910. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000048 -0.000003030 -0.000001730 2 9 0.000000021 -0.000002296 -0.000001014 3 9 0.000000047 0.000001190 -0.000001147 4 8 -0.000000053 0.000001394 0.000000424 5 7 -0.000000246 -0.000001018 0.000002357 6 7 0.000000112 -0.000000159 -0.000001060 7 7 -0.000000184 0.000000122 0.000003322 8 7 -0.000000346 -0.000001132 0.000004117 9 7 -0.000000051 0.000002665 0.000001254 10 6 -0.000000034 -0.000000008 -0.000000043 11 6 0.000000059 -0.000000371 -0.000001705 12 6 -0.000000101 -0.000001294 0.000001085 13 6 -0.000000005 0.000000324 -0.000000475 14 6 0.000000187 0.000000992 -0.000002818 15 6 0.000000063 -0.000001042 -0.000001400 16 6 0.000000072 -0.000000848 -0.000000847 17 6 0.000000132 0.000001803 -0.000000141 18 6 0.000000012 -0.000001073 -0.000000940 19 6 0.000000080 -0.000000587 -0.000001051 20 6 0.000000059 0.000002128 -0.000000506 21 6 -0.000000011 -0.000001980 0.000002945 22 6 0.000000071 -0.000002664 -0.000001212 23 6 0.000000087 0.000000912 -0.000000906 24 6 0.000000036 -0.000000300 -0.000000497 25 6 -0.000000278 0.000000060 0.000004257 26 6 -0.000000024 -0.000001073 -0.000000586 27 6 0.000000000 0.000001208 0.000000110 28 6 -0.000000024 -0.000000365 0.000000026 29 6 -0.000000096 0.000002002 0.000000457 30 6 -0.000000057 0.000001225 0.000000415 31 6 0.000000122 0.000001996 0.000000813 32 1 0.000000135 -0.000001351 -0.000002230 33 1 -0.000000137 -0.000001326 0.000001431 34 1 -0.000000061 -0.000002437 0.000000532 35 1 0.000000181 0.000001917 -0.000002292 36 1 0.000000224 0.000001446 -0.000002989 37 1 0.000000261 0.000000651 -0.000003924 38 1 -0.000000043 0.000001468 0.000001526 39 1 0.000000035 0.000002744 0.000000079 40 1 0.000000055 -0.000001549 -0.000001407 41 1 0.000000067 0.000003296 -0.000000382 42 1 -0.000000212 -0.000002955 0.000002371 43 1 0.000000005 -0.000003568 -0.000001170 44 1 -0.000000329 0.000000994 0.000005126 45 1 0.000000037 -0.000002253 -0.000000993 46 1 0.000000044 0.000001840 0.000000112 47 1 0.000000025 -0.000000910 -0.000000187 48 1 0.000000016 0.000003213 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005126 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000046 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 77 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00195 0.00289 0.00389 0.00631 0.00749 Eigenvalues --- 0.00899 0.01102 0.01305 0.01463 0.01510 Eigenvalues --- 0.01747 0.01834 0.01935 0.02094 0.02121 Eigenvalues --- 0.02150 0.02157 0.02187 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02227 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02281 0.02318 0.02487 Eigenvalues --- 0.02510 0.02772 0.02811 0.03802 0.04055 Eigenvalues --- 0.04755 0.04904 0.05211 0.05546 0.05651 Eigenvalues --- 0.05711 0.05876 0.06007 0.06762 0.06995 Eigenvalues --- 0.07604 0.08253 0.08309 0.09288 0.12665 Eigenvalues --- 0.14624 0.15610 0.15932 0.15984 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16039 0.16097 0.16163 0.16360 0.17242 Eigenvalues --- 0.17695 0.19588 0.21131 0.22025 0.22292 Eigenvalues --- 0.22629 0.22997 0.23467 0.24056 0.24116 Eigenvalues --- 0.24453 0.24685 0.24933 0.25009 0.25226 Eigenvalues --- 0.25550 0.25854 0.25995 0.26504 0.27691 Eigenvalues --- 0.28648 0.28823 0.29393 0.30394 0.31621 Eigenvalues --- 0.32701 0.33357 0.34043 0.34226 0.34495 Eigenvalues --- 0.34561 0.34577 0.34737 0.34936 0.35241 Eigenvalues --- 0.35473 0.35487 0.35531 0.35581 0.35617 Eigenvalues --- 0.35686 0.35783 0.35973 0.36108 0.36267 Eigenvalues --- 0.37200 0.40121 0.40887 0.42207 0.42597 Eigenvalues --- 0.43066 0.44038 0.44840 0.45930 0.46553 Eigenvalues --- 0.46671 0.46740 0.47441 0.47536 0.47755 Eigenvalues --- 0.48042 0.49612 0.50154 0.50340 0.52619 Eigenvalues --- 0.52924 0.53826 0.55706 0.56810 0.62122 Eigenvalues --- 0.64402 0.66496 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.81709566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94666130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 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0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000032 0.000004 NO Predicted change in Energy=-1.503988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571618 2.611205 2 9 0 -3.549509 -0.897100 1.751089 3 9 0 -6.947309 -0.978504 -1.464730 4 8 0 -0.786416 0.288411 -1.238390 5 7 0 -2.180498 2.002257 0.773459 6 7 0 1.563251 -1.046942 0.241365 7 7 0 -1.974225 2.736699 -0.338740 8 7 0 -3.798834 3.473465 0.762244 9 7 0 8.678212 0.816193 -1.719423 10 6 0 -1.504052 -0.188485 -0.127723 11 6 0 -0.870766 -1.550170 0.279572 12 6 0 -1.369814 0.828200 1.031373 13 6 0 -2.977510 -0.400403 -0.488770 14 6 0 -0.778393 -2.495481 -0.920800 15 6 0 0.492167 -1.365291 0.895436 16 6 0 -3.933654 -0.749670 0.462349 17 6 0 -3.426587 -0.254440 -1.801818 18 6 0 2.659907 -0.941241 1.072559 19 6 0 -5.271458 -0.949354 0.170865 20 6 0 -4.760825 -0.446797 -2.148039 21 6 0 -3.278439 2.444688 1.407113 22 6 0 2.403256 -1.186852 2.393775 23 6 0 -5.659430 -0.790768 -1.151117 24 6 0 3.963363 -0.574839 0.487437 25 6 0 -2.968107 3.607878 -0.299713 26 6 0 5.148913 -0.668177 1.227460 27 6 0 4.018628 -0.123079 -0.836905 28 6 0 6.363536 -0.309348 0.665084 29 6 0 5.229474 0.236687 -1.409400 30 6 0 6.405812 0.145896 -0.657909 31 6 0 7.664660 0.517279 -1.246590 32 1 0 -1.528616 -1.982821 1.041195 33 1 0 -0.322120 1.130782 1.103890 34 1 0 -1.694195 0.405387 1.982293 35 1 0 -0.109021 -2.071986 -1.670133 36 1 0 -1.764328 -2.646644 -1.366335 37 1 0 -0.385608 -3.463940 -0.603907 38 1 0 -1.010270 1.228947 -1.350776 39 1 0 -2.700477 0.008061 -2.562264 40 1 0 -5.980411 -1.215565 0.944499 41 1 0 -5.107702 -0.334464 -3.167991 42 1 0 -3.645394 1.993873 2.318739 43 1 0 3.080918 -1.154998 3.233779 44 1 0 -3.090123 4.364747 -1.060860 45 1 0 5.128714 -1.036489 2.247627 46 1 0 3.098629 -0.057489 -1.406005 47 1 0 7.280440 -0.384509 1.238729 48 1 0 5.271303 0.588830 -2.434020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430956 0.000000 3 F 8.725200 4.679013 0.000000 4 O 4.541235 4.239942 6.293879 0.000000 5 N 4.970469 3.352047 6.051191 2.988020 0.000000 6 N 2.561594 5.333108 8.680154 3.081197 4.857611 7 N 5.886874 4.478102 6.308895 2.866073 1.348681 8 N 7.036583 4.487964 5.890021 4.818897 2.187143 9 N 9.348776 12.825639 15.730312 9.491529 11.204142 10 C 3.804052 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125305 6.347737 2.385729 3.818253 12 C 3.567262 2.871537 6.372061 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828643 14 C 3.955732 4.168081 6.375939 2.801960 5.006601 15 C 1.746457 4.157702 7.814460 2.987091 4.300975 16 C 5.213291 1.352832 3.584427 3.724948 3.277720 17 C 6.213516 3.612654 3.610177 2.753660 3.643826 18 C 2.536445 6.246535 9.936691 4.327779 5.673020 19 C 6.521835 2.337722 2.341901 4.861447 4.316151 20 C 7.363717 4.107707 2.351667 4.142936 4.603379 21 C 5.810737 3.370363 5.781552 4.225920 1.342661 22 C 1.716613 5.994366 10.117536 5.054011 5.814348 23 C 7.468282 3.589690 1.338743 4.991844 4.858801 24 C 3.983086 7.625216 11.091288 5.126800 6.668602 25 C 7.006008 4.983839 6.182735 4.081636 2.085677 26 C 4.704224 8.717175 12.396079 6.497969 7.813936 27 C 4.970671 8.035765 11.017154 4.839314 6.748295 28 C 6.078994 9.989661 13.496758 7.423094 8.851879 29 C 6.288890 9.399187 12.237393 6.018542 7.924001 30 C 6.759238 10.295607 13.424644 7.217022 8.900539 31 C 8.193567 11.693765 14.689948 8.454178 10.159374 32 H 2.793049 2.401405 6.053969 3.302403 4.046909 33 H 3.273020 3.866163 7.412154 2.532081 2.078995 34 H 3.201774 2.278622 6.433688 3.348216 2.061011 35 H 4.394171 4.992202 6.928209 2.493339 5.182819 36 H 4.823979 3.995762 5.445701 3.096325 5.134607 37 H 3.898076 4.705842 7.069252 3.826664 5.915917 38 H 5.159429 4.537552 6.335161 0.973319 2.545548 39 H 6.413119 4.488339 4.495939 2.344114 3.921000 40 H 6.937524 2.580948 2.606814 5.831341 4.982266 41 H 8.317334 5.190557 2.588443 4.773348 5.437262 42 H 5.662995 2.947735 5.835436 4.871911 2.129291 43 H 2.453564 6.799077 11.075761 6.086049 6.610895 44 H 7.964226 5.983739 6.602373 4.685627 3.126261 45 H 4.431681 8.693534 12.633894 6.992598 8.051814 46 H 4.896166 7.407424 10.088240 3.904012 6.071391 47 H 6.783163 10.854173 14.494495 8.465406 9.768443 48 H 7.114330 9.875721 12.356801 6.181888 8.234988 6 7 8 9 10 6 N 0.000000 7 N 5.212120 0.000000 8 N 7.032592 2.254814 0.000000 9 N 7.611744 10.911877 12.996017 0.000000 10 C 3.206481 2.970235 4.412250 10.354776 0.000000 11 C 2.485787 4.469584 5.834678 10.038857 1.555997 12 C 3.569753 2.425880 3.601389 10.417766 1.547634 13 C 4.644310 3.297043 4.152886 11.783483 1.531778 14 C 2.988677 5.398566 6.898117 10.051486 2.545149 15 C 1.294749 4.942934 6.468693 8.866099 2.533103 16 C 5.509371 4.078710 4.235916 12.894621 2.562437 17 C 5.449875 3.632749 4.539852 12.152334 2.550115 18 C 1.380113 6.082284 7.829512 6.863216 4.398394 19 C 6.835769 4.971763 4.698902 14.187447 3.855052 20 C 6.786999 4.601450 4.976307 13.505057 3.841220 21 C 6.082138 2.198692 1.321003 12.465502 3.526723 22 C 2.314747 6.482533 7.927571 7.765672 4.756232 23 C 7.360146 5.165628 5.030552 14.438604 4.321718 24 C 2.458449 6.848635 8.758766 5.388414 5.515461 25 C 6.518690 1.322225 1.354964 12.060093 4.072520 26 C 3.738024 8.048929 9.870755 4.831504 6.806509 27 C 2.836382 6.658888 8.752435 4.834542 5.568411 28 C 4.875071 8.933326 10.844025 3.508624 7.908355 29 C 4.220654 7.699977 9.833774 3.510803 6.867593 30 C 5.067736 8.777195 10.827019 2.596135 7.934661 31 C 6.472093 9.932679 12.007753 1.157675 9.263651 32 H 3.327949 4.937272 5.916313 10.937772 2.141638 33 H 3.006834 2.718382 4.206237 9.438010 2.157383 34 H 3.968758 3.301610 3.915499 11.020812 2.200229 35 H 2.738801 5.326823 7.091065 9.249837 2.805836 36 H 4.026975 5.484559 6.791598 11.007387 2.764859 37 H 3.217828 6.406399 7.851374 10.085473 3.493748 38 H 3.786501 2.055904 4.156778 9.704275 1.936180 39 H 5.210829 3.594018 4.926232 11.438446 2.719753 40 H 7.578236 5.772055 5.174891 15.036614 4.716179 41 H 7.525487 5.220668 5.626740 13.909486 4.717080 42 H 6.379029 3.225955 2.153001 13.021710 3.915764 43 H 3.357013 7.311817 8.652292 7.729780 5.766784 44 H 7.255071 2.101720 2.149503 12.309332 4.911038 45 H 4.091176 8.448549 10.111734 5.636387 7.096124 46 H 2.459722 5.889005 8.046361 5.656262 4.778685 47 H 5.841216 9.893391 11.741436 3.485127 8.892295 48 H 4.856242 7.842272 10.040150 3.488463 7.199212 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067917 0.000000 15 C 1.507002 2.880425 3.858198 2.488045 0.000000 16 C 3.171040 3.063779 1.393136 3.862206 4.489370 17 C 3.541655 3.664614 1.395375 3.579300 4.885263 18 C 3.669506 4.401280 5.874583 4.267441 2.215917 19 C 4.442846 4.372985 2.449217 4.875436 5.823862 20 C 4.716278 4.820086 2.436296 4.643595 6.140056 21 C 4.798659 2.529242 3.432124 6.006220 5.384721 22 C 3.914215 4.489168 6.154690 4.777218 2.434979 23 C 5.055182 5.077906 2.789943 5.175288 6.508501 24 C 4.935918 5.541404 7.011357 5.306246 3.583362 25 C 5.598203 3.471735 4.012748 6.513953 6.175296 26 C 6.157349 6.691143 8.309988 6.564070 4.720328 27 C 5.214334 5.781928 7.010281 5.352265 4.120682 28 C 7.350060 7.825144 9.412481 7.635532 5.970013 29 C 6.577113 7.061010 8.282996 6.618001 5.506422 30 C 7.530212 7.986211 9.400732 7.658902 6.298235 31 C 8.913866 9.322419 10.708510 8.970396 7.718614 32 H 1.095456 2.815520 2.635173 2.162194 2.118054 33 H 2.857975 1.092922 3.454300 4.178198 2.633798 34 H 2.720570 1.090066 2.898681 4.204959 3.016079 35 H 2.157289 4.159184 3.523923 1.090369 2.728184 36 H 2.170188 4.240187 2.699543 1.092437 3.442273 37 H 2.162968 4.697368 4.014533 1.092069 2.724490 38 H 3.225056 2.442233 2.695898 3.756329 3.746045 39 H 3.721822 3.918867 2.131423 3.557602 4.902526 40 H 5.163580 5.044019 3.425809 5.672611 6.474495 41 H 5.596004 5.740928 3.423491 5.335052 6.995182 42 H 4.941356 2.862581 3.749764 6.234469 5.516265 43 H 4.949678 5.347212 7.150618 5.826810 3.494812 44 H 6.458216 4.454669 4.800690 7.240611 7.035142 45 H 6.334893 6.869294 8.579239 6.860139 4.840878 46 H 4.563482 5.166453 6.154540 4.605489 3.714919 47 H 8.289808 8.737308 10.402406 8.606077 6.867346 48 H 7.047263 7.494710 8.532613 6.957128 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624508 6.766029 0.000000 19 C 1.383674 2.788894 7.982460 0.000000 20 C 2.755008 1.391783 8.104565 2.427061 0.000000 21 C 3.394968 4.195769 6.844004 4.125525 4.816354 22 C 6.639124 7.242891 1.368139 7.993683 8.514682 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898992 7.743043 1.474997 9.247832 9.114471 25 C 4.527830 4.169416 7.365606 5.127888 4.803180 26 C 9.115101 9.104225 2.508727 10.477575 10.471194 27 C 8.082046 7.508631 2.482250 9.381046 8.882716 28 C 10.308594 10.096293 3.779179 11.663058 11.475362 29 C 9.404215 8.678859 3.761690 10.685200 10.040857 30 C 10.438466 9.906809 4.267105 11.757766 11.281203 31 C 11.791799 11.131918 5.705548 13.095928 12.495387 32 H 2.764043 3.830446 4.316202 3.979245 4.793512 33 H 4.121997 4.472102 3.631355 5.449170 5.724151 34 H 2.942714 4.213794 4.647497 4.232423 5.214411 35 H 4.574256 3.785110 4.058067 5.594670 4.950647 36 H 3.413001 2.945402 5.332022 4.188524 3.798602 37 H 4.592690 4.580768 4.295313 5.549319 5.534439 38 H 3.968441 2.870969 4.904331 5.021763 4.184544 39 H 3.353083 1.083707 6.545749 3.872542 2.150234 40 H 2.153773 3.871438 8.645620 1.082586 3.412065 41 H 3.837989 2.167713 8.870524 3.398951 1.083164 42 H 3.325102 4.699125 7.065739 3.989991 5.210870 43 H 7.553102 8.277432 2.212197 8.898647 9.537214 44 H 5.402682 4.690322 8.109737 5.874950 5.208086 45 H 9.240995 9.497515 2.735848 10.605852 10.838477 46 H 7.309095 6.540176 2.667729 8.563895 7.903998 47 H 11.246867 11.131140 4.656919 12.609898 12.508642 48 H 9.742268 8.761511 4.632127 10.968192 10.089494 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762545 8.816464 0.000000 24 C 7.899812 2.538231 9.763689 0.000000 25 C 2.088677 7.687383 5.226490 8.133880 0.000000 26 C 8.985681 3.027862 11.067653 1.400670 9.300695 27 C 8.054578 3.765412 9.706149 1.400365 7.938708 28 C 10.054999 4.409331 12.168897 2.421337 10.166369 29 C 9.229983 4.947536 10.940320 2.420661 8.932898 30 C 10.165307 5.206673 12.111591 2.792281 9.999199 31 C 11.424029 6.621079 13.388482 4.230741 11.113240 32 H 4.774789 4.233516 4.826059 5.696569 5.926726 33 H 3.249325 3.803013 6.104448 4.653441 3.886818 34 H 2.645640 4.415161 5.193471 5.933245 4.133565 35 H 6.317832 4.859048 5.719959 4.845706 6.504866 36 H 5.992179 5.799843 4.320001 6.366733 6.458004 37 H 6.879285 4.684975 5.937885 5.333994 7.534750 38 H 3.772077 5.613369 5.072849 5.600865 3.255330 39 H 4.693308 7.213753 3.374146 7.351681 4.260216 40 H 4.572977 8.508061 2.162196 9.974872 5.821309 41 H 5.656984 9.384791 2.140186 9.782850 5.324185 42 H 1.081181 6.834384 4.883694 8.236815 3.149606 43 H 7.532322 1.079745 9.785380 2.942395 8.471202 44 H 3.132568 8.540022 5.760974 8.749194 1.080316 45 H 9.138122 2.733512 11.313526 2.160887 9.675619 46 H 7.405506 4.024591 8.792397 2.144887 7.173847 47 H 10.932641 5.075905 13.164978 3.406416 11.105795 48 H 9.554925 5.889511 11.091891 3.405840 9.030936 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808258 6.144739 8.076388 7.523524 8.388894 33 H 5.760532 4.917412 6.853066 6.159239 7.024172 34 H 6.967815 6.392456 8.195908 7.711630 8.523386 35 H 6.165436 4.640042 7.103106 5.822155 6.956051 36 H 7.644279 6.331765 8.697803 7.564967 8.663217 37 H 6.465379 5.532896 7.557296 6.772932 7.691373 38 H 6.941320 5.232767 7.797631 6.318419 7.526708 39 H 8.742553 6.938331 9.626674 8.016576 9.304304 40 H 11.146370 10.215072 12.380320 11.546055 12.563431 41 H 11.163759 9.421706 12.094726 10.501241 11.793739 42 H 9.252958 8.554344 10.402791 9.785192 10.644349 43 H 2.922142 4.302862 4.253104 5.302093 5.281332 44 H 9.922120 8.409821 10.686333 9.293980 10.398743 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797999 0.000000 33 H 8.348041 3.339774 0.000000 34 H 9.900826 2.572279 1.783362 0.000000 35 H 8.204498 3.061781 4.242445 4.689389 0.000000 36 H 9.946384 2.508470 4.738241 4.531349 1.778360 37 H 9.003886 2.491294 4.902252 4.834514 1.775070 38 H 8.704696 4.038027 2.551190 3.500765 3.436626 39 H 10.460706 4.280396 4.511959 4.671560 3.440660 40 H 13.928086 4.518463 6.127561 4.698526 6.484055 41 H 12.944129 5.765777 6.580100 6.222929 5.499944 42 H 11.950280 4.682623 3.642105 2.538437 6.704345 43 H 6.624266 5.171124 4.619728 5.177135 5.921565 44 H 11.423785 6.866481 4.775617 5.185165 7.119671 45 H 4.588548 6.831623 5.976352 6.978645 6.622308 46 H 4.604825 5.577373 4.406028 5.887782 3.796970 47 H 2.671639 8.955060 7.753271 9.039961 8.118694 48 H 2.672689 8.057879 6.640550 8.249584 6.050732 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792829 0.000000 39 H 3.058444 4.609618 2.411445 0.000000 40 H 5.016303 6.225317 5.995517 4.955059 0.000000 41 H 4.446380 6.218226 4.747154 2.505785 4.295409 42 H 6.217119 6.996841 4.581957 5.353550 4.200159 43 H 6.845617 5.663555 6.590839 8.268698 9.346238 44 H 7.142174 8.295273 3.774001 4.624581 6.596599 45 H 7.947789 6.665697 7.467786 9.247831 11.186727 46 H 5.509415 4.938338 4.305928 5.913617 9.449602 47 H 9.680467 8.464426 8.834288 10.687393 13.290124 48 H 7.817183 7.195478 6.406351 7.993937 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137076 0.000000 43 H 10.426382 7.483045 0.000000 44 H 5.531113 4.165460 9.327018 0.000000 45 H 11.601982 9.282947 2.275962 10.376354 0.000000 46 H 8.397927 7.972681 4.767855 7.614194 4.292868 47 H 13.148679 11.233742 4.712734 11.635812 2.464322 48 H 10.445810 10.201487 6.321603 9.276668 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619909 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3194388014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000158 -0.000002992 -0.000001573 2 9 0.000000025 -0.000002387 -0.000000937 3 9 0.000000229 0.000001185 -0.000001119 4 8 0.000000135 0.000001277 0.000000529 5 7 0.000000171 -0.000001172 0.000002659 6 7 0.000000047 -0.000000167 -0.000001217 7 7 -0.000000407 0.000000431 0.000003160 8 7 -0.000000210 -0.000001338 0.000004012 9 7 0.000000028 0.000002583 0.000001171 10 6 0.000000049 0.000000098 -0.000000322 11 6 0.000000181 -0.000000543 -0.000001704 12 6 -0.000000100 -0.000001410 0.000001059 13 6 0.000000206 0.000000355 -0.000000240 14 6 0.000000244 0.000001043 -0.000002747 15 6 -0.000000025 -0.000001037 -0.000001552 16 6 -0.000000155 -0.000000847 -0.000000869 17 6 -0.000000114 0.000001832 -0.000000371 18 6 0.000000116 -0.000001116 -0.000000890 19 6 0.000000105 -0.000000614 -0.000001061 20 6 0.000000098 0.000002135 -0.000000421 21 6 -0.000000659 -0.000001688 0.000002884 22 6 -0.000000093 -0.000002560 -0.000001223 23 6 -0.000000047 0.000000873 -0.000000990 24 6 -0.000000006 -0.000000251 -0.000000460 25 6 -0.000000227 0.000000280 0.000004238 26 6 -0.000000014 -0.000001109 -0.000000508 27 6 0.000000057 0.000001262 0.000000136 28 6 0.000000200 -0.000000200 -0.000000360 29 6 0.000000112 0.000002040 0.000000485 30 6 -0.000000042 0.000001149 0.000000509 31 6 -0.000000215 0.000001979 0.000001041 32 1 0.000000100 -0.000001332 -0.000002205 33 1 -0.000000069 -0.000001374 0.000001425 34 1 -0.000000050 -0.000002461 0.000000576 35 1 0.000000156 0.000001903 -0.000002288 36 1 0.000000183 0.000001452 -0.000003013 37 1 0.000000240 0.000000637 -0.000003894 38 1 -0.000000177 0.000001480 0.000001536 39 1 0.000000049 0.000002787 0.000000063 40 1 0.000000050 -0.000001561 -0.000001443 41 1 0.000000094 0.000003285 -0.000000334 42 1 -0.000000110 -0.000003071 0.000002411 43 1 0.000000010 -0.000003572 -0.000001159 44 1 -0.000000251 0.000000960 0.000005183 45 1 0.000000004 -0.000002290 -0.000001009 46 1 -0.000000031 0.000001831 0.000000107 47 1 -0.000000056 -0.000000934 -0.000000233 48 1 0.000000008 0.000003170 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005183 RMS 0.000001478 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 0.000000066 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 78 DE= 1.96D-11 DEPred=-1.50D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00233 0.00289 0.00389 0.00603 0.00730 Eigenvalues --- 0.00886 0.01103 0.01300 0.01462 0.01513 Eigenvalues --- 0.01748 0.01839 0.01933 0.02094 0.02122 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02322 0.02489 Eigenvalues --- 0.02510 0.02773 0.02808 0.03799 0.04050 Eigenvalues --- 0.04759 0.04903 0.05215 0.05546 0.05651 Eigenvalues --- 0.05709 0.05871 0.06018 0.06717 0.06929 Eigenvalues --- 0.07602 0.08263 0.08295 0.09294 0.12659 Eigenvalues --- 0.14644 0.15607 0.15932 0.15994 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16011 0.16013 Eigenvalues --- 0.16053 0.16100 0.16186 0.16355 0.17234 Eigenvalues --- 0.17701 0.19569 0.21149 0.22026 0.22293 Eigenvalues --- 0.22636 0.23028 0.23465 0.24066 0.24103 Eigenvalues --- 0.24420 0.24700 0.24931 0.25010 0.25222 Eigenvalues --- 0.25552 0.25853 0.25987 0.26496 0.27685 Eigenvalues --- 0.28643 0.28866 0.29393 0.30393 0.31623 Eigenvalues --- 0.32634 0.33439 0.34036 0.34200 0.34496 Eigenvalues --- 0.34562 0.34577 0.34709 0.34937 0.35240 Eigenvalues --- 0.35470 0.35484 0.35527 0.35587 0.35618 Eigenvalues --- 0.35686 0.35790 0.35966 0.36108 0.36278 Eigenvalues --- 0.37191 0.40145 0.40889 0.42211 0.42595 Eigenvalues --- 0.43054 0.44039 0.44832 0.45923 0.46596 Eigenvalues --- 0.46676 0.46830 0.47457 0.47527 0.47753 Eigenvalues --- 0.48037 0.49652 0.50137 0.50370 0.52610 Eigenvalues --- 0.52898 0.53842 0.55748 0.56827 0.62122 Eigenvalues --- 0.64567 0.66623 1.29835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.93326370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33159629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 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-0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 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0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95273 0.00000 0.00000 0.00003 0.00003 -2.95271 D90 0.18922 0.00000 0.00000 0.00003 0.00003 0.18924 D91 0.19863 0.00000 0.00000 0.00003 0.00003 0.19866 D92 -2.94260 -0.00000 0.00000 0.00003 0.00003 -2.94258 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 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3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.384432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571574 2.611221 2 9 0 -3.549524 -0.897115 1.751081 3 9 0 -6.947291 -0.978528 -1.464773 4 8 0 -0.786408 0.288428 -1.238366 5 7 0 -2.180519 2.002261 0.773475 6 7 0 1.563254 -1.046934 0.241371 7 7 0 -1.974235 2.736712 -0.338715 8 7 0 -3.798870 3.473454 0.762242 9 7 0 8.678220 0.816139 -1.719457 10 6 0 -1.504053 -0.188475 -0.127708 11 6 0 -0.870763 -1.550158 0.279589 12 6 0 -1.369831 0.828206 1.031393 13 6 0 -2.977506 -0.400400 -0.488770 14 6 0 -0.778389 -2.495472 -0.920781 15 6 0 0.492171 -1.365272 0.895449 16 6 0 -3.933658 -0.749680 0.462338 17 6 0 -3.426572 -0.254434 -1.801821 18 6 0 2.659912 -0.941224 1.072563 19 6 0 -5.271457 -0.949373 0.170840 20 6 0 -4.760804 -0.446799 -2.148057 21 6 0 -3.278476 2.444677 1.407112 22 6 0 2.403263 -1.186815 2.393782 23 6 0 -5.659417 -0.790783 -1.151146 24 6 0 3.963368 -0.574834 0.487434 25 6 0 -2.968125 3.607883 -0.299700 26 6 0 5.148924 -0.668198 1.227446 27 6 0 4.018629 -0.123064 -0.836905 28 6 0 6.363547 -0.309382 0.665062 29 6 0 5.229475 0.236689 -1.409407 30 6 0 6.405818 0.145873 -0.657927 31 6 0 7.664666 0.517240 -1.246616 32 1 0 -1.528610 -1.982808 1.041215 33 1 0 -0.322140 1.130794 1.103922 34 1 0 -1.694220 0.405389 1.982309 35 1 0 -0.109020 -2.071977 -1.670116 36 1 0 -1.764324 -2.646640 -1.366312 37 1 0 -0.385599 -3.463928 -0.603885 38 1 0 -1.010269 1.228963 -1.350753 39 1 0 -2.700457 0.008077 -2.562259 40 1 0 -5.980415 -1.215594 0.944465 41 1 0 -5.107673 -0.334463 -3.168011 42 1 0 -3.645442 1.993851 2.318729 43 1 0 3.080927 -1.154948 3.233785 44 1 0 -3.090134 4.364757 -1.060843 45 1 0 5.128727 -1.036522 2.247609 46 1 0 3.098625 -0.057456 -1.405997 47 1 0 7.280456 -0.384563 1.238697 48 1 0 5.271301 0.588839 -2.434025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430973 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970457 3.352054 6.051196 2.988021 0.000000 6 N 2.561595 5.333121 8.680149 3.081190 4.857629 7 N 5.886856 4.478112 6.308907 2.866077 1.348681 8 N 7.036576 4.487967 5.890016 4.818894 2.187143 9 N 9.348775 12.825662 15.730298 9.491528 11.204187 10 C 3.804045 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567250 2.871541 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375924 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300979 16 C 5.213303 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246554 9.936691 4.327766 5.673035 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603381 21 C 5.810734 3.370364 5.781545 4.225916 1.342661 22 C 1.716613 5.994387 10.117544 5.053993 5.814349 23 C 7.468293 3.589690 1.338742 4.991845 4.858805 24 C 3.983085 7.625236 11.091284 5.126791 6.668627 25 C 7.005994 4.983847 6.182744 4.081637 2.085677 26 C 4.704224 8.717201 12.396078 6.497963 7.813973 27 C 4.970670 8.035780 11.017143 4.839305 6.748315 28 C 6.078994 9.989687 13.496754 7.423090 8.851921 29 C 6.288889 9.399204 12.237379 6.018537 7.924029 30 C 6.759237 10.295629 13.424634 7.217018 8.900577 31 C 8.193566 11.693787 14.689936 8.454175 10.159416 32 H 2.793052 2.401402 6.053978 3.302403 4.046905 33 H 3.272996 3.866166 7.412156 2.532081 2.078996 34 H 3.201773 2.278626 6.433689 3.348215 2.061011 35 H 4.394175 4.992190 6.928185 2.493346 5.182823 36 H 4.823984 3.995738 5.445681 3.096340 5.134607 37 H 3.898086 4.705828 7.069239 3.826669 5.915918 38 H 5.159411 4.537554 6.335159 0.973319 2.545549 39 H 6.413114 4.488340 4.495939 2.344114 3.920998 40 H 6.937544 2.580948 2.606813 5.831342 4.982273 41 H 8.317337 5.190557 2.588443 4.773348 5.437262 42 H 5.662998 2.947730 5.835421 4.871906 2.129291 43 H 2.453564 6.799101 11.075772 6.086029 6.610893 44 H 7.964209 5.983749 6.602387 4.685629 3.126261 45 H 4.431681 8.693562 12.633897 6.992592 8.051853 46 H 4.896164 7.407433 10.088224 3.904001 6.071400 47 H 6.783164 10.854203 14.494493 8.465403 9.768490 48 H 7.114329 9.875735 12.356783 6.181884 8.235013 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911913 12.996073 0.000000 10 C 3.206485 2.970239 4.412247 10.354786 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417805 1.547634 13 C 4.644310 3.297051 4.152880 11.783484 1.531778 14 C 2.988671 5.398574 6.898111 10.051472 2.545149 15 C 1.294750 4.942934 6.468697 8.866098 2.533102 16 C 5.509376 4.078720 4.235914 12.894630 2.562437 17 C 5.449868 3.632756 4.539842 12.152321 2.550115 18 C 1.380113 6.082289 7.829530 6.863216 4.398396 19 C 6.835771 4.971775 4.698901 14.187450 3.855052 20 C 6.786991 4.601460 4.976298 13.505039 3.841220 21 C 6.082159 2.198692 1.321003 12.465559 3.526719 22 C 2.314747 6.482523 7.927577 7.765671 4.756229 23 C 7.360142 5.165639 5.030547 14.438594 4.321718 24 C 2.458449 6.848650 8.758795 5.388413 5.515466 25 C 6.518702 1.322225 1.354964 12.060137 4.072521 26 C 3.738022 8.048955 9.870801 4.831503 6.806517 27 C 2.836384 6.658899 8.752456 4.834542 5.568415 28 C 4.875069 8.933357 10.844077 3.508624 7.908364 29 C 4.220655 7.699996 9.833805 3.510803 6.867599 30 C 5.067736 8.777222 10.827064 2.596135 7.934669 31 C 6.472092 9.932712 12.007804 1.157675 9.263660 32 H 3.327948 4.937273 5.916308 10.937769 2.141638 33 H 3.006859 2.718381 4.206240 9.438059 2.157383 34 H 3.968783 3.301610 3.915500 11.020857 2.200229 35 H 2.738796 5.326833 7.091062 9.249824 2.805836 36 H 4.026970 5.484570 6.791588 11.007374 2.764861 37 H 3.217818 6.406405 7.851369 10.085450 3.493748 38 H 3.786501 2.055908 4.156775 9.704287 1.936180 39 H 5.210818 3.594022 4.926221 11.438425 2.719753 40 H 7.578241 5.772067 5.174893 15.036622 4.716180 41 H 7.525475 5.220677 5.626729 13.909458 4.717079 42 H 6.379052 3.225955 2.153002 13.021774 3.915757 43 H 3.357013 7.311802 8.652297 7.729779 5.766779 44 H 7.255080 2.101720 2.149503 12.309371 4.911040 45 H 4.091172 8.448576 10.111784 5.636387 7.096131 46 H 2.459726 5.889005 8.046367 5.656262 4.778685 47 H 5.841214 9.893427 11.741497 3.485127 8.892305 48 H 4.856244 7.842288 10.040175 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862192 4.489376 17 C 3.541657 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820087 2.436296 4.643587 6.140054 21 C 4.798656 2.529243 3.432115 6.006213 5.384727 22 C 3.914215 4.489171 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541429 7.011358 5.306239 3.583362 25 C 5.598204 3.471736 4.012751 6.513956 6.175297 26 C 6.157346 6.691176 8.309992 6.564056 4.720326 27 C 5.214336 5.781951 7.010279 5.352263 4.120683 28 C 7.350058 7.825180 9.412485 7.635517 5.970011 29 C 6.577114 7.061037 8.282994 6.617997 5.506423 30 C 7.530211 7.986245 9.400734 7.658891 6.298234 31 C 8.913865 9.322455 10.708512 8.970383 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720569 1.090066 2.898680 4.204957 3.016091 35 H 2.157289 4.159190 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225056 2.442235 2.695896 3.756335 3.746038 39 H 3.721825 3.918866 2.131424 3.557605 4.902520 40 H 5.163579 5.044022 3.425809 5.672593 6.474502 41 H 5.596005 5.740928 3.423492 5.335045 6.995179 42 H 4.941350 2.862580 3.749750 6.234456 5.516273 43 H 4.949678 5.347213 7.150620 5.826812 3.494812 44 H 6.458218 4.454669 4.800695 7.240616 7.035141 45 H 6.334888 6.869327 8.579244 6.860120 4.840875 46 H 4.563486 5.166466 6.154534 4.605496 3.714921 47 H 8.289805 8.737348 10.402412 8.606059 6.867344 48 H 7.047266 7.494736 8.532610 6.957127 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766022 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394964 4.195758 6.844027 4.125520 4.816343 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743033 1.474997 9.247838 9.114460 25 C 4.527837 4.169416 7.365615 5.127897 4.803183 26 C 9.115114 9.104218 2.508727 10.477586 10.471186 27 C 8.082050 7.508617 2.482249 9.381046 8.882700 28 C 10.308607 10.096284 3.779178 11.663068 11.475352 29 C 9.404220 8.678845 3.761689 10.685199 10.040838 30 C 10.438475 9.906797 4.267105 11.757770 11.281188 31 C 11.791808 11.131905 5.705547 13.095931 12.495370 32 H 2.764047 3.830456 4.316202 3.979251 4.793522 33 H 4.121999 4.472102 3.631374 5.449172 5.724151 34 H 2.942715 4.213793 4.647523 4.232425 5.214411 35 H 4.574241 3.785097 4.058063 5.594650 4.950628 36 H 3.412979 2.945401 5.332019 4.188500 3.798594 37 H 4.592679 4.580767 4.295306 5.549305 5.534434 38 H 3.968441 2.870966 4.904325 5.021763 4.184541 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325089 4.699109 7.065769 3.989978 5.210853 43 H 7.553116 8.277427 2.212196 8.898663 9.537214 44 H 5.402691 4.690326 8.109740 5.874962 5.208094 45 H 9.241011 9.497510 2.735847 10.605866 10.838472 46 H 7.309094 6.540159 2.667728 8.563889 7.903978 47 H 11.246883 11.131133 4.656919 12.609910 12.508633 48 H 9.742270 8.761495 4.632127 10.968188 10.089473 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762537 8.816471 0.000000 24 C 7.899847 2.538231 9.763686 0.000000 25 C 2.088677 7.687378 5.226497 8.133899 0.000000 26 C 8.985730 3.027863 11.067653 1.400670 9.300727 27 C 8.054604 3.765410 9.706140 1.400365 7.938721 28 C 10.055053 4.409332 12.168895 2.421337 10.166407 29 C 9.230018 4.947534 10.940309 2.420661 8.932919 30 C 10.165355 5.206672 12.111584 2.792280 9.999232 31 C 11.424083 6.621078 13.388473 4.230740 11.113279 32 H 4.774782 4.233518 4.826068 5.696569 5.926726 33 H 3.249329 3.803008 6.104450 4.653472 3.886819 34 H 2.645641 4.415177 5.193472 5.933279 4.133566 35 H 6.317828 4.859048 5.719938 4.845700 6.504870 36 H 5.992166 5.799843 4.319982 6.366727 6.458007 37 H 6.879278 4.684977 5.937874 5.333981 7.534752 38 H 3.772074 5.613353 5.072848 5.600865 3.255330 39 H 4.693297 7.213742 3.374146 7.351665 4.260214 40 H 4.572975 8.508079 2.162195 9.974883 5.821320 41 H 5.656972 9.384786 2.140186 9.782834 5.324187 42 H 1.081181 6.834406 4.883678 8.236855 3.149607 43 H 7.532334 1.079745 9.785389 2.942394 8.471193 44 H 3.132568 8.540012 5.760985 8.749207 1.080316 45 H 9.138175 2.733516 11.313530 2.160887 9.675655 46 H 7.405517 4.024587 8.792384 2.144887 7.173846 47 H 10.932704 5.075907 13.164978 3.406416 11.105841 48 H 9.554955 5.889509 11.091876 3.405840 9.030953 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144741 8.076385 7.523525 8.388892 33 H 5.760570 4.917442 6.853109 6.159275 7.024215 34 H 6.967856 6.392485 8.195953 7.711663 8.523427 35 H 6.165422 4.640042 7.103092 5.822151 6.956041 36 H 7.644266 6.331765 8.697789 7.564963 8.663207 37 H 6.465355 5.532892 7.557272 6.772923 7.691354 38 H 6.941325 5.232765 7.797639 6.318422 7.526715 39 H 8.742539 6.938311 9.626658 8.016555 9.304284 40 H 11.146386 10.215076 12.380335 11.546059 12.563440 41 H 11.163744 9.421684 12.094708 10.501215 11.793715 42 H 9.253014 8.554375 10.402853 9.785232 10.644403 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922146 8.409827 10.686365 9.293995 10.398771 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348086 3.339764 0.000000 34 H 9.900870 2.572269 1.783362 0.000000 35 H 8.204486 3.061781 4.242457 4.689393 0.000000 36 H 9.946372 2.508470 4.738244 4.531341 1.778360 37 H 9.003864 2.491294 4.902255 4.834511 1.775070 38 H 8.704706 4.038027 2.551193 3.500766 3.436633 39 H 10.460686 4.280406 4.511958 4.671559 3.440652 40 H 13.928094 4.518467 6.127564 4.698529 6.484035 41 H 12.944103 5.765788 6.580100 6.222928 5.499925 42 H 11.950339 4.682610 3.642110 2.538436 6.704336 43 H 6.624264 5.171127 4.619718 5.177149 5.921567 44 H 11.423819 6.866483 4.775617 5.185166 7.119676 45 H 4.588548 6.831617 5.976389 6.978689 6.622291 46 H 4.604824 5.577377 4.406048 5.887801 3.796978 47 H 2.671638 8.955056 7.753317 9.040010 8.118677 48 H 2.672689 8.057882 6.640585 8.249615 6.050732 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058457 4.609622 2.411440 0.000000 40 H 5.016274 6.225300 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217097 6.996828 4.581952 5.353535 4.200148 43 H 6.845619 5.663559 6.590820 8.268685 9.346261 44 H 7.142183 8.295278 3.774002 4.624582 6.596613 45 H 7.947771 6.665667 7.467791 9.247818 11.186747 46 H 5.509422 4.938345 4.305919 5.913594 9.449600 47 H 9.680450 8.464396 8.834299 10.687378 13.290142 48 H 7.817183 7.195474 6.406354 7.993913 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426378 7.483068 0.000000 44 H 5.531120 4.165461 9.327002 0.000000 45 H 11.601970 9.283009 2.275973 10.376384 0.000000 46 H 8.397902 7.972696 4.767848 7.614187 4.292868 47 H 13.148662 11.233813 4.712739 11.635852 2.464323 48 H 10.445780 10.201521 6.321598 9.276680 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188280798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000000 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2762 1900. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000035 -0.000003098 -0.000001733 2 9 0.000000017 -0.000002272 -0.000001092 3 9 0.000000035 0.000001177 -0.000001148 4 8 -0.000000084 0.000001448 0.000000431 5 7 -0.000000290 -0.000000913 0.000002098 6 7 0.000000013 -0.000000199 -0.000000890 7 7 -0.000000172 0.000000125 0.000003267 8 7 -0.000000357 -0.000001016 0.000004299 9 7 -0.000000000 0.000002706 0.000001257 10 6 0.000000008 -0.000000013 -0.000000090 11 6 0.000000117 -0.000000397 -0.000001680 12 6 -0.000000141 -0.000001270 0.000001058 13 6 -0.000000012 0.000000350 -0.000000422 14 6 0.000000197 0.000000987 -0.000002804 15 6 0.000000228 -0.000000967 -0.000001509 16 6 0.000000126 -0.000000907 -0.000000642 17 6 0.000000063 0.000001819 -0.000000258 18 6 -0.000000018 -0.000001038 -0.000001091 19 6 0.000000035 -0.000000591 -0.000001101 20 6 0.000000047 0.000002133 -0.000000496 21 6 -0.000000073 -0.000002037 0.000003059 22 6 0.000000126 -0.000002654 -0.000001206 23 6 0.000000132 0.000000937 -0.000000964 24 6 0.000000089 -0.000000330 -0.000000452 25 6 -0.000000050 -0.000000195 0.000004193 26 6 -0.000000029 -0.000001042 -0.000000580 27 6 -0.000000004 0.000001192 0.000000070 28 6 -0.000000079 -0.000000332 -0.000000074 29 6 0.000000050 0.000001975 0.000000520 30 6 0.000000114 0.000001297 0.000000287 31 6 -0.000000194 0.000001867 0.000000926 32 1 0.000000082 -0.000001355 -0.000002222 33 1 -0.000000159 -0.000001302 0.000001415 34 1 -0.000000097 -0.000002478 0.000000601 35 1 0.000000174 0.000001924 -0.000002288 36 1 0.000000213 0.000001439 -0.000002989 37 1 0.000000257 0.000000685 -0.000003933 38 1 -0.000000021 0.000001464 0.000001540 39 1 0.000000040 0.000002736 0.000000090 40 1 0.000000058 -0.000001554 -0.000001388 41 1 0.000000086 0.000003296 -0.000000349 42 1 -0.000000232 -0.000002949 0.000002407 43 1 0.000000028 -0.000003561 -0.000001137 44 1 -0.000000355 0.000001015 0.000005122 45 1 0.000000027 -0.000002211 -0.000000998 46 1 0.000000057 0.000001820 0.000000125 47 1 0.000000000 -0.000000888 -0.000000155 48 1 -0.000000015 0.000003178 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001475 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 0.000000076 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 79 DE= -1.91D-11 DEPred=-1.38D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00299 0.00403 0.00650 0.00741 Eigenvalues --- 0.00906 0.01110 0.01315 0.01464 0.01511 Eigenvalues --- 0.01748 0.01838 0.01938 0.02094 0.02122 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02201 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02286 0.02324 0.02494 Eigenvalues --- 0.02511 0.02777 0.02825 0.03815 0.04062 Eigenvalues --- 0.04759 0.04904 0.05219 0.05546 0.05651 Eigenvalues --- 0.05716 0.05878 0.06039 0.06829 0.07051 Eigenvalues --- 0.07616 0.08270 0.08337 0.09297 0.12668 Eigenvalues --- 0.14640 0.15630 0.15932 0.15996 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16012 Eigenvalues --- 0.16042 0.16099 0.16184 0.16393 0.17311 Eigenvalues --- 0.17664 0.19664 0.21153 0.22029 0.22301 Eigenvalues --- 0.22637 0.23055 0.23477 0.24054 0.24130 Eigenvalues --- 0.24426 0.24663 0.24931 0.25007 0.25227 Eigenvalues --- 0.25639 0.25817 0.26063 0.26542 0.27734 Eigenvalues --- 0.28673 0.28912 0.29398 0.30480 0.31635 Eigenvalues --- 0.32715 0.33435 0.34055 0.34211 0.34497 Eigenvalues --- 0.34565 0.34577 0.34719 0.34938 0.35249 Eigenvalues --- 0.35472 0.35487 0.35543 0.35601 0.35620 Eigenvalues --- 0.35695 0.35834 0.35973 0.36127 0.36282 Eigenvalues --- 0.37282 0.40159 0.40877 0.42220 0.42601 Eigenvalues --- 0.43069 0.44056 0.44919 0.45925 0.46635 Eigenvalues --- 0.46725 0.46797 0.47456 0.47552 0.47755 Eigenvalues --- 0.48066 0.49670 0.50363 0.50782 0.52780 Eigenvalues --- 0.53099 0.53844 0.56075 0.56884 0.62261 Eigenvalues --- 0.64539 0.67012 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.25799901D-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: 0.30250 0.69750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00602 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 -0.00000 -0.00000 -0.00000 -3.12532 D87 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95271 -0.00000 -0.00002 -0.00000 -0.00002 -2.95273 D90 0.18924 -0.00000 -0.00002 -0.00000 -0.00002 0.18922 D91 0.19866 -0.00000 -0.00002 -0.00000 -0.00002 0.19864 D92 -2.94258 -0.00000 -0.00002 -0.00000 -0.00002 -2.94260 D93 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 0.00000 -3.13239 D102 0.02369 0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000015 0.000004 NO Predicted change in Energy=-2.810558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571594 2.611213 2 9 0 -3.549519 -0.897111 1.751083 3 9 0 -6.947298 -0.978519 -1.464758 4 8 0 -0.786411 0.288422 -1.238376 5 7 0 -2.180510 2.002258 0.773470 6 7 0 1.563252 -1.046938 0.241368 7 7 0 -1.974232 2.736706 -0.338724 8 7 0 -3.798849 3.473463 0.762252 9 7 0 8.678216 0.816161 -1.719444 10 6 0 -1.504052 -0.188480 -0.127715 11 6 0 -0.870765 -1.550164 0.279581 12 6 0 -1.369824 0.828202 1.031385 13 6 0 -2.977508 -0.400401 -0.488771 14 6 0 -0.778391 -2.495476 -0.920791 15 6 0 0.492168 -1.365281 0.895442 16 6 0 -3.933657 -0.749676 0.462341 17 6 0 -3.426578 -0.254436 -1.801821 18 6 0 2.659909 -0.941231 1.072561 19 6 0 -5.271457 -0.949366 0.170848 20 6 0 -4.760812 -0.446798 -2.148051 21 6 0 -3.278456 2.444684 1.407119 22 6 0 2.403259 -1.186831 2.393779 23 6 0 -5.659422 -0.790777 -1.151137 24 6 0 3.963365 -0.574836 0.487435 25 6 0 -2.968116 3.607883 -0.299699 26 6 0 5.148917 -0.668178 1.227455 27 6 0 4.018629 -0.123082 -0.836909 28 6 0 6.363540 -0.309356 0.665074 29 6 0 5.229475 0.236677 -1.409409 30 6 0 6.405814 0.145883 -0.657920 31 6 0 7.664662 0.517256 -1.246606 32 1 0 -1.528614 -1.982815 1.041205 33 1 0 -0.322131 1.130786 1.103910 34 1 0 -1.694210 0.405385 1.982302 35 1 0 -0.109021 -2.071981 -1.670125 36 1 0 -1.764326 -2.646641 -1.366324 37 1 0 -0.385604 -3.463934 -0.603897 38 1 0 -1.010271 1.228956 -1.350763 39 1 0 -2.700465 0.008072 -2.562262 40 1 0 -5.980414 -1.215584 0.944476 41 1 0 -5.107684 -0.334462 -3.168005 42 1 0 -3.645415 1.993864 2.318741 43 1 0 3.080922 -1.154970 3.233782 44 1 0 -3.090128 4.364756 -1.060843 45 1 0 5.128718 -1.036486 2.247623 46 1 0 3.098629 -0.057490 -1.406007 47 1 0 7.280446 -0.384519 1.238717 48 1 0 5.271304 0.588814 -2.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541225 4.239943 6.293879 0.000000 5 N 4.970460 3.352052 6.051196 2.988021 0.000000 6 N 2.561594 5.333115 8.680151 3.081192 4.857621 7 N 5.886863 4.478107 6.308901 2.866075 1.348681 8 N 7.036576 4.487969 5.890030 4.818899 2.187143 9 N 9.348776 12.825652 15.730303 9.491527 11.204167 10 C 3.804047 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567254 2.871539 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955736 4.168073 6.375929 2.801965 5.006602 15 C 1.746457 4.157709 7.814461 2.987085 4.300977 16 C 5.213298 1.352832 3.584427 3.724949 3.277723 17 C 6.213516 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246546 9.936690 4.327770 5.673027 19 C 6.521844 2.337722 2.341901 4.861447 4.316155 20 C 7.363720 4.107707 2.351667 4.142936 4.603382 21 C 5.810733 3.370368 5.781557 4.225920 1.342661 22 C 1.716613 5.994378 10.117540 5.054000 5.814346 23 C 7.468288 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625228 11.091285 5.126793 6.668615 25 C 7.005998 4.983845 6.182745 4.081639 2.085677 26 C 4.704224 8.717189 12.396078 6.497963 7.813950 27 C 4.970671 8.035775 11.017147 4.839310 6.748311 28 C 6.078994 9.989675 13.496754 7.423089 8.851897 29 C 6.288889 9.399198 12.237384 6.018539 7.924021 30 C 6.759237 10.295620 13.424637 7.217018 8.900560 31 C 8.193567 11.693778 14.689939 8.454175 10.159397 32 H 2.793051 2.401404 6.053974 3.302403 4.046907 33 H 3.273004 3.866165 7.412156 2.532081 2.078996 34 H 3.201772 2.278624 6.433689 3.348215 2.061011 35 H 4.394173 4.992195 6.928194 2.493344 5.182822 36 H 4.823982 3.995748 5.445688 3.096334 5.134607 37 H 3.898082 4.705834 7.069244 3.826667 5.915918 38 H 5.159419 4.537553 6.335158 0.973319 2.545549 39 H 6.413116 4.488339 4.495939 2.344114 3.921000 40 H 6.937536 2.580948 2.606813 5.831341 4.982271 41 H 8.317335 5.190557 2.588443 4.773348 5.437264 42 H 5.662994 2.947739 5.835440 4.871911 2.129291 43 H 2.453564 6.799091 11.075767 6.086037 6.610892 44 H 7.964215 5.983745 6.602386 4.685631 3.126261 45 H 4.431681 8.693548 12.633895 6.992591 8.051826 46 H 4.896165 7.407432 10.088230 3.904009 6.071407 47 H 6.783164 10.854188 14.494492 8.465401 9.768461 48 H 7.114329 9.875731 12.356790 6.181887 8.235011 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611742 10.911899 12.996046 0.000000 10 C 3.206482 2.970237 4.412251 10.354781 0.000000 11 C 2.485787 4.469586 5.834679 10.038855 1.555997 12 C 3.569764 2.425880 3.601389 10.417788 1.547634 13 C 4.644310 3.297046 4.152889 11.783483 1.531778 14 C 2.988673 5.398570 6.898118 10.051477 2.545149 15 C 1.294749 4.942934 6.468695 8.866098 2.533102 16 C 5.509374 4.078714 4.235921 12.894625 2.562437 17 C 5.449871 3.632752 4.539856 12.152325 2.550115 18 C 1.380113 6.082286 7.829519 6.863216 4.398394 19 C 6.835770 4.971768 4.698910 14.187448 3.855052 20 C 6.786994 4.601455 4.976313 13.505045 3.841220 21 C 6.082149 2.198692 1.321003 12.465532 3.526724 22 C 2.314747 6.482526 7.927570 7.765672 4.756229 23 C 7.360143 5.165633 5.030560 14.438596 4.321718 24 C 2.458449 6.848643 8.758780 5.388414 5.515463 25 C 6.518697 1.322225 1.354964 12.060117 4.072522 26 C 3.738023 8.048938 9.870771 4.831503 6.806511 27 C 2.836382 6.658901 8.752452 4.834542 5.568415 28 C 4.875071 8.933339 10.844045 3.508624 7.908358 29 C 4.220654 7.699994 9.833796 3.510803 6.867597 30 C 5.067736 8.777211 10.827042 2.596135 7.934665 31 C 6.472092 9.932699 12.007779 1.157675 9.263655 32 H 3.327948 4.937272 5.916313 10.937770 2.141638 33 H 3.006847 2.718383 4.206237 9.438038 2.157383 34 H 3.968772 3.301610 3.915499 11.020838 2.200229 35 H 2.738798 5.326829 7.091068 9.249828 2.805836 36 H 4.026972 5.484565 6.791598 11.007378 2.764860 37 H 3.217823 6.406402 7.851375 10.085459 3.493748 38 H 3.786502 2.055907 4.156779 9.704283 1.936180 39 H 5.210822 3.594020 4.926234 11.438432 2.719753 40 H 7.578239 5.772061 5.174900 15.036618 4.716180 41 H 7.525479 5.220673 5.626746 13.909468 4.717079 42 H 6.379041 3.225955 2.153002 13.021743 3.915764 43 H 3.357013 7.311807 8.652289 7.729780 5.766780 44 H 7.255076 2.101720 2.149503 12.309354 4.911041 45 H 4.091176 8.448555 10.111747 5.636387 7.096125 46 H 2.459722 5.889019 8.046376 5.656262 4.778688 47 H 5.841216 9.893403 11.741457 3.485127 8.892298 48 H 4.856242 7.842292 10.040174 3.488462 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489374 17 C 3.541656 3.664615 1.395375 3.579297 4.885262 18 C 3.669506 4.401288 5.874583 4.267439 2.215917 19 C 4.442846 4.372987 2.449217 4.875426 5.823865 20 C 4.716278 4.820087 2.436296 4.643590 6.140054 21 C 4.798660 2.529243 3.432125 6.006220 5.384725 22 C 3.914214 4.489168 6.154690 4.777219 2.434979 23 C 5.055181 5.077907 2.789943 5.175280 6.508502 24 C 4.935917 5.541417 7.011357 5.306242 3.583362 25 C 5.598205 3.471736 4.012752 6.513958 6.175297 26 C 6.157348 6.691157 8.309989 6.564066 4.720328 27 C 5.214334 5.781945 7.010280 5.352260 4.120682 28 C 7.350059 7.825160 9.412482 7.635526 5.970012 29 C 6.577113 7.061029 8.282995 6.617995 5.506422 30 C 7.530211 7.986230 9.400732 7.658895 6.298234 31 C 8.913865 9.322439 10.708510 8.970388 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756333 3.746041 39 H 3.721823 3.918867 2.131423 3.557604 4.902522 40 H 5.163579 5.044021 3.425809 5.672600 6.474499 41 H 5.596004 5.740929 3.423491 5.335047 6.995180 42 H 4.941355 2.862580 3.749764 6.234466 5.516270 43 H 4.949678 5.347211 7.150619 5.826811 3.494812 44 H 6.458219 4.454670 4.800695 7.240616 7.035142 45 H 6.334892 6.869305 8.579240 6.860134 4.840877 46 H 4.563482 5.166469 6.154538 4.605485 3.714919 47 H 8.289807 8.737325 10.402407 8.606071 6.867346 48 H 7.047263 7.494731 8.532612 6.957122 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624513 6.766025 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394972 4.195770 6.844014 4.125530 4.816356 22 C 6.639131 7.242888 1.368139 7.993690 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898997 7.743036 1.474997 9.247835 9.114464 25 C 4.527836 4.169421 7.365609 5.127896 4.803187 26 C 9.115108 9.104220 2.508727 10.477580 10.471188 27 C 8.082049 7.508623 2.482249 9.381046 8.882706 28 C 10.308600 10.096286 3.779179 11.663063 11.475355 29 C 9.404219 8.678850 3.761689 10.685200 10.040845 30 C 10.438471 9.906801 4.267105 11.757768 11.281193 31 C 11.791803 11.131909 5.705548 13.095929 12.495376 32 H 2.764045 3.830452 4.316202 3.979248 4.793517 33 H 4.121998 4.472103 3.631364 5.449171 5.724151 34 H 2.942715 4.213793 4.647511 4.232424 5.214411 35 H 4.574248 3.785103 4.058065 5.594658 4.950636 36 H 3.412988 2.945401 5.332020 4.188510 3.798597 37 H 4.592683 4.580767 4.295310 5.549311 5.534435 38 H 3.968440 2.870966 4.904328 5.021762 4.184540 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325104 4.699125 7.065752 3.989995 5.210871 43 H 7.553110 8.277429 2.212197 8.898656 9.537213 44 H 5.402689 4.690328 8.109737 5.874960 5.208096 45 H 9.241003 9.497510 2.735848 10.605859 10.838473 46 H 7.309096 6.540167 2.667728 8.563893 7.903986 47 H 11.246875 11.131134 4.656919 12.609903 12.508635 48 H 9.742270 8.761501 4.632127 10.968190 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762550 8.816468 0.000000 24 C 7.899829 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226498 8.133889 0.000000 26 C 8.985700 3.027862 11.067652 1.400670 9.300705 27 C 8.054597 3.765411 9.706143 1.400365 7.938721 28 C 10.055021 4.409332 12.168894 2.421337 10.166383 29 C 9.230007 4.947535 10.940313 2.420661 8.932916 30 C 10.165332 5.206672 12.111586 2.792280 9.999217 31 C 11.424057 6.621078 13.388476 4.230740 11.113262 32 H 4.774787 4.233517 4.826064 5.696569 5.926727 33 H 3.249326 3.803007 6.104450 4.653458 3.886819 34 H 2.645640 4.415169 5.193471 5.933264 4.133565 35 H 6.317833 4.859048 5.719946 4.845702 6.504871 36 H 5.992176 5.799843 4.319990 6.366730 6.458009 37 H 6.879284 4.684977 5.937878 5.333988 7.534753 38 H 3.772078 5.613360 5.072846 5.600865 3.255332 39 H 4.693308 7.213746 3.374146 7.351671 4.260220 40 H 4.572983 8.508072 2.162195 9.974878 5.821318 41 H 5.656986 9.384787 2.140186 9.782840 5.324192 42 H 1.081181 6.834392 4.883697 8.236834 3.149607 43 H 7.532324 1.079745 9.785385 2.942395 8.471194 44 H 3.132568 8.540014 5.760985 8.749200 1.080316 45 H 9.138138 2.733513 11.313528 2.160887 9.675626 46 H 7.405523 4.024590 8.792390 2.144887 7.173860 47 H 10.932665 5.075906 13.164977 3.406416 11.105810 48 H 9.554951 5.889511 11.091882 3.405840 9.030957 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144739 8.076387 7.523524 8.388893 33 H 5.760547 4.917434 6.853086 6.159264 7.024196 34 H 6.967834 6.392476 8.195930 7.711652 8.523409 35 H 6.165431 4.640037 7.103100 5.822148 6.956044 36 H 7.644275 6.331761 8.697798 7.564961 8.663211 37 H 6.465371 5.532888 7.557287 6.772922 7.691362 38 H 6.941320 5.232771 7.797634 6.318425 7.526713 39 H 8.742543 6.938318 9.626663 8.016563 9.304291 40 H 11.146378 10.215075 12.380328 11.546058 12.563436 41 H 11.163749 9.421692 12.094714 10.501225 11.793723 42 H 9.252980 8.554364 10.402817 9.785217 10.644377 43 H 2.922143 4.302861 4.253105 5.302092 5.281332 44 H 9.922126 8.409831 10.686344 9.293995 10.398758 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348067 3.339767 0.000000 34 H 9.900851 2.572272 1.783362 0.000000 35 H 8.204490 3.061781 4.242452 4.689391 0.000000 36 H 9.946376 2.508470 4.738242 4.531344 1.778360 37 H 9.003873 2.491294 4.902253 4.834512 1.775070 38 H 8.704702 4.038027 2.551194 3.500766 3.436630 39 H 10.460692 4.280401 4.511959 4.671559 3.440655 40 H 13.928090 4.518465 6.127564 4.698528 6.484043 41 H 12.944112 5.765784 6.580100 6.222929 5.499932 42 H 11.950310 4.682619 3.642106 2.538436 6.704344 43 H 6.624265 5.171126 4.619720 5.177142 5.921566 44 H 11.423803 6.866483 4.775617 5.185165 7.119677 45 H 4.588547 6.831621 5.976363 6.978663 6.622304 46 H 4.604824 5.577373 4.406050 5.887800 3.796965 47 H 2.671638 8.955059 7.753289 9.039984 8.118688 48 H 2.672689 8.057879 6.640577 8.249607 6.050725 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792832 0.000000 39 H 3.058451 4.609620 2.411440 0.000000 40 H 5.016286 6.225307 5.995516 4.955059 0.000000 41 H 4.446377 6.218222 4.747150 2.505785 4.295408 42 H 6.217113 6.996838 4.581956 5.353549 4.200164 43 H 6.845618 5.663558 6.590828 8.268690 9.346251 44 H 7.142182 8.295278 3.774003 4.624586 6.596609 45 H 7.947784 6.665689 7.467784 9.247821 11.186737 46 H 5.509411 4.938332 4.305932 5.913604 9.449602 47 H 9.680461 8.464416 8.834291 10.687382 13.290133 48 H 7.817177 7.195468 6.406359 7.993923 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426379 7.483052 0.000000 44 H 5.531123 4.165461 9.327006 0.000000 45 H 11.601974 9.282968 2.275965 10.376358 0.000000 46 H 8.397911 7.972699 4.767853 7.614204 4.292868 47 H 13.148668 11.233770 4.712736 11.635823 2.464322 48 H 10.445791 10.201513 6.321603 9.276687 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189454084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2518 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000138 -0.000003020 -0.000001709 2 9 0.000000029 -0.000002308 -0.000000972 3 9 0.000000072 0.000001171 -0.000001161 4 8 -0.000000036 0.000001383 0.000000474 5 7 -0.000000150 -0.000001120 0.000002523 6 7 0.000000115 -0.000000224 -0.000001152 7 7 -0.000000062 0.000000294 0.000003241 8 7 -0.000000250 -0.000001296 0.000004099 9 7 -0.000000035 0.000002613 0.000001237 10 6 -0.000000051 -0.000000006 -0.000000139 11 6 0.000000074 -0.000000404 -0.000001727 12 6 -0.000000142 -0.000001362 0.000001005 13 6 0.000000040 0.000000336 -0.000000356 14 6 0.000000186 0.000001032 -0.000002768 15 6 -0.000000047 -0.000001011 -0.000001409 16 6 0.000000050 -0.000000861 -0.000000952 17 6 0.000000095 0.000001826 -0.000000150 18 6 0.000000085 -0.000001093 -0.000000829 19 6 0.000000081 -0.000000607 -0.000001068 20 6 0.000000056 0.000002135 -0.000000494 21 6 -0.000000310 -0.000001809 0.000002885 22 6 -0.000000014 -0.000002601 -0.000001200 23 6 0.000000074 0.000000896 -0.000000878 24 6 -0.000000018 -0.000000311 -0.000000504 25 6 -0.000000341 0.000000112 0.000004291 26 6 0.000000047 -0.000001081 -0.000000516 27 6 0.000000027 0.000001258 0.000000059 28 6 0.000000085 -0.000000296 -0.000000239 29 6 0.000000067 0.000002021 0.000000501 30 6 -0.000000018 0.000001197 0.000000462 31 6 -0.000000055 0.000001982 0.000000894 32 1 0.000000123 -0.000001360 -0.000002231 33 1 -0.000000122 -0.000001299 0.000001423 34 1 -0.000000070 -0.000002433 0.000000571 35 1 0.000000175 0.000001914 -0.000002304 36 1 0.000000214 0.000001442 -0.000002999 37 1 0.000000264 0.000000643 -0.000003919 38 1 -0.000000038 0.000001488 0.000001517 39 1 0.000000020 0.000002763 0.000000072 40 1 0.000000062 -0.000001563 -0.000001421 41 1 0.000000074 0.000003301 -0.000000375 42 1 -0.000000172 -0.000003010 0.000002367 43 1 0.000000000 -0.000003555 -0.000001179 44 1 -0.000000289 0.000000971 0.000005143 45 1 0.000000013 -0.000002271 -0.000000974 46 1 0.000000001 0.000001859 0.000000119 47 1 -0.000000034 -0.000000938 -0.000000192 48 1 -0.000000013 0.000003201 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001476 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 0.000000030 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 80 DE= -4.41D-11 DEPred=-2.81D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00237 0.00285 0.00388 0.00595 0.00712 Eigenvalues --- 0.00875 0.01105 0.01287 0.01462 0.01512 Eigenvalues --- 0.01734 0.01839 0.01933 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02287 0.02326 0.02486 Eigenvalues --- 0.02509 0.02758 0.02807 0.03804 0.04044 Eigenvalues --- 0.04763 0.04904 0.05226 0.05544 0.05651 Eigenvalues --- 0.05710 0.05878 0.06043 0.06712 0.06878 Eigenvalues --- 0.07595 0.08261 0.08289 0.09290 0.12657 Eigenvalues --- 0.14647 0.15599 0.15931 0.15995 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16053 0.16093 0.16176 0.16404 0.17251 Eigenvalues --- 0.17705 0.19584 0.21157 0.22028 0.22285 Eigenvalues --- 0.22632 0.23013 0.23457 0.24064 0.24092 Eigenvalues --- 0.24409 0.24707 0.24929 0.25011 0.25220 Eigenvalues --- 0.25577 0.25891 0.25965 0.26507 0.27696 Eigenvalues --- 0.28628 0.28910 0.29392 0.30350 0.31626 Eigenvalues --- 0.32670 0.33504 0.34049 0.34211 0.34499 Eigenvalues --- 0.34564 0.34577 0.34714 0.34964 0.35241 Eigenvalues --- 0.35469 0.35483 0.35531 0.35591 0.35616 Eigenvalues --- 0.35691 0.35814 0.35984 0.36113 0.36315 Eigenvalues --- 0.37203 0.40125 0.40897 0.42216 0.42592 Eigenvalues --- 0.43057 0.44014 0.44829 0.45927 0.46650 Eigenvalues --- 0.46709 0.46758 0.47453 0.47533 0.47763 Eigenvalues --- 0.48066 0.49637 0.50017 0.50492 0.52672 Eigenvalues --- 0.52905 0.53853 0.55816 0.56885 0.62255 Eigenvalues --- 0.64766 0.67094 1.29886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.57874536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36540677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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-0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.639879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571574 2.611221 2 9 0 -3.549523 -0.897116 1.751082 3 9 0 -6.947291 -0.978529 -1.464771 4 8 0 -0.786409 0.288430 -1.238366 5 7 0 -2.180520 2.002261 0.773475 6 7 0 1.563255 -1.046934 0.241371 7 7 0 -1.974236 2.736713 -0.338715 8 7 0 -3.798873 3.473451 0.762239 9 7 0 8.678221 0.816138 -1.719457 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550157 0.279589 12 6 0 -1.369832 0.828208 1.031393 13 6 0 -2.977506 -0.400399 -0.488769 14 6 0 -0.778388 -2.495470 -0.920781 15 6 0 0.492171 -1.365271 0.895449 16 6 0 -3.933657 -0.749681 0.462339 17 6 0 -3.426573 -0.254433 -1.801820 18 6 0 2.659913 -0.941224 1.072563 19 6 0 -5.271456 -0.949374 0.170841 20 6 0 -4.760805 -0.446799 -2.148055 21 6 0 -3.278479 2.444676 1.407111 22 6 0 2.403264 -1.186814 2.393782 23 6 0 -5.659417 -0.790783 -1.151145 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968128 3.607881 -0.299702 26 6 0 5.148925 -0.668200 1.227445 27 6 0 4.018629 -0.123064 -0.836904 28 6 0 6.363548 -0.309384 0.665061 29 6 0 5.229476 0.236688 -1.409407 30 6 0 6.405819 0.145871 -0.657927 31 6 0 7.664667 0.517238 -1.246616 32 1 0 -1.528610 -1.982808 1.041214 33 1 0 -0.322140 1.130796 1.103922 34 1 0 -1.694220 0.405390 1.982309 35 1 0 -0.109020 -2.071974 -1.670117 36 1 0 -1.764324 -2.646639 -1.366313 37 1 0 -0.385598 -3.463927 -0.603886 38 1 0 -1.010269 1.228965 -1.350752 39 1 0 -2.700458 0.008079 -2.562258 40 1 0 -5.980415 -1.215596 0.944466 41 1 0 -5.107674 -0.334462 -3.168010 42 1 0 -3.645444 1.993850 2.318727 43 1 0 3.080927 -1.154947 3.233785 44 1 0 -3.090138 4.364754 -1.060846 45 1 0 5.128728 -1.036524 2.247608 46 1 0 3.098626 -0.057455 -1.405996 47 1 0 7.280457 -0.384565 1.238697 48 1 0 5.271302 0.588839 -2.434025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970457 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333120 8.680150 3.081191 4.857631 7 N 5.886856 4.478113 6.308907 2.866076 1.348681 8 N 7.036576 4.487966 5.890011 4.818892 2.187143 9 N 9.348775 12.825662 15.730300 9.491530 11.204189 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567251 2.871541 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375923 2.801968 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536444 6.246553 9.936691 4.327767 5.673037 19 C 6.521849 2.337722 2.341901 4.861448 4.316156 20 C 7.363722 4.107707 2.351667 4.142936 4.603380 21 C 5.810735 3.370364 5.781542 4.225915 1.342661 22 C 1.716613 5.994386 10.117544 5.053994 5.814350 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625236 11.091284 5.126792 6.668629 25 C 7.005994 4.983846 6.182741 4.081635 2.085677 26 C 4.704224 8.717201 12.396079 6.497965 7.813975 27 C 4.970670 8.035780 11.017144 4.839307 6.748317 28 C 6.078994 9.989687 13.496754 7.423092 8.851923 29 C 6.288888 9.399204 12.237380 6.018538 7.924031 30 C 6.759237 10.295629 13.424635 7.217019 8.900579 31 C 8.193566 11.693787 14.689937 8.454177 10.159418 32 H 2.793052 2.401401 6.053978 3.302404 4.046905 33 H 3.272997 3.866166 7.412156 2.532081 2.078995 34 H 3.201774 2.278626 6.433689 3.348216 2.061011 35 H 4.394176 4.992189 6.928184 2.493346 5.182822 36 H 4.823984 3.995737 5.445681 3.096339 5.134606 37 H 3.898086 4.705828 7.069239 3.826669 5.915917 38 H 5.159411 4.537555 6.335161 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920997 40 H 6.937543 2.580948 2.606813 5.831342 4.982273 41 H 8.317337 5.190557 2.588443 4.773348 5.437261 42 H 5.662999 2.947729 5.835417 4.871905 2.129291 43 H 2.453564 6.799100 11.075772 6.086030 6.610894 44 H 7.964210 5.983748 6.602383 4.685627 3.126261 45 H 4.431681 8.693562 12.633897 6.992593 8.051856 46 H 4.896164 7.407433 10.088225 3.904002 6.071401 47 H 6.783164 10.854202 14.494493 8.465405 9.768492 48 H 7.114328 9.875735 12.356784 6.181885 8.235015 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611742 10.911915 12.996077 0.000000 10 C 3.206485 2.970238 4.412245 10.354787 0.000000 11 C 2.485787 4.469587 5.834674 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417806 1.547634 13 C 4.644311 3.297050 4.152876 11.783485 1.531777 14 C 2.988670 5.398573 6.898109 10.051472 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078720 4.235911 12.894630 2.562437 17 C 5.449869 3.632755 4.539837 12.152322 2.550115 18 C 1.380113 6.082290 7.829532 6.863215 4.398396 19 C 6.835771 4.971775 4.698897 14.187450 3.855052 20 C 6.786992 4.601459 4.976292 13.505040 3.841220 21 C 6.082160 2.198692 1.321003 12.465562 3.526718 22 C 2.314747 6.482523 7.927579 7.765671 4.756229 23 C 7.360143 5.165639 5.030542 14.438595 4.321718 24 C 2.458449 6.848651 8.758798 5.388413 5.515467 25 C 6.518703 1.322225 1.354964 12.060140 4.072519 26 C 3.738022 8.048957 9.870804 4.831503 6.806518 27 C 2.836384 6.658900 8.752459 4.834542 5.568416 28 C 4.875069 8.933359 10.844081 3.508623 7.908365 29 C 4.220655 7.699998 9.833808 3.510802 6.867600 30 C 5.067736 8.777224 10.827068 2.596135 7.934670 31 C 6.472092 9.932714 12.007808 1.157675 9.263661 32 H 3.327948 4.937273 5.916306 10.937769 2.141638 33 H 3.006861 2.718380 4.206240 9.438060 2.157383 34 H 3.968785 3.301610 3.915500 11.020858 2.200229 35 H 2.738795 5.326831 7.091059 9.249824 2.805836 36 H 4.026970 5.484569 6.791585 11.007374 2.764861 37 H 3.217817 6.406404 7.851366 10.085448 3.493748 38 H 3.786502 2.055907 4.156773 9.704288 1.936180 39 H 5.210819 3.594021 4.926216 11.438427 2.719753 40 H 7.578241 5.772068 5.174890 15.036623 4.716180 41 H 7.525476 5.220676 5.626723 13.909460 4.717079 42 H 6.379054 3.225955 2.153002 13.021777 3.915756 43 H 3.357013 7.311802 8.652299 7.729779 5.766780 44 H 7.255081 2.101720 2.149503 12.309375 4.911038 45 H 4.091172 8.448578 10.111788 5.636387 7.096132 46 H 2.459726 5.889006 8.046368 5.656262 4.778686 47 H 5.841214 9.893429 11.741501 3.485127 8.892307 48 H 4.856244 7.842289 10.040178 3.488462 7.199219 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401298 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432113 6.006211 5.384728 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541431 7.011358 5.306239 3.583362 25 C 5.598203 3.471735 4.012748 6.513953 6.175297 26 C 6.157346 6.691178 8.309993 6.564056 4.720326 27 C 5.214336 5.781952 7.010280 5.352263 4.120683 28 C 7.350058 7.825182 9.412486 7.635517 5.970012 29 C 6.577114 7.061039 8.282995 6.617996 5.506423 30 C 7.530211 7.986246 9.400735 7.658891 6.298234 31 C 8.913865 9.322457 10.708513 8.970383 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159190 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941349 2.862580 3.749748 6.234454 5.516274 43 H 4.949679 5.347213 7.150620 5.826812 3.494812 44 H 6.458216 4.454669 4.800692 7.240612 7.035141 45 H 6.334888 6.869329 8.579245 6.860119 4.840875 46 H 4.563486 5.166467 6.154535 4.605496 3.714921 47 H 8.289805 8.737350 10.402412 8.606059 6.867345 48 H 7.047266 7.494737 8.532611 6.957127 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394962 4.195755 6.844029 4.125518 4.816339 22 C 6.639136 7.242887 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114461 25 C 4.527835 4.169412 7.365616 5.127895 4.803179 26 C 9.115115 9.104219 2.508727 10.477586 10.471187 27 C 8.082051 7.508619 2.482249 9.381046 8.882701 28 C 10.308607 10.096286 3.779179 11.663068 11.475353 29 C 9.404221 8.678846 3.761689 10.685200 10.040840 30 C 10.438476 9.906799 4.267105 11.757770 11.281189 31 C 11.791808 11.131906 5.705547 13.095932 12.495372 32 H 2.764046 3.830456 4.316202 3.979250 4.793522 33 H 4.121999 4.472102 3.631376 5.449172 5.724150 34 H 2.942716 4.213793 4.647524 4.232425 5.214411 35 H 4.574240 3.785097 4.058063 5.594649 4.950628 36 H 3.412979 2.945401 5.332019 4.188499 3.798594 37 H 4.592678 4.580767 4.295305 5.549305 5.534434 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325087 4.699106 7.065771 3.989975 5.210849 43 H 7.553115 8.277428 2.212196 8.898663 9.537214 44 H 5.402689 4.690321 8.109742 5.874960 5.208089 45 H 9.241011 9.497511 2.735847 10.605865 10.838473 46 H 7.309094 6.540160 2.667728 8.563890 7.903980 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742270 8.761496 4.632127 10.968189 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762534 8.816471 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687379 5.226494 8.133901 0.000000 26 C 8.985733 3.027864 11.067654 1.400670 9.300730 27 C 8.054606 3.765410 9.706141 1.400365 7.938723 28 C 10.055056 4.409332 12.168896 2.421337 10.166410 29 C 9.230021 4.947533 10.940310 2.420661 8.932922 30 C 10.165358 5.206672 12.111585 2.792280 9.999236 31 C 11.424086 6.621077 13.388474 4.230740 11.113283 32 H 4.774781 4.233518 4.826067 5.696569 5.926725 33 H 3.249329 3.803010 6.104450 4.653475 3.886818 34 H 2.645641 4.415178 5.193472 5.933280 4.133565 35 H 6.317826 4.859049 5.719937 4.845700 6.504867 36 H 5.992164 5.799844 4.319982 6.366727 6.458004 37 H 6.879277 4.684977 5.937874 5.333980 7.534749 38 H 3.772074 5.613353 5.072849 5.600866 3.255328 39 H 4.693294 7.213742 3.374146 7.351666 4.260209 40 H 4.572974 8.508079 2.162195 9.974883 5.821319 41 H 5.656968 9.384787 2.140186 9.782835 5.324182 42 H 1.081181 6.834408 4.883675 8.236858 3.149607 43 H 7.532335 1.079745 9.785389 2.942394 8.471194 44 H 3.132568 8.540013 5.760982 8.749209 1.080316 45 H 9.138179 2.733516 11.313530 2.160887 9.675658 46 H 7.405518 4.024587 8.792385 2.144887 7.173847 47 H 10.932707 5.075908 13.164979 3.406416 11.105844 48 H 9.554957 5.889509 11.091878 3.405840 9.030955 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144741 8.076385 7.523526 8.388892 33 H 5.760573 4.917444 6.853112 6.159277 7.024217 34 H 6.967858 6.392486 8.195954 7.711664 8.523428 35 H 6.165422 4.640042 7.103092 5.822151 6.956040 36 H 7.644266 6.331765 8.697789 7.564963 8.663207 37 H 6.465354 5.532891 7.557270 6.772922 7.691353 38 H 6.941325 5.232766 7.797640 6.318423 7.526716 39 H 8.742540 6.938312 9.626659 8.016557 9.304286 40 H 11.146385 10.215076 12.380335 11.546060 12.563440 41 H 11.163746 9.421685 12.094709 10.501217 11.793717 42 H 9.253017 8.554377 10.402857 9.785235 10.644406 43 H 2.922146 4.302857 4.253107 5.302089 5.281331 44 H 9.922149 8.409829 10.686369 9.293998 10.398774 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348088 3.339764 0.000000 34 H 9.900871 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242457 4.689393 0.000000 36 H 9.946372 2.508469 4.738244 4.531342 1.778360 37 H 9.003863 2.491294 4.902255 4.834512 1.775070 38 H 8.704707 4.038027 2.551192 3.500766 3.436632 39 H 10.460687 4.280405 4.511957 4.671559 3.440652 40 H 13.928094 4.518466 6.127564 4.698529 6.484034 41 H 12.944105 5.765788 6.580099 6.222928 5.499925 42 H 11.950342 4.682610 3.642110 2.538437 6.704335 43 H 6.624264 5.171127 4.619720 5.177149 5.921567 44 H 11.423822 6.866481 4.775616 5.185165 7.119673 45 H 4.588548 6.831617 5.976392 6.978690 6.622291 46 H 4.604824 5.577377 4.406050 5.887802 3.796978 47 H 2.671638 8.955056 7.753320 9.040011 8.118677 48 H 2.672688 8.057882 6.640586 8.249615 6.050732 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058457 4.609623 2.411441 0.000000 40 H 5.016274 6.225300 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217095 6.996827 4.581951 5.353532 4.200146 43 H 6.845619 5.663560 6.590820 8.268686 9.346260 44 H 7.142179 8.295275 3.774000 4.624576 6.596611 45 H 7.947770 6.665665 7.467792 9.247819 11.186746 46 H 5.509422 4.938345 4.305920 5.913596 9.449600 47 H 9.680449 8.464394 8.834300 10.687380 13.290142 48 H 7.817183 7.195473 6.406354 7.993915 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137054 0.000000 43 H 10.426378 7.483070 0.000000 44 H 5.531114 4.165461 9.327004 0.000000 45 H 11.601971 9.283013 2.275974 10.376387 0.000000 46 H 8.397903 7.972698 4.767848 7.614188 4.292868 47 H 13.148663 11.233817 4.712739 11.635856 2.464323 48 H 10.445782 10.201523 6.321598 9.276682 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189011597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2762 1900. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000039 -0.000003006 -0.000001665 2 9 0.000000028 -0.000002313 -0.000000973 3 9 0.000000108 0.000001185 -0.000001138 4 8 -0.000000013 0.000001340 0.000000437 5 7 -0.000000188 -0.000001060 0.000002333 6 7 0.000000034 -0.000000134 -0.000000930 7 7 -0.000000312 0.000000134 0.000003160 8 7 -0.000000182 -0.000001032 0.000004171 9 7 -0.000000053 0.000002646 0.000001262 10 6 0.000000088 0.000000012 -0.000000100 11 6 0.000000113 -0.000000383 -0.000001697 12 6 -0.000000046 -0.000001339 0.000001066 13 6 0.000000053 0.000000353 -0.000000442 14 6 0.000000203 0.000000982 -0.000002820 15 6 0.000000228 -0.000001045 -0.000001528 16 6 0.000000017 -0.000000861 -0.000000694 17 6 -0.000000020 0.000001835 -0.000000348 18 6 -0.000000013 -0.000001043 -0.000001061 19 6 -0.000000014 -0.000000603 -0.000001140 20 6 0.000000057 0.000002125 -0.000000465 21 6 -0.000000217 -0.000001934 0.000002912 22 6 0.000000097 -0.000002687 -0.000001248 23 6 0.000000106 0.000000919 -0.000000937 24 6 0.000000062 -0.000000302 -0.000000447 25 6 -0.000000252 0.000000045 0.000004310 26 6 -0.000000075 -0.000001035 -0.000000602 27 6 -0.000000036 0.000001170 0.000000111 28 6 -0.000000117 -0.000000386 0.000000144 29 6 -0.000000167 0.000001962 0.000000425 30 6 -0.000000049 0.000001234 0.000000400 31 6 0.000000236 0.000002037 0.000000738 32 1 0.000000101 -0.000001351 -0.000002206 33 1 -0.000000105 -0.000001335 0.000001440 34 1 -0.000000093 -0.000002482 0.000000581 35 1 0.000000180 0.000001923 -0.000002289 36 1 0.000000209 0.000001435 -0.000002990 37 1 0.000000261 0.000000669 -0.000003930 38 1 -0.000000084 0.000001472 0.000001569 39 1 0.000000059 0.000002756 0.000000091 40 1 0.000000073 -0.000001556 -0.000001391 41 1 0.000000091 0.000003293 -0.000000344 42 1 -0.000000210 -0.000002971 0.000002399 43 1 0.000000022 -0.000003569 -0.000001142 44 1 -0.000000319 0.000000997 0.000005157 45 1 0.000000041 -0.000002206 -0.000000991 46 1 0.000000067 0.000001807 0.000000109 47 1 0.000000054 -0.000000883 -0.000000154 48 1 0.000000020 0.000003186 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001473 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 0.000000083 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 81 DE= 2.32D-11 DEPred=-5.64D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00113 0.00308 0.00413 0.00642 0.00735 Eigenvalues --- 0.00903 0.01101 0.01317 0.01466 0.01514 Eigenvalues --- 0.01747 0.01840 0.01938 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02323 0.02491 Eigenvalues --- 0.02513 0.02781 0.02824 0.03816 0.04062 Eigenvalues --- 0.04764 0.04905 0.05220 0.05546 0.05651 Eigenvalues --- 0.05720 0.05887 0.06068 0.06839 0.07034 Eigenvalues --- 0.07626 0.08281 0.08340 0.09304 0.12674 Eigenvalues --- 0.14637 0.15637 0.15932 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16050 0.16107 0.16206 0.16393 0.17325 Eigenvalues --- 0.17666 0.19703 0.21178 0.22029 0.22298 Eigenvalues --- 0.22635 0.23084 0.23477 0.24058 0.24118 Eigenvalues --- 0.24391 0.24668 0.24931 0.25007 0.25226 Eigenvalues --- 0.25657 0.25819 0.26073 0.26561 0.27767 Eigenvalues --- 0.28724 0.28955 0.29408 0.30503 0.31636 Eigenvalues --- 0.32701 0.33430 0.34063 0.34265 0.34498 Eigenvalues --- 0.34560 0.34578 0.34716 0.34955 0.35255 Eigenvalues --- 0.35474 0.35489 0.35544 0.35596 0.35620 Eigenvalues --- 0.35696 0.35843 0.35991 0.36134 0.36277 Eigenvalues --- 0.37343 0.40158 0.40913 0.42270 0.42627 Eigenvalues --- 0.43068 0.44055 0.44946 0.45941 0.46623 Eigenvalues --- 0.46697 0.46815 0.47461 0.47535 0.47765 Eigenvalues --- 0.48044 0.49672 0.50429 0.50994 0.52733 Eigenvalues --- 0.52963 0.53857 0.56159 0.56924 0.62354 Eigenvalues --- 0.64511 0.67257 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.44665877D-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: 0.21723 0.78277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.698772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571585 2.611216 2 9 0 -3.549521 -0.897114 1.751082 3 9 0 -6.947295 -0.978524 -1.464766 4 8 0 -0.786410 0.288427 -1.238371 5 7 0 -2.180515 2.002259 0.773474 6 7 0 1.563254 -1.046936 0.241369 7 7 0 -1.974236 2.736709 -0.338718 8 7 0 -3.798859 3.473459 0.762251 9 7 0 8.678219 0.816147 -1.719451 10 6 0 -1.504053 -0.188477 -0.127712 11 6 0 -0.870764 -1.550161 0.279583 12 6 0 -1.369828 0.828204 1.031390 13 6 0 -2.977507 -0.400400 -0.488771 14 6 0 -0.778389 -2.495471 -0.920789 15 6 0 0.492170 -1.365276 0.895444 16 6 0 -3.933657 -0.749679 0.462339 17 6 0 -3.426576 -0.254433 -1.801821 18 6 0 2.659911 -0.941227 1.072562 19 6 0 -5.271457 -0.949371 0.170843 20 6 0 -4.760809 -0.446798 -2.148054 21 6 0 -3.278466 2.444681 1.407119 22 6 0 2.403261 -1.186823 2.393780 23 6 0 -5.659419 -0.790780 -1.151141 24 6 0 3.963367 -0.574835 0.487434 25 6 0 -2.968122 3.607883 -0.299696 26 6 0 5.148919 -0.668180 1.227453 27 6 0 4.018630 -0.123082 -0.836910 28 6 0 6.363543 -0.309362 0.665071 29 6 0 5.229477 0.236673 -1.409411 30 6 0 6.405817 0.145876 -0.657923 31 6 0 7.664665 0.517245 -1.246611 32 1 0 -1.528612 -1.982812 1.041207 33 1 0 -0.322136 1.130790 1.103916 34 1 0 -1.694215 0.405386 1.982306 35 1 0 -0.109020 -2.071975 -1.670123 36 1 0 -1.764324 -2.646639 -1.366321 37 1 0 -0.385600 -3.463929 -0.603895 38 1 0 -1.010271 1.228962 -1.350757 39 1 0 -2.700462 0.008077 -2.562260 40 1 0 -5.980414 -1.215591 0.944470 41 1 0 -5.107679 -0.334461 -3.168008 42 1 0 -3.645427 1.993858 2.318739 43 1 0 3.080924 -1.154960 3.233783 44 1 0 -3.090133 4.364757 -1.060839 45 1 0 5.128721 -1.036489 2.247621 46 1 0 3.098630 -0.057487 -1.406007 47 1 0 7.280449 -0.384528 1.238712 48 1 0 5.271305 0.588810 -2.434033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970458 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333118 8.680150 3.081192 4.857626 7 N 5.886859 4.478109 6.308903 2.866075 1.348681 8 N 7.036575 4.487969 5.890026 4.818897 2.187143 9 N 9.348776 12.825657 15.730302 9.491529 11.204180 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567251 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955737 4.168070 6.375926 2.801966 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277724 17 C 6.213516 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936690 4.327769 5.673032 19 C 6.521846 2.337722 2.341901 4.861447 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603381 21 C 5.810732 3.370368 5.781554 4.225919 1.342661 22 C 1.716613 5.994381 10.117542 5.053997 5.814347 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625232 11.091284 5.126793 6.668622 25 C 7.005995 4.983846 6.182745 4.081638 2.085677 26 C 4.704224 8.717194 12.396078 6.497963 7.813959 27 C 4.970671 8.035779 11.017146 4.839311 6.748319 28 C 6.078994 9.989680 13.496754 7.423090 8.851907 29 C 6.288889 9.399202 12.237383 6.018541 7.924031 30 C 6.759237 10.295625 13.424636 7.217020 8.900571 31 C 8.193567 11.693783 14.689939 8.454177 10.159409 32 H 2.793051 2.401403 6.053975 3.302403 4.046906 33 H 3.273000 3.866165 7.412156 2.532081 2.078995 34 H 3.201772 2.278625 6.433689 3.348215 2.061011 35 H 4.394175 4.992192 6.928189 2.493344 5.182822 36 H 4.823983 3.995743 5.445685 3.096336 5.134607 37 H 3.898084 4.705832 7.069241 3.826668 5.915917 38 H 5.159415 4.537554 6.335159 0.973319 2.545549 39 H 6.413115 4.488339 4.495939 2.344114 3.920999 40 H 6.937538 2.580948 2.606813 5.831341 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437263 42 H 5.662994 2.947737 5.835435 4.871909 2.129291 43 H 2.453564 6.799095 11.075769 6.086034 6.610892 44 H 7.964211 5.983747 6.602386 4.685629 3.126261 45 H 4.431681 8.693553 12.633896 6.992590 8.051834 46 H 4.896165 7.407435 10.088229 3.904010 6.071414 47 H 6.783164 10.854194 14.494493 8.465402 9.768472 48 H 7.114329 9.875735 12.356788 6.181889 8.235021 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611742 10.911909 12.996062 0.000000 10 C 3.206484 2.970237 4.412250 10.354784 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569769 2.425880 3.601389 10.417798 1.547634 13 C 4.644311 3.297047 4.152886 11.783485 1.531778 14 C 2.988672 5.398571 6.898116 10.051473 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533102 16 C 5.509375 4.078716 4.235920 12.894628 2.562437 17 C 5.449870 3.632753 4.539851 12.152324 2.550115 18 C 1.380113 6.082289 7.829525 6.863216 4.398395 19 C 6.835771 4.971771 4.698908 14.187449 3.855052 20 C 6.786993 4.601456 4.976308 13.505043 3.841220 21 C 6.082155 2.198692 1.321003 12.465547 3.526722 22 C 2.314747 6.482525 7.927573 7.765672 4.756229 23 C 7.360143 5.165635 5.030556 14.438596 4.321718 24 C 2.458449 6.848648 8.758788 5.388414 5.515465 25 C 6.518701 1.322225 1.354964 12.060131 4.072521 26 C 3.738023 8.048944 9.870782 4.831503 6.806514 27 C 2.836383 6.658907 8.752461 4.834542 5.568417 28 C 4.875070 8.933347 10.844058 3.508624 7.908361 29 C 4.220654 7.700003 9.833807 3.510803 6.867600 30 C 5.067736 8.777220 10.827055 2.596135 7.934668 31 C 6.472092 9.932709 12.007794 1.157675 9.263659 32 H 3.327948 4.937272 5.916311 10.937770 2.141638 33 H 3.006855 2.718382 4.206238 9.438050 2.157383 34 H 3.968779 3.301610 3.915499 11.020849 2.200229 35 H 2.738797 5.326829 7.091065 9.249825 2.805836 36 H 4.026971 5.484566 6.791595 11.007375 2.764861 37 H 3.217819 6.406403 7.851373 10.085452 3.493748 38 H 3.786503 2.055907 4.156777 9.704287 1.936180 39 H 5.210821 3.594020 4.926229 11.438430 2.719753 40 H 7.578240 5.772063 5.174899 15.036621 4.716179 41 H 7.525478 5.220674 5.626740 13.909465 4.717079 42 H 6.379047 3.225955 2.153002 13.021759 3.915762 43 H 3.357013 7.311805 8.652292 7.729780 5.766780 44 H 7.255079 2.101720 2.149503 12.309367 4.911040 45 H 4.091175 8.448560 10.111758 5.636387 7.096127 46 H 2.459723 5.889024 8.046383 5.656262 4.778691 47 H 5.841216 9.893411 11.741471 3.485127 8.892301 48 H 4.856242 7.842301 10.040185 3.488462 7.199220 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401293 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875423 5.823866 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798659 2.529243 3.432122 6.006217 5.384726 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175277 6.508502 24 C 4.935917 5.541424 7.011358 5.306240 3.583362 25 C 5.598205 3.471736 4.012751 6.513956 6.175297 26 C 6.157348 6.691164 8.309990 6.564063 4.720327 27 C 5.214334 5.781953 7.010281 5.352258 4.120682 28 C 7.350059 7.825169 9.412484 7.635523 5.970012 29 C 6.577113 7.061037 8.282996 6.617992 5.506422 30 C 7.530211 7.986239 9.400734 7.658892 6.298234 31 C 8.913865 9.322449 10.708512 8.970384 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720569 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442235 2.695896 3.756334 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596004 5.740928 3.423491 5.335046 6.995179 42 H 4.941354 2.862580 3.749760 6.234463 5.516272 43 H 4.949678 5.347212 7.150619 5.826812 3.494812 44 H 6.458218 4.454669 4.800694 7.240615 7.035142 45 H 6.334891 6.869312 8.579241 6.860131 4.840877 46 H 4.563482 5.166475 6.154539 4.605484 3.714919 47 H 8.289807 8.737334 10.402409 8.606068 6.867346 48 H 7.047263 7.494740 8.532613 6.957119 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394970 4.195766 6.844021 4.125528 4.816352 22 C 6.639133 7.242887 1.368139 7.993692 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743036 1.474997 9.247836 9.114463 25 C 4.527837 4.169419 7.365613 5.127897 4.803186 26 C 9.115110 9.104219 2.508727 10.477582 10.471188 27 C 8.082051 7.508622 2.482249 9.381047 8.882705 28 C 10.308603 10.096286 3.779179 11.663065 11.475354 29 C 9.404221 8.678849 3.761690 10.685201 10.040843 30 C 10.438474 9.906801 4.267105 11.757769 11.281191 31 C 11.791806 11.131908 5.705548 13.095931 12.495374 32 H 2.764046 3.830453 4.316202 3.979249 4.793519 33 H 4.121998 4.472102 3.631370 5.449171 5.724151 34 H 2.942715 4.213793 4.647517 4.232425 5.214411 35 H 4.574244 3.785099 4.058064 5.594654 4.950632 36 H 3.412984 2.945401 5.332020 4.188505 3.798595 37 H 4.592681 4.580767 4.295307 5.549308 5.534434 38 H 3.968441 2.870966 4.904327 5.021763 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325100 4.699120 7.065760 3.989991 5.210865 43 H 7.553112 8.277428 2.212197 8.898659 9.537213 44 H 5.402690 4.690327 8.109740 5.874961 5.208094 45 H 9.241006 9.497510 2.735848 10.605861 10.838473 46 H 7.309097 6.540165 2.667728 8.563893 7.903984 47 H 11.246878 11.131134 4.656919 12.609906 12.508635 48 H 9.742272 8.761500 4.632127 10.968191 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762546 8.816469 0.000000 24 C 7.899838 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226498 8.133895 0.000000 26 C 8.985711 3.027863 11.067652 1.400670 9.300713 27 C 8.054606 3.765411 9.706143 1.400365 7.938728 28 C 10.055034 4.409332 12.168895 2.421337 10.166393 29 C 9.230018 4.947535 10.940312 2.420661 8.932925 30 C 10.165345 5.206672 12.111586 2.792280 9.999228 31 C 11.424072 6.621078 13.388476 4.230740 11.113274 32 H 4.774785 4.233518 4.826065 5.696569 5.926726 33 H 3.249327 3.803008 6.104450 4.653466 3.886818 34 H 2.645641 4.415173 5.193471 5.933272 4.133565 35 H 6.317831 4.859049 5.719942 4.845701 6.504870 36 H 5.992173 5.799844 4.319986 6.366728 6.458008 37 H 6.879282 4.684977 5.937876 5.333983 7.534752 38 H 3.772077 5.613356 5.072848 5.600867 3.255331 39 H 4.693304 7.213744 3.374146 7.351669 4.260217 40 H 4.572982 8.508074 2.162195 9.974880 5.821320 41 H 5.656982 9.384787 2.140186 9.782838 5.324190 42 H 1.081181 6.834397 4.883692 8.236844 3.149607 43 H 7.532327 1.079745 9.785387 2.942395 8.471193 44 H 3.132568 8.540013 5.760985 8.749205 1.080316 45 H 9.138149 2.733513 11.313529 2.160887 9.675634 46 H 7.405530 4.024589 8.792389 2.144887 7.173865 47 H 10.932679 5.075906 13.164977 3.406416 11.105821 48 H 9.554962 5.889511 11.091881 3.405840 9.030967 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144739 8.076386 7.523524 8.388893 33 H 5.760556 4.917444 6.853096 6.159275 7.024207 34 H 6.967843 6.392485 8.195940 7.711661 8.523419 35 H 6.165429 4.640036 7.103098 5.822146 6.956042 36 H 7.644273 6.331760 8.697795 7.564959 8.663208 37 H 6.465366 5.532884 7.557281 6.772917 7.691356 38 H 6.941321 5.232773 7.797636 6.318428 7.526716 39 H 8.742542 6.938317 9.626661 8.016561 9.304289 40 H 11.146381 10.215076 12.380331 11.546060 12.563438 41 H 11.163748 9.421689 12.094712 10.501222 11.793720 42 H 9.252993 8.554375 10.402832 9.785230 10.644391 43 H 2.922143 4.302861 4.253106 5.302092 5.281332 44 H 9.922133 8.409837 10.686353 9.294003 10.398768 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348079 3.339766 0.000000 34 H 9.900862 2.572271 1.783362 0.000000 35 H 8.204487 3.061781 4.242454 4.689392 0.000000 36 H 9.946373 2.508470 4.738243 4.531343 1.778360 37 H 9.003866 2.491294 4.902254 4.834512 1.775070 38 H 8.704706 4.038027 2.551193 3.500766 3.436631 39 H 10.460690 4.280403 4.511958 4.671559 3.440653 40 H 13.928092 4.518465 6.127564 4.698529 6.484039 41 H 12.944109 5.765785 6.580100 6.222928 5.499928 42 H 11.950326 4.682616 3.642106 2.538436 6.704341 43 H 6.624266 5.171126 4.619719 5.177145 5.921567 44 H 11.423815 6.866482 4.775617 5.185165 7.119676 45 H 4.588547 6.831621 5.976371 6.978671 6.622302 46 H 4.604824 5.577374 4.406059 5.887807 3.796964 47 H 2.671638 8.955059 7.753300 9.039994 8.118686 48 H 2.672689 8.057879 6.640589 8.249616 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058454 4.609621 2.411440 0.000000 40 H 5.016280 6.225304 5.995517 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217107 6.996835 4.581955 5.353545 4.200160 43 H 6.845619 5.663559 6.590824 8.268688 9.346255 44 H 7.142182 8.295277 3.774002 4.624583 6.596611 45 H 7.947782 6.665684 7.467785 9.247820 11.186741 46 H 5.509410 4.938328 4.305934 5.913601 9.449602 47 H 9.680458 8.464409 8.834293 10.687381 13.290137 48 H 7.817175 7.195463 6.406363 7.993920 11.885762 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426379 7.483058 0.000000 44 H 5.531121 4.165461 9.327004 0.000000 45 H 11.601973 9.282980 2.275967 10.376364 0.000000 46 H 8.397909 7.972706 4.767852 7.614209 4.292868 47 H 13.148666 11.233785 4.712737 11.635833 2.464322 48 H 10.445787 10.201525 6.321602 9.276696 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188116520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2821 2549. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000087 -0.000002985 -0.000001695 2 9 0.000000011 -0.000002312 -0.000001017 3 9 0.000000067 0.000001174 -0.000001159 4 8 -0.000000006 0.000001366 0.000000452 5 7 -0.000000147 -0.000001034 0.000002481 6 7 0.000000091 -0.000000179 -0.000001110 7 7 -0.000000195 0.000000231 0.000003290 8 7 -0.000000285 -0.000001207 0.000004098 9 7 -0.000000026 0.000002623 0.000001236 10 6 -0.000000028 0.000000005 -0.000000122 11 6 0.000000104 -0.000000412 -0.000001716 12 6 -0.000000117 -0.000001323 0.000001045 13 6 0.000000008 0.000000320 -0.000000381 14 6 0.000000196 0.000001005 -0.000002795 15 6 0.000000024 -0.000001049 -0.000001421 16 6 0.000000058 -0.000000850 -0.000000837 17 6 0.000000076 0.000001836 -0.000000190 18 6 0.000000074 -0.000001082 -0.000000880 19 6 0.000000087 -0.000000607 -0.000001059 20 6 0.000000057 0.000002135 -0.000000506 21 6 -0.000000231 -0.000001938 0.000002880 22 6 0.000000009 -0.000002634 -0.000001234 23 6 0.000000080 0.000000898 -0.000000901 24 6 0.000000020 -0.000000299 -0.000000483 25 6 -0.000000271 0.000000130 0.000004244 26 6 -0.000000019 -0.000001080 -0.000000556 27 6 0.000000021 0.000001235 0.000000097 28 6 0.000000018 -0.000000332 -0.000000110 29 6 -0.000000012 0.000002014 0.000000480 30 6 -0.000000030 0.000001210 0.000000432 31 6 0.000000008 0.000001995 0.000000862 32 1 0.000000126 -0.000001354 -0.000002227 33 1 -0.000000110 -0.000001335 0.000001429 34 1 -0.000000062 -0.000002454 0.000000562 35 1 0.000000175 0.000001913 -0.000002296 36 1 0.000000214 0.000001441 -0.000002993 37 1 0.000000262 0.000000655 -0.000003922 38 1 -0.000000059 0.000001472 0.000001544 39 1 0.000000034 0.000002766 0.000000069 40 1 0.000000058 -0.000001562 -0.000001415 41 1 0.000000075 0.000003298 -0.000000367 42 1 -0.000000189 -0.000002995 0.000002375 43 1 0.000000001 -0.000003562 -0.000001171 44 1 -0.000000303 0.000000996 0.000005143 45 1 0.000000027 -0.000002258 -0.000000997 46 1 0.000000019 0.000001851 0.000000116 47 1 0.000000001 -0.000000932 -0.000000189 48 1 0.000000001 0.000003203 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000012 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 82 DE= -3.23D-11 DEPred=-2.70D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00225 0.00286 0.00388 0.00597 0.00711 Eigenvalues --- 0.00876 0.01098 0.01284 0.01465 0.01512 Eigenvalues --- 0.01724 0.01836 0.01933 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02285 0.02322 0.02483 Eigenvalues --- 0.02510 0.02756 0.02807 0.03808 0.04048 Eigenvalues --- 0.04759 0.04904 0.05222 0.05545 0.05651 Eigenvalues --- 0.05714 0.05886 0.06065 0.06718 0.06873 Eigenvalues --- 0.07604 0.08256 0.08288 0.09290 0.12661 Eigenvalues --- 0.14644 0.15597 0.15931 0.15996 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16054 0.16097 0.16180 0.16400 0.17267 Eigenvalues --- 0.17706 0.19604 0.21155 0.22030 0.22282 Eigenvalues --- 0.22630 0.23023 0.23458 0.24064 0.24098 Eigenvalues --- 0.24409 0.24705 0.24931 0.25011 0.25220 Eigenvalues --- 0.25591 0.25902 0.25967 0.26539 0.27711 Eigenvalues --- 0.28636 0.28868 0.29389 0.30335 0.31633 Eigenvalues --- 0.32697 0.33482 0.34061 0.34273 0.34498 Eigenvalues --- 0.34562 0.34578 0.34732 0.34976 0.35246 Eigenvalues --- 0.35470 0.35484 0.35533 0.35590 0.35618 Eigenvalues --- 0.35694 0.35824 0.36001 0.36117 0.36303 Eigenvalues --- 0.37228 0.40175 0.40937 0.42247 0.42599 Eigenvalues --- 0.43062 0.44006 0.44837 0.45931 0.46584 Eigenvalues --- 0.46666 0.46748 0.47451 0.47533 0.47769 Eigenvalues --- 0.48052 0.49614 0.49995 0.50558 0.52649 Eigenvalues --- 0.52907 0.53845 0.55883 0.56905 0.62263 Eigenvalues --- 0.64739 0.67275 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.78119196D-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= 2.25018758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00000 -0.00000 3.02903 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00000 -0.00000 1.05277 D12 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12416 D13 1.96263 -0.00000 0.00000 -0.00001 -0.00001 1.96262 D14 -2.24569 -0.00000 0.00000 -0.00001 -0.00001 -2.24570 D15 -0.17430 -0.00000 0.00000 -0.00001 -0.00001 -0.17431 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 0.00000 0.00000 0.00000 0.00000 -3.01887 D19 0.12804 0.00000 0.00000 0.00000 0.00000 0.12805 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 -0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 -0.00000 0.00000 -0.00000 -0.00000 -2.99362 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00000 -0.00000 -0.82685 D35 1.22360 -0.00000 0.00000 -0.00000 -0.00000 1.22360 D36 1.18434 0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00000 -0.00000 -2.95022 D38 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25912 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91260 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03555 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 -0.00000 0.00000 -0.00000 -0.00000 1.86274 D64 -1.27690 -0.00000 0.00000 -0.00000 -0.00000 -1.27690 D65 -2.26087 -0.00000 0.00000 -0.00000 -0.00000 -2.26087 D66 0.88268 -0.00000 0.00000 -0.00000 -0.00000 0.88268 D67 -0.17235 -0.00000 0.00000 -0.00000 -0.00000 -0.17235 D68 2.97120 -0.00000 0.00000 -0.00000 -0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95272 0.00000 0.00000 0.00001 0.00001 -2.95271 D90 0.18923 0.00000 0.00000 0.00001 0.00001 0.18924 D91 0.19864 0.00000 0.00000 0.00001 0.00001 0.19865 D92 -2.94260 0.00000 0.00000 0.00001 0.00001 -2.94259 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000007 0.000004 NO Predicted change in Energy=-1.117239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571575 2.611219 2 9 0 -3.549523 -0.897117 1.751081 3 9 0 -6.947292 -0.978528 -1.464770 4 8 0 -0.786409 0.288430 -1.238367 5 7 0 -2.180519 2.002260 0.773476 6 7 0 1.563255 -1.046934 0.241370 7 7 0 -1.974237 2.736712 -0.338714 8 7 0 -3.798870 3.473453 0.762245 9 7 0 8.678221 0.816138 -1.719456 10 6 0 -1.504053 -0.188475 -0.127709 11 6 0 -0.870762 -1.550158 0.279586 12 6 0 -1.369832 0.828206 1.031393 13 6 0 -2.977506 -0.400399 -0.488770 14 6 0 -0.778388 -2.495469 -0.920785 15 6 0 0.492171 -1.365272 0.895447 16 6 0 -3.933657 -0.749681 0.462339 17 6 0 -3.426574 -0.254432 -1.801821 18 6 0 2.659912 -0.941224 1.072562 19 6 0 -5.271456 -0.949374 0.170841 20 6 0 -4.760806 -0.446798 -2.148055 21 6 0 -3.278476 2.444677 1.407115 22 6 0 2.403262 -1.186816 2.393782 23 6 0 -5.659417 -0.790783 -1.151144 24 6 0 3.963369 -0.574835 0.487434 25 6 0 -2.968127 3.607882 -0.299697 26 6 0 5.148923 -0.668190 1.227449 27 6 0 4.018631 -0.123074 -0.836908 28 6 0 6.363546 -0.309374 0.665065 29 6 0 5.229478 0.236678 -1.409410 30 6 0 6.405819 0.145871 -0.657926 31 6 0 7.664668 0.517238 -1.246615 32 1 0 -1.528610 -1.982809 1.041211 33 1 0 -0.322140 1.130794 1.103921 34 1 0 -1.694219 0.405388 1.982308 35 1 0 -0.109020 -2.071972 -1.670120 36 1 0 -1.764323 -2.646638 -1.366317 37 1 0 -0.385597 -3.463926 -0.603891 38 1 0 -1.010270 1.228965 -1.350752 39 1 0 -2.700459 0.008080 -2.562259 40 1 0 -5.980414 -1.215596 0.944466 41 1 0 -5.107675 -0.334460 -3.168010 42 1 0 -3.645440 1.993851 2.318732 43 1 0 3.080926 -1.154949 3.233785 44 1 0 -3.090137 4.364756 -1.060841 45 1 0 5.128725 -1.036505 2.247615 46 1 0 3.098629 -0.057472 -1.406002 47 1 0 7.280454 -0.384548 1.238704 48 1 0 5.271305 0.588821 -2.434030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970456 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333120 8.680150 3.081192 4.857630 7 N 5.886855 4.478112 6.308906 2.866076 1.348681 8 N 7.036574 4.487968 5.890017 4.818894 2.187143 9 N 9.348775 12.825662 15.730301 9.491531 11.204189 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567249 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246552 9.936691 4.327768 5.673035 19 C 6.521848 2.337722 2.341901 4.861447 4.316156 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810732 3.370365 5.781546 4.225916 1.342661 22 C 1.716613 5.994384 10.117543 5.053994 5.814349 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625235 11.091284 5.126793 6.668628 25 C 7.005993 4.983847 6.182743 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497964 7.813969 27 C 4.970670 8.035781 11.017145 4.839310 6.748322 28 C 6.078994 9.989685 13.496754 7.423091 8.851918 29 C 6.288889 9.399205 12.237382 6.018541 7.924035 30 C 6.759237 10.295629 13.424636 7.217020 8.900579 31 C 8.193566 11.693787 14.689938 8.454178 10.159418 32 H 2.793052 2.401402 6.053977 3.302403 4.046906 33 H 3.272996 3.866166 7.412156 2.532081 2.078995 34 H 3.201771 2.278626 6.433689 3.348215 2.061011 35 H 4.394176 4.992190 6.928186 2.493345 5.182822 36 H 4.823984 3.995739 5.445682 3.096338 5.134607 37 H 3.898087 4.705830 7.069241 3.826668 5.915917 38 H 5.159411 4.537554 6.335160 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920997 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437262 42 H 5.662996 2.947732 5.835423 4.871906 2.129291 43 H 2.453564 6.799098 11.075771 6.086030 6.610892 44 H 7.964208 5.983748 6.602385 4.685628 3.126261 45 H 4.431681 8.693558 12.633897 6.992591 8.051846 46 H 4.896164 7.407435 10.088227 3.904007 6.071411 47 H 6.783164 10.854199 14.494493 8.465404 9.768485 48 H 7.114329 9.875737 12.356786 6.181889 8.235022 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611742 10.911916 12.996075 0.000000 10 C 3.206486 2.970238 4.412247 10.354787 0.000000 11 C 2.485787 4.469586 5.834676 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417806 1.547634 13 C 4.644311 3.297050 4.152880 11.783486 1.531777 14 C 2.988670 5.398572 6.898111 10.051471 2.545149 15 C 1.294750 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078719 4.235915 12.894630 2.562437 17 C 5.449870 3.632754 4.539842 12.152324 2.550115 18 C 1.380113 6.082290 7.829530 6.863216 4.398396 19 C 6.835771 4.971774 4.698901 14.187451 3.855052 20 C 6.786992 4.601458 4.976298 13.505042 3.841220 21 C 6.082160 2.198692 1.321003 12.465560 3.526719 22 C 2.314747 6.482523 7.927576 7.765672 4.756229 23 C 7.360143 5.165638 5.030547 14.438596 4.321718 24 C 2.458449 6.848651 8.758796 5.388414 5.515467 25 C 6.518703 1.322225 1.354964 12.060140 4.072520 26 C 3.738022 8.048952 9.870796 4.831504 6.806516 27 C 2.836383 6.658906 8.752464 4.834542 5.568418 28 C 4.875070 8.933355 10.844073 3.508624 7.908364 29 C 4.220655 7.700004 9.833812 3.510803 6.867601 30 C 5.067736 8.777225 10.827066 2.596135 7.934670 31 C 6.472092 9.932715 12.007807 1.157675 9.263661 32 H 3.327948 4.937273 5.916308 10.937769 2.141638 33 H 3.006860 2.718381 4.206239 9.438060 2.157383 34 H 3.968783 3.301610 3.915500 11.020857 2.200229 35 H 2.738795 5.326830 7.091061 9.249823 2.805836 36 H 4.026970 5.484568 6.791589 11.007373 2.764861 37 H 3.217816 6.406404 7.851369 10.085447 3.493748 38 H 3.786503 2.055907 4.156775 9.704290 1.936180 39 H 5.210820 3.594020 4.926220 11.438429 2.719753 40 H 7.578241 5.772067 5.174894 15.036623 4.716179 41 H 7.525477 5.220675 5.626729 13.909462 4.717079 42 H 6.379052 3.225955 2.153002 13.021774 3.915758 43 H 3.357013 7.311802 8.652295 7.729780 5.766779 44 H 7.255081 2.101720 2.149503 12.309376 4.911039 45 H 4.091174 8.448570 10.111775 5.636387 7.096130 46 H 2.459724 5.889018 8.046379 5.656262 4.778690 47 H 5.841215 9.893422 11.741490 3.485127 8.892305 48 H 4.856243 7.842299 10.040187 3.488462 7.199221 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823866 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432116 6.006214 5.384727 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541430 7.011359 5.306239 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157347 6.691173 8.309992 6.564058 4.720327 27 C 5.214335 5.781955 7.010281 5.352259 4.120683 28 C 7.350058 7.825178 9.412485 7.635519 5.970012 29 C 6.577113 7.061041 8.282997 6.617993 5.506422 30 C 7.530211 7.986246 9.400735 7.658890 6.298234 31 C 8.913865 9.322457 10.708513 8.970382 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159189 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918866 2.131424 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941351 2.862580 3.749752 6.234457 5.516273 43 H 4.949678 5.347212 7.150619 5.826812 3.494812 44 H 6.458217 4.454669 4.800693 7.240614 7.035141 45 H 6.334889 6.869322 8.579243 6.860125 4.840876 46 H 4.563484 5.166475 6.154538 4.605488 3.714920 47 H 8.289806 8.737344 10.402411 8.606062 6.867345 48 H 7.047265 7.494742 8.532613 6.957121 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394965 4.195759 6.844027 4.125522 4.816343 22 C 6.639135 7.242887 1.368139 7.993694 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743035 1.474997 9.247838 9.114462 25 C 4.527837 4.169415 7.365615 5.127896 4.803182 26 C 9.115113 9.104219 2.508727 10.477585 10.471187 27 C 8.082052 7.508621 2.482249 9.381047 8.882703 28 C 10.308606 10.096286 3.779179 11.663067 11.475354 29 C 9.404222 8.678848 3.761689 10.685201 10.040842 30 C 10.438476 9.906800 4.267105 11.757771 11.281190 31 C 11.791808 11.131908 5.705548 13.095932 12.495373 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631374 5.449172 5.724151 34 H 2.942715 4.213793 4.647522 4.232425 5.214411 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412981 2.945402 5.332019 4.188501 3.798595 37 H 4.592679 4.580767 4.295305 5.549306 5.534434 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325092 4.699110 7.065768 3.989980 5.210854 43 H 7.553114 8.277427 2.212196 8.898661 9.537213 44 H 5.402690 4.690324 8.109741 5.874961 5.208092 45 H 9.241009 9.497510 2.735848 10.605864 10.838473 46 H 7.309097 6.540163 2.667728 8.563892 7.903982 47 H 11.246882 11.131134 4.656919 12.609909 12.508635 48 H 9.742272 8.761499 4.632127 10.968191 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762538 8.816470 0.000000 24 C 7.899847 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226496 8.133900 0.000000 26 C 8.985726 3.027863 11.067653 1.400670 9.300724 27 C 8.054610 3.765410 9.706142 1.400365 7.938729 28 C 10.055049 4.409332 12.168896 2.421337 10.166405 29 C 9.230024 4.947534 10.940311 2.420661 8.932928 30 C 10.165356 5.206672 12.111586 2.792280 9.999236 31 C 11.424084 6.621078 13.388476 4.230740 11.113283 32 H 4.774783 4.233518 4.826066 5.696569 5.926726 33 H 3.249329 3.803008 6.104450 4.653473 3.886818 34 H 2.645641 4.415176 5.193471 5.933278 4.133565 35 H 6.317828 4.859049 5.719938 4.845700 6.504867 36 H 5.992167 5.799844 4.319984 6.366727 6.458006 37 H 6.879279 4.684977 5.937875 5.333980 7.534751 38 H 3.772074 5.613353 5.072849 5.600866 3.255329 39 H 4.693297 7.213743 3.374146 7.351668 4.260212 40 H 4.572977 8.508077 2.162195 9.974882 5.821320 41 H 5.656973 9.384786 2.140186 9.782836 5.324185 42 H 1.081181 6.834404 4.883680 8.236855 3.149607 43 H 7.532332 1.079745 9.785388 2.942394 8.471192 44 H 3.132568 8.540012 5.760984 8.749209 1.080316 45 H 9.138167 2.733515 11.313530 2.160887 9.675647 46 H 7.405528 4.024588 8.792387 2.144887 7.173860 47 H 10.932697 5.075907 13.164979 3.406416 11.105835 48 H 9.554965 5.889510 11.091880 3.405840 9.030966 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523525 8.388892 33 H 5.760567 4.917448 6.853107 6.159280 7.024216 34 H 6.967853 6.392488 8.195950 7.711666 8.523427 35 H 6.165425 4.640037 7.103094 5.822147 6.956040 36 H 7.644268 6.331761 8.697791 7.564960 8.663206 37 H 6.465358 5.532884 7.557273 6.772916 7.691351 38 H 6.941324 5.232771 7.797639 6.318427 7.526718 39 H 8.742541 6.938314 9.626660 8.016559 9.304288 40 H 11.146384 10.215077 12.380334 11.546061 12.563440 41 H 11.163746 9.421687 12.094710 10.501219 11.793718 42 H 9.253009 8.554380 10.402849 9.785237 10.644404 43 H 2.922144 4.302859 4.253106 5.302090 5.281331 44 H 9.922143 8.409836 10.686364 9.294004 10.398775 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348088 3.339765 0.000000 34 H 9.900870 2.572271 1.783362 0.000000 35 H 8.204485 3.061781 4.242456 4.689392 0.000000 36 H 9.946371 2.508469 4.738244 4.531342 1.778360 37 H 9.003861 2.491294 4.902255 4.834512 1.775070 38 H 8.704708 4.038027 2.551192 3.500766 3.436631 39 H 10.460689 4.280405 4.511958 4.671559 3.440652 40 H 13.928095 4.518466 6.127564 4.698529 6.484035 41 H 12.944107 5.765787 6.580100 6.222928 5.499926 42 H 11.950340 4.682612 3.642109 2.538436 6.704337 43 H 6.624265 5.171127 4.619719 5.177147 5.921568 44 H 11.423823 6.866482 4.775616 5.185165 7.119674 45 H 4.588548 6.831618 5.976383 6.978682 6.622296 46 H 4.604824 5.577376 4.406058 5.887808 3.796969 47 H 2.671638 8.955057 7.753313 9.040005 8.118680 48 H 2.672689 8.057880 6.640592 8.249620 6.050725 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058456 4.609622 2.411441 0.000000 40 H 5.016276 6.225301 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217099 6.996830 4.581952 5.353536 4.200151 43 H 6.845619 5.663560 6.590820 8.268686 9.346258 44 H 7.142181 8.295276 3.774001 4.624579 6.596612 45 H 7.947775 6.665673 7.467788 9.247819 11.186744 46 H 5.509415 4.938334 4.305929 5.913599 9.449602 47 H 9.680453 8.464399 8.834297 10.687380 13.290141 48 H 7.817178 7.195464 6.406361 7.993918 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426378 7.483065 0.000000 44 H 5.531117 4.165461 9.327002 0.000000 45 H 11.601972 9.283000 2.275970 10.376377 0.000000 46 H 8.397906 7.972706 4.767850 7.614202 4.292868 47 H 13.148664 11.233806 4.712738 11.635847 2.464323 48 H 10.445784 10.201529 6.321600 9.276694 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188280009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000119 -0.000003014 -0.000001729 2 9 0.000000007 -0.000002303 -0.000001040 3 9 0.000000028 0.000001172 -0.000001169 4 8 -0.000000016 0.000001383 0.000000431 5 7 -0.000000254 -0.000001083 0.000002418 6 7 0.000000104 -0.000000140 -0.000001134 7 7 -0.000000212 0.000000045 0.000003287 8 7 -0.000000221 -0.000001100 0.000004165 9 7 -0.000000052 0.000002637 0.000001260 10 6 -0.000000065 -0.000000009 -0.000000066 11 6 0.000000057 -0.000000368 -0.000001719 12 6 -0.000000114 -0.000001298 0.000001053 13 6 -0.000000085 0.000000296 -0.000000395 14 6 0.000000174 0.000000989 -0.000002806 15 6 -0.000000021 -0.000001074 -0.000001375 16 6 0.000000130 -0.000000821 -0.000000900 17 6 0.000000149 0.000001821 -0.000000107 18 6 0.000000105 -0.000001073 -0.000000773 19 6 0.000000106 -0.000000596 -0.000001048 20 6 0.000000083 0.000002140 -0.000000550 21 6 -0.000000067 -0.000001949 0.000002864 22 6 0.000000011 -0.000002659 -0.000001249 23 6 0.000000074 0.000000897 -0.000000829 24 6 -0.000000016 -0.000000303 -0.000000507 25 6 -0.000000350 0.000000155 0.000004278 26 6 0.000000022 -0.000001042 -0.000000552 27 6 0.000000030 0.000001210 0.000000045 28 6 -0.000000014 -0.000000308 -0.000000059 29 6 -0.000000025 0.000001970 0.000000485 30 6 -0.000000042 0.000001220 0.000000428 31 6 0.000000063 0.000001997 0.000000820 32 1 0.000000144 -0.000001349 -0.000002229 33 1 -0.000000120 -0.000001329 0.000001438 34 1 -0.000000061 -0.000002439 0.000000531 35 1 0.000000188 0.000001919 -0.000002301 36 1 0.000000229 0.000001440 -0.000002987 37 1 0.000000268 0.000000645 -0.000003923 38 1 -0.000000054 0.000001482 0.000001522 39 1 0.000000032 0.000002757 0.000000063 40 1 0.000000055 -0.000001555 -0.000001414 41 1 0.000000061 0.000003294 -0.000000395 42 1 -0.000000193 -0.000002954 0.000002367 43 1 -0.000000006 -0.000003569 -0.000001193 44 1 -0.000000311 0.000000996 0.000005139 45 1 0.000000026 -0.000002231 -0.000000967 46 1 0.000000025 0.000001814 0.000000100 47 1 -0.000000001 -0.000000894 -0.000000172 48 1 0.000000005 0.000003178 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000066 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 83 DE= 1.23D-11 DEPred=-1.12D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00124 0.00303 0.00408 0.00640 0.00736 Eigenvalues --- 0.00902 0.01099 0.01315 0.01464 0.01513 Eigenvalues --- 0.01744 0.01838 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02201 Eigenvalues --- 0.02206 0.02214 0.02228 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02322 0.02490 Eigenvalues --- 0.02512 0.02780 0.02822 0.03819 0.04064 Eigenvalues --- 0.04757 0.04905 0.05219 0.05547 0.05651 Eigenvalues --- 0.05719 0.05889 0.06073 0.06821 0.07025 Eigenvalues --- 0.07627 0.08285 0.08326 0.09298 0.12674 Eigenvalues --- 0.14633 0.15634 0.15933 0.15998 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16053 0.16101 0.16188 0.16432 0.17323 Eigenvalues --- 0.17679 0.19669 0.21166 0.22027 0.22294 Eigenvalues --- 0.22633 0.23092 0.23475 0.24064 0.24111 Eigenvalues --- 0.24394 0.24673 0.24933 0.25007 0.25224 Eigenvalues --- 0.25642 0.25852 0.26038 0.26572 0.27766 Eigenvalues --- 0.28692 0.28940 0.29409 0.30488 0.31633 Eigenvalues --- 0.32745 0.33440 0.34062 0.34313 0.34498 Eigenvalues --- 0.34561 0.34581 0.34729 0.34965 0.35251 Eigenvalues --- 0.35472 0.35486 0.35537 0.35599 0.35616 Eigenvalues --- 0.35697 0.35850 0.35998 0.36146 0.36277 Eigenvalues --- 0.37415 0.40176 0.40940 0.42260 0.42615 Eigenvalues --- 0.43073 0.44042 0.44918 0.45948 0.46650 Eigenvalues --- 0.46731 0.46785 0.47469 0.47539 0.47770 Eigenvalues --- 0.48071 0.49637 0.50398 0.51016 0.52709 Eigenvalues --- 0.52959 0.53836 0.56051 0.56917 0.62318 Eigenvalues --- 0.64505 0.67480 1.29969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.41022538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12394 0.87606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 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1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.129697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571581 2.611216 2 9 0 -3.549522 -0.897116 1.751081 3 9 0 -6.947294 -0.978526 -1.464767 4 8 0 -0.786410 0.288429 -1.238370 5 7 0 -2.180517 2.002259 0.773475 6 7 0 1.563254 -1.046935 0.241369 7 7 0 -1.974237 2.736710 -0.338716 8 7 0 -3.798863 3.473458 0.762251 9 7 0 8.678221 0.816142 -1.719452 10 6 0 -1.504053 -0.188476 -0.127711 11 6 0 -0.870763 -1.550159 0.279583 12 6 0 -1.369830 0.828204 1.031391 13 6 0 -2.977507 -0.400400 -0.488771 14 6 0 -0.778388 -2.495470 -0.920789 15 6 0 0.492170 -1.365274 0.895445 16 6 0 -3.933657 -0.749680 0.462339 17 6 0 -3.426575 -0.254432 -1.801821 18 6 0 2.659911 -0.941226 1.072562 19 6 0 -5.271457 -0.949373 0.170843 20 6 0 -4.760808 -0.446797 -2.148054 21 6 0 -3.278469 2.444680 1.407119 22 6 0 2.403261 -1.186821 2.393780 23 6 0 -5.659419 -0.790781 -1.151142 24 6 0 3.963368 -0.574835 0.487434 25 6 0 -2.968124 3.607884 -0.299695 26 6 0 5.148920 -0.668180 1.227453 27 6 0 4.018631 -0.123083 -0.836910 28 6 0 6.363543 -0.309364 0.665070 29 6 0 5.229478 0.236671 -1.409412 30 6 0 6.405818 0.145873 -0.657924 31 6 0 7.664667 0.517241 -1.246612 32 1 0 -1.528611 -1.982812 1.041207 33 1 0 -0.322138 1.130792 1.103918 34 1 0 -1.694217 0.405386 1.982306 35 1 0 -0.109020 -2.071973 -1.670123 36 1 0 -1.764323 -2.646638 -1.366321 37 1 0 -0.385598 -3.463927 -0.603896 38 1 0 -1.010271 1.228964 -1.350755 39 1 0 -2.700461 0.008079 -2.562260 40 1 0 -5.980414 -1.215594 0.944469 41 1 0 -5.107679 -0.334460 -3.168008 42 1 0 -3.645431 1.993855 2.318738 43 1 0 3.080924 -1.154956 3.233784 44 1 0 -3.090135 4.364758 -1.060838 45 1 0 5.128721 -1.036488 2.247622 46 1 0 3.098631 -0.057488 -1.406008 47 1 0 7.280450 -0.384529 1.238712 48 1 0 5.271307 0.588807 -2.434034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970456 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333119 8.680151 3.081193 4.857628 7 N 5.886857 4.478110 6.308904 2.866076 1.348681 8 N 7.036573 4.487970 5.890025 4.818896 2.187143 9 N 9.348776 12.825659 15.730302 9.491531 11.204184 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567250 2.871540 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168070 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246550 9.936691 4.327769 5.673033 19 C 6.521846 2.337722 2.341901 4.861447 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603381 21 C 5.810731 3.370367 5.781552 4.225918 1.342661 22 C 1.716613 5.994381 10.117542 5.053996 5.814347 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091285 5.126794 6.668625 25 C 7.005993 4.983847 6.182746 4.081638 2.085677 26 C 4.704224 8.717195 12.396078 6.497964 7.813961 27 C 4.970671 8.035780 11.017146 4.839312 6.748323 28 C 6.078994 9.989681 13.496754 7.423091 8.851911 29 C 6.288889 9.399204 12.237383 6.018542 7.924035 30 C 6.759237 10.295626 13.424637 7.217021 8.900574 31 C 8.193567 11.693784 14.689939 8.454178 10.159413 32 H 2.793052 2.401403 6.053976 3.302403 4.046906 33 H 3.272998 3.866165 7.412156 2.532081 2.078995 34 H 3.201771 2.278625 6.433689 3.348215 2.061011 35 H 4.394176 4.992192 6.928188 2.493344 5.182822 36 H 4.823984 3.995742 5.445684 3.096337 5.134607 37 H 3.898086 4.705831 7.069242 3.826668 5.915917 38 H 5.159413 4.537554 6.335160 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344114 3.920998 40 H 6.937538 2.580948 2.606813 5.831341 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437263 42 H 5.662994 2.947736 5.835432 4.871908 2.129291 43 H 2.453564 6.799095 11.075769 6.086033 6.610892 44 H 7.964210 5.983748 6.602387 4.685629 3.126261 45 H 4.431681 8.693554 12.633896 6.992591 8.051836 46 H 4.896165 7.407436 10.088229 3.904011 6.071417 47 H 6.783164 10.854195 14.494493 8.465402 9.768475 48 H 7.114329 9.875737 12.356788 6.181891 8.235025 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911914 12.996068 0.000000 10 C 3.206485 2.970237 4.412249 10.354786 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569771 2.425880 3.601389 10.417802 1.547634 13 C 4.644311 3.297048 4.152885 11.783486 1.531777 14 C 2.988671 5.398571 6.898115 10.051472 2.545149 15 C 1.294750 4.942934 6.468696 8.866098 2.533103 16 C 5.509376 4.078717 4.235919 12.894629 2.562437 17 C 5.449870 3.632754 4.539849 12.152325 2.550115 18 C 1.380113 6.082290 7.829527 6.863216 4.398396 19 C 6.835771 4.971772 4.698907 14.187450 3.855052 20 C 6.786993 4.601457 4.976306 13.505044 3.841220 21 C 6.082157 2.198692 1.321003 12.465553 3.526721 22 C 2.314747 6.482524 7.927573 7.765672 4.756229 23 C 7.360143 5.165637 5.030555 14.438597 4.321718 24 C 2.458449 6.848650 8.758791 5.388414 5.515466 25 C 6.518702 1.322225 1.354964 12.060136 4.072521 26 C 3.738023 8.048946 9.870785 4.831504 6.806514 27 C 2.836383 6.658910 8.752465 4.834542 5.568419 28 C 4.875070 8.933349 10.844062 3.508624 7.908362 29 C 4.220654 7.700006 9.833812 3.510803 6.867602 30 C 5.067736 8.777223 10.827060 2.596135 7.934669 31 C 6.472092 9.932713 12.007800 1.157675 9.263660 32 H 3.327948 4.937272 5.916311 10.937769 2.141638 33 H 3.006857 2.718381 4.206238 9.438055 2.157383 34 H 3.968780 3.301610 3.915499 11.020853 2.200229 35 H 2.738796 5.326829 7.091064 9.249823 2.805836 36 H 4.026970 5.484567 6.791594 11.007373 2.764861 37 H 3.217817 6.406403 7.851372 10.085448 3.493748 38 H 3.786503 2.055907 4.156777 9.704289 1.936180 39 H 5.210821 3.594020 4.926227 11.438431 2.719753 40 H 7.578240 5.772065 5.174899 15.036622 4.716179 41 H 7.525478 5.220674 5.626738 13.909465 4.717079 42 H 6.379049 3.225955 2.153002 13.021765 3.915761 43 H 3.357013 7.311804 8.652292 7.729781 5.766779 44 H 7.255080 2.101720 2.149503 12.309372 4.911040 45 H 4.091175 8.448561 10.111760 5.636387 7.096127 46 H 2.459723 5.889027 8.046387 5.656262 4.778692 47 H 5.841215 9.893414 11.741475 3.485127 8.892302 48 H 4.856242 7.842305 10.040190 3.488462 7.199222 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401294 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820087 2.436296 4.643588 6.140054 21 C 4.798658 2.529242 3.432121 6.006217 5.384726 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175277 6.508503 24 C 4.935917 5.541426 7.011358 5.306239 3.583362 25 C 5.598205 3.471736 4.012751 6.513956 6.175297 26 C 6.157348 6.691166 8.309991 6.564062 4.720327 27 C 5.214334 5.781955 7.010282 5.352257 4.120682 28 C 7.350059 7.825172 9.412484 7.635522 5.970012 29 C 6.577113 7.061041 8.282998 6.617991 5.506422 30 C 7.530211 7.986242 9.400735 7.658891 6.298234 31 C 8.913865 9.322453 10.708513 8.970383 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746040 39 H 3.721824 3.918866 2.131424 3.557604 4.902521 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941353 2.862580 3.749758 6.234461 5.516272 43 H 4.949678 5.347211 7.150619 5.826812 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035142 45 H 6.334891 6.869313 8.579242 6.860131 4.840877 46 H 4.563482 5.166479 6.154540 4.605482 3.714919 47 H 8.289807 8.737336 10.402410 8.606066 6.867346 48 H 7.047263 7.494743 8.532615 6.957117 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394969 4.195764 6.844023 4.125527 4.816350 22 C 6.639133 7.242887 1.368139 7.993693 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527837 4.169418 7.365614 5.127898 4.803185 26 C 9.115111 9.104220 2.508727 10.477583 10.471188 27 C 8.082052 7.508622 2.482249 9.381048 8.882705 28 C 10.308604 10.096286 3.779179 11.663066 11.475354 29 C 9.404222 8.678850 3.761690 10.685202 10.040844 30 C 10.438475 9.906801 4.267105 11.757770 11.281192 31 C 11.791807 11.131909 5.705548 13.095932 12.495375 32 H 2.764046 3.830454 4.316202 3.979249 4.793519 33 H 4.121998 4.472102 3.631371 5.449171 5.724151 34 H 2.942715 4.213793 4.647519 4.232424 5.214411 35 H 4.574243 3.785099 4.058064 5.594653 4.950631 36 H 3.412983 2.945402 5.332019 4.188504 3.798595 37 H 4.592681 4.580767 4.295306 5.549308 5.534434 38 H 3.968441 2.870967 4.904327 5.021764 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325098 4.699117 7.065762 3.989988 5.210862 43 H 7.553112 8.277428 2.212197 8.898659 9.537213 44 H 5.402691 4.690327 8.109740 5.874962 5.208094 45 H 9.241006 9.497510 2.735848 10.605861 10.838473 46 H 7.309098 6.540166 2.667728 8.563894 7.903985 47 H 11.246879 11.131135 4.656919 12.609907 12.508635 48 H 9.742273 8.761501 4.632127 10.968192 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762545 8.816469 0.000000 24 C 7.899841 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226498 8.133897 0.000000 26 C 8.985714 3.027863 11.067653 1.400670 9.300716 27 C 8.054610 3.765411 9.706143 1.400365 7.938732 28 C 10.055038 4.409332 12.168895 2.421337 10.166396 29 C 9.230023 4.947535 10.940313 2.420661 8.932930 30 C 10.165350 5.206672 12.111587 2.792280 9.999232 31 C 11.424077 6.621078 13.388476 4.230740 11.113279 32 H 4.774785 4.233518 4.826065 5.696569 5.926727 33 H 3.249327 3.803008 6.104450 4.653469 3.886818 34 H 2.645641 4.415173 5.193471 5.933274 4.133565 35 H 6.317830 4.859049 5.719941 4.845700 6.504869 36 H 5.992172 5.799844 4.319986 6.366727 6.458008 37 H 6.879282 4.684977 5.937876 5.333981 7.534752 38 H 3.772076 5.613355 5.072848 5.600867 3.255331 39 H 4.693302 7.213744 3.374146 7.351669 4.260216 40 H 4.572981 8.508075 2.162195 9.974881 5.821321 41 H 5.656979 9.384787 2.140186 9.782838 5.324189 42 H 1.081181 6.834398 4.883689 8.236848 3.149607 43 H 7.532328 1.079745 9.785387 2.942395 8.471192 44 H 3.132568 8.540012 5.760986 8.749207 1.080316 45 H 9.138152 2.733514 11.313529 2.160887 9.675635 46 H 7.405533 4.024589 8.792389 2.144887 7.173869 47 H 10.932683 5.075906 13.164978 3.406416 11.105824 48 H 9.554967 5.889511 11.091882 3.405840 9.030972 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144739 8.076386 7.523524 8.388892 33 H 5.760559 4.917448 6.853099 6.159279 7.024211 34 H 6.967845 6.392487 8.195943 7.711665 8.523422 35 H 6.165429 4.640034 7.103097 5.822144 6.956040 36 H 7.644272 6.331759 8.697794 7.564958 8.663207 37 H 6.465364 5.532881 7.557278 6.772914 7.691353 38 H 6.941322 5.232774 7.797637 6.318430 7.526718 39 H 8.742542 6.938317 9.626662 8.016561 9.304290 40 H 11.146382 10.215077 12.380331 11.546061 12.563439 41 H 11.163748 9.421689 12.094712 10.501222 11.793721 42 H 9.252997 8.554379 10.402836 9.785234 10.644396 43 H 2.922143 4.302861 4.253106 5.302092 5.281332 44 H 9.922135 8.409840 10.686356 9.294007 10.398772 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348083 3.339766 0.000000 34 H 9.900865 2.572271 1.783362 0.000000 35 H 8.204486 3.061781 4.242455 4.689392 0.000000 36 H 9.946372 2.508470 4.738244 4.531343 1.778360 37 H 9.003863 2.491294 4.902254 4.834512 1.775070 38 H 8.704708 4.038027 2.551193 3.500766 3.436631 39 H 10.460691 4.280403 4.511958 4.671559 3.440653 40 H 13.928094 4.518465 6.127564 4.698529 6.484038 41 H 12.944109 5.765786 6.580100 6.222928 5.499927 42 H 11.950332 4.682616 3.642107 2.538436 6.704340 43 H 6.624266 5.171126 4.619719 5.177145 5.921567 44 H 11.423820 6.866483 4.775616 5.185165 7.119675 45 H 4.588547 6.831620 5.976372 6.978673 6.622302 46 H 4.604824 5.577374 4.406063 5.887810 3.796963 47 H 2.671638 8.955058 7.753303 9.039997 8.118685 48 H 2.672689 8.057879 6.640593 8.249620 6.050721 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058455 4.609621 2.411441 0.000000 40 H 5.016279 6.225303 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217106 6.996834 4.581954 5.353542 4.200158 43 H 6.845619 5.663559 6.590823 8.268687 9.346255 44 H 7.142182 8.295277 3.774002 4.624583 6.596612 45 H 7.947781 6.665683 7.467785 9.247820 11.186741 46 H 5.509409 4.938326 4.305936 5.913602 9.449603 47 H 9.680457 8.464407 8.834294 10.687381 13.290138 48 H 7.817174 7.195459 6.406365 7.993921 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137068 0.000000 43 H 10.426378 7.483059 0.000000 44 H 5.531121 4.165461 9.327003 0.000000 45 H 11.601973 9.282984 2.275967 10.376365 0.000000 46 H 8.397909 7.972710 4.767852 7.614212 4.292868 47 H 13.148666 11.233790 4.712737 11.635836 2.464322 48 H 10.445787 10.201530 6.321602 9.276701 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187711688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000049 -0.000003012 -0.000001671 2 9 0.000000028 -0.000002322 -0.000000969 3 9 0.000000119 0.000001178 -0.000001144 4 8 -0.000000012 0.000001369 0.000000454 5 7 -0.000000135 -0.000001049 0.000002421 6 7 0.000000051 -0.000000225 -0.000001053 7 7 -0.000000157 0.000000307 0.000003251 8 7 -0.000000296 -0.000001236 0.000004089 9 7 -0.000000019 0.000002621 0.000001231 10 6 0.000000032 0.000000019 -0.000000147 11 6 0.000000120 -0.000000419 -0.000001695 12 6 -0.000000102 -0.000001349 0.000001040 13 6 0.000000079 0.000000349 -0.000000390 14 6 0.000000203 0.000001010 -0.000002803 15 6 0.000000093 -0.000000995 -0.000001488 16 6 0.000000003 -0.000000868 -0.000000796 17 6 0.000000010 0.000001838 -0.000000283 18 6 0.000000033 -0.000001073 -0.000000972 19 6 0.000000038 -0.000000611 -0.000001102 20 6 0.000000054 0.000002128 -0.000000467 21 6 -0.000000307 -0.000001882 0.000002928 22 6 0.000000029 -0.000002616 -0.000001210 23 6 0.000000072 0.000000907 -0.000000933 24 6 0.000000031 -0.000000298 -0.000000470 25 6 -0.000000239 0.000000069 0.000004268 26 6 0.000000002 -0.000001089 -0.000000565 27 6 0.000000019 0.000001258 0.000000083 28 6 0.000000026 -0.000000327 -0.000000169 29 6 0.000000037 0.000002025 0.000000518 30 6 0.000000019 0.000001223 0.000000408 31 6 -0.000000103 0.000001966 0.000000917 32 1 0.000000107 -0.000001360 -0.000002214 33 1 -0.000000113 -0.000001328 0.000001426 34 1 -0.000000078 -0.000002460 0.000000586 35 1 0.000000169 0.000001911 -0.000002286 36 1 0.000000205 0.000001440 -0.000002996 37 1 0.000000258 0.000000659 -0.000003920 38 1 -0.000000065 0.000001478 0.000001542 39 1 0.000000040 0.000002768 0.000000083 40 1 0.000000064 -0.000001562 -0.000001412 41 1 0.000000085 0.000003296 -0.000000348 42 1 -0.000000198 -0.000003006 0.000002386 43 1 0.000000018 -0.000003560 -0.000001146 44 1 -0.000000302 0.000000981 0.000005155 45 1 0.000000026 -0.000002274 -0.000000993 46 1 0.000000021 0.000001860 0.000000126 47 1 -0.000000011 -0.000000946 -0.000000195 48 1 -0.000000007 0.000003210 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001476 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 0.000000030 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 84 DE= 7.23D-11 DEPred=-1.13D-11 R=-6.40D+00 Trust test=-6.40D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00255 0.00289 0.00384 0.00593 0.00713 Eigenvalues --- 0.00877 0.01097 0.01280 0.01464 0.01512 Eigenvalues --- 0.01728 0.01835 0.01934 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02184 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02284 0.02321 0.02481 Eigenvalues --- 0.02510 0.02769 0.02811 0.03808 0.04050 Eigenvalues --- 0.04764 0.04905 0.05222 0.05544 0.05651 Eigenvalues --- 0.05715 0.05889 0.06068 0.06700 0.06866 Eigenvalues --- 0.07612 0.08261 0.08298 0.09293 0.12661 Eigenvalues --- 0.14638 0.15592 0.15930 0.15995 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16014 Eigenvalues --- 0.16056 0.16094 0.16175 0.16405 0.17260 Eigenvalues --- 0.17718 0.19594 0.21156 0.22028 0.22285 Eigenvalues --- 0.22631 0.23019 0.23460 0.24065 0.24116 Eigenvalues --- 0.24418 0.24713 0.24934 0.25013 0.25222 Eigenvalues --- 0.25574 0.25899 0.25979 0.26548 0.27702 Eigenvalues --- 0.28615 0.28879 0.29384 0.30309 0.31626 Eigenvalues --- 0.32679 0.33475 0.34074 0.34317 0.34498 Eigenvalues --- 0.34561 0.34577 0.34744 0.34985 0.35244 Eigenvalues --- 0.35469 0.35484 0.35532 0.35587 0.35621 Eigenvalues --- 0.35695 0.35825 0.36000 0.36115 0.36296 Eigenvalues --- 0.37222 0.40179 0.40939 0.42248 0.42595 Eigenvalues --- 0.43059 0.44021 0.44788 0.45918 0.46643 Eigenvalues --- 0.46681 0.46788 0.47449 0.47531 0.47768 Eigenvalues --- 0.48065 0.49630 0.49926 0.50619 0.52625 Eigenvalues --- 0.52902 0.53852 0.55871 0.56895 0.62220 Eigenvalues --- 0.64658 0.67169 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.88420690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54995596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95272 0.00000 0.00000 0.00003 0.00003 -2.95269 D90 0.18923 0.00000 0.00000 0.00003 0.00003 0.18926 D91 0.19864 0.00000 0.00000 0.00003 0.00003 0.19867 D92 -2.94260 0.00000 0.00000 0.00003 0.00003 -2.94256 D93 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000018 0.000004 NO Predicted change in Energy=-8.600364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571564 2.611225 2 9 0 -3.549525 -0.897119 1.751082 3 9 0 -6.947289 -0.978532 -1.464776 4 8 0 -0.786408 0.288433 -1.238361 5 7 0 -2.180524 2.002263 0.773477 6 7 0 1.563256 -1.046932 0.241373 7 7 0 -1.974235 2.736716 -0.338712 8 7 0 -3.798884 3.473445 0.762230 9 7 0 8.678223 0.816128 -1.719462 10 6 0 -1.504053 -0.188472 -0.127704 11 6 0 -0.870761 -1.550154 0.279593 12 6 0 -1.369835 0.828210 1.031397 13 6 0 -2.977505 -0.400399 -0.488768 14 6 0 -0.778387 -2.495468 -0.920777 15 6 0 0.492172 -1.365266 0.895452 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426571 -0.254431 -1.801820 18 6 0 2.659914 -0.941220 1.072564 19 6 0 -5.271455 -0.949378 0.170838 20 6 0 -4.760802 -0.446798 -2.148056 21 6 0 -3.278490 2.444671 1.407105 22 6 0 2.403265 -1.186806 2.393784 23 6 0 -5.659415 -0.790786 -1.151147 24 6 0 3.963371 -0.574835 0.487433 25 6 0 -2.968132 3.607880 -0.299704 26 6 0 5.148928 -0.668211 1.227441 27 6 0 4.018629 -0.123055 -0.836902 28 6 0 6.363551 -0.309398 0.665055 29 6 0 5.229476 0.236695 -1.409406 30 6 0 6.405821 0.145867 -0.657929 31 6 0 7.664670 0.517231 -1.246620 32 1 0 -1.528608 -1.982805 1.041219 33 1 0 -0.322144 1.130799 1.103927 34 1 0 -1.694224 0.405392 1.982312 35 1 0 -0.109020 -2.071972 -1.670113 36 1 0 -1.764322 -2.646638 -1.366307 37 1 0 -0.385595 -3.463924 -0.603882 38 1 0 -1.010267 1.228968 -1.350747 39 1 0 -2.700455 0.008083 -2.562256 40 1 0 -5.980415 -1.215602 0.944462 41 1 0 -5.107670 -0.334460 -3.168011 42 1 0 -3.645460 1.993843 2.318718 43 1 0 3.080930 -1.154936 3.233787 44 1 0 -3.090139 4.364753 -1.060848 45 1 0 5.128732 -1.036543 2.247601 46 1 0 3.098625 -0.057438 -1.405991 47 1 0 7.280461 -0.384588 1.238688 48 1 0 5.271301 0.588852 -2.434021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970455 3.352057 6.051195 2.988020 0.000000 6 N 2.561595 5.333122 8.680150 3.081190 4.857634 7 N 5.886852 4.478117 6.308911 2.866077 1.348681 8 N 7.036576 4.487965 5.890000 4.818888 2.187143 9 N 9.348775 12.825666 15.730299 9.491531 11.204198 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567248 2.871542 6.372063 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168064 6.375922 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213303 1.352832 3.584427 3.724949 3.277726 17 C 6.213516 3.612655 3.610177 2.753661 3.643824 18 C 2.536444 6.246556 9.936691 4.327766 5.673040 19 C 6.521851 2.337722 2.341901 4.861448 4.316157 20 C 7.363723 4.107707 2.351667 4.142936 4.603378 21 C 5.810735 3.370362 5.781532 4.225912 1.342661 22 C 1.716613 5.994389 10.117545 5.053991 5.814351 23 C 7.468294 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625239 11.091284 5.126792 6.668635 25 C 7.005991 4.983849 6.182739 4.081632 2.085677 26 C 4.704224 8.717206 12.396079 6.497965 7.813986 27 C 4.970670 8.035782 11.017142 4.839305 6.748318 28 C 6.078994 9.989692 13.496754 7.423093 8.851934 29 C 6.288888 9.399206 12.237379 6.018537 7.924033 30 C 6.759236 10.295633 13.424634 7.217020 8.900587 31 C 8.193566 11.693791 14.689936 8.454178 10.159426 32 H 2.793053 2.401401 6.053980 3.302404 4.046906 33 H 3.272993 3.866167 7.412156 2.532081 2.078995 34 H 3.201773 2.278627 6.433688 3.348216 2.061011 35 H 4.394177 4.992187 6.928181 2.493346 5.182822 36 H 4.823985 3.995733 5.445678 3.096341 5.134606 37 H 3.898088 4.705826 7.069239 3.826669 5.915917 38 H 5.159406 4.537556 6.335163 0.973319 2.545547 39 H 6.413114 4.488339 4.495939 2.344114 3.920994 40 H 6.937545 2.580948 2.606813 5.831342 4.982274 41 H 8.317338 5.190557 2.588443 4.773348 5.437259 42 H 5.663002 2.947723 5.835402 4.871901 2.129291 43 H 2.453564 6.799104 11.075774 6.086026 6.610894 44 H 7.964206 5.983751 6.602383 4.685624 3.126261 45 H 4.431681 8.693567 12.633898 6.992594 8.051869 46 H 4.896163 7.407433 10.088223 3.903999 6.071396 47 H 6.783164 10.854208 14.494494 8.465406 9.768506 48 H 7.114328 9.875736 12.356782 6.181884 8.235015 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611743 10.911920 12.996090 0.000000 10 C 3.206487 2.970240 4.412241 10.354789 0.000000 11 C 2.485787 4.469588 5.834671 10.038856 1.555997 12 C 3.569779 2.425880 3.601388 10.417814 1.547634 13 C 4.644311 3.297053 4.152870 11.783487 1.531777 14 C 2.988668 5.398574 6.898103 10.051469 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078725 4.235907 12.894633 2.562437 17 C 5.449869 3.632757 4.539826 12.152322 2.550115 18 C 1.380113 6.082291 7.829537 6.863215 4.398397 19 C 6.835772 4.971780 4.698890 14.187452 3.855052 20 C 6.786991 4.601462 4.976279 13.505039 3.841220 21 C 6.082165 2.198692 1.321003 12.465575 3.526714 22 C 2.314747 6.482521 7.927583 7.765670 4.756229 23 C 7.360143 5.165643 5.030531 14.438595 4.321718 24 C 2.458449 6.848653 8.758806 5.388413 5.515468 25 C 6.518705 1.322224 1.354964 12.060148 4.072518 26 C 3.738021 8.048963 9.870819 4.831503 6.806520 27 C 2.836386 6.658897 8.752460 4.834542 5.568416 28 C 4.875069 8.933367 10.844097 3.508624 7.908368 29 C 4.220656 7.699997 9.833811 3.510803 6.867601 30 C 5.067736 8.777228 10.827079 2.596135 7.934672 31 C 6.472092 9.932719 12.007820 1.157675 9.263663 32 H 3.327948 4.937274 5.916304 10.937769 2.141638 33 H 3.006867 2.718378 4.206241 9.438070 2.157383 34 H 3.968790 3.301610 3.915500 11.020867 2.200229 35 H 2.738794 5.326832 7.091053 9.249822 2.805835 36 H 4.026968 5.484571 6.791578 11.007372 2.764861 37 H 3.217813 6.406405 7.851362 10.085443 3.493748 38 H 3.786501 2.055907 4.156770 9.704289 1.936180 39 H 5.210819 3.594021 4.926204 11.438425 2.719753 40 H 7.578242 5.772073 5.174885 15.036625 4.716180 41 H 7.525475 5.220678 5.626709 13.909457 4.717079 42 H 6.379059 3.225955 2.153002 13.021792 3.915751 43 H 3.357013 7.311798 8.652302 7.729778 5.766779 44 H 7.255081 2.101720 2.149503 12.309381 4.911037 45 H 4.091170 8.448588 10.111807 5.636388 7.096135 46 H 2.459728 5.888997 8.046362 5.656262 4.778685 47 H 5.841213 9.893439 11.741522 3.485127 8.892310 48 H 4.856246 7.842285 10.040177 3.488462 7.199219 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401302 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820086 2.436296 4.643586 6.140054 21 C 4.798653 2.529242 3.432106 6.006207 5.384729 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508504 24 C 4.935917 5.541436 7.011359 5.306237 3.583362 25 C 5.598201 3.471735 4.012746 6.513951 6.175296 26 C 6.157345 6.691187 8.309995 6.564051 4.720326 27 C 5.214337 5.781955 7.010279 5.352265 4.120684 28 C 7.350057 7.825192 9.412488 7.635512 5.970011 29 C 6.577115 7.061042 8.282995 6.617997 5.506423 30 C 7.530211 7.986253 9.400736 7.658889 6.298234 31 C 8.913865 9.322465 10.708514 8.970380 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523910 1.090369 2.728184 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225056 2.442233 2.695899 3.756336 3.746036 39 H 3.721826 3.918865 2.131424 3.557607 4.902520 40 H 5.163578 5.044023 3.425809 5.672589 6.474503 41 H 5.596006 5.740927 3.423491 5.335045 6.995179 42 H 4.941346 2.862580 3.749738 6.234448 5.516276 43 H 4.949679 5.347214 7.150620 5.826813 3.494812 44 H 6.458215 4.454668 4.800691 7.240611 7.035139 45 H 6.334885 6.869340 8.579247 6.860112 4.840873 46 H 4.563488 5.166466 6.154533 4.605501 3.714922 47 H 8.289803 8.737361 10.402415 8.606052 6.867344 48 H 7.047268 7.494739 8.532610 6.957130 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104559 2.427061 0.000000 21 C 3.394956 4.195745 6.844036 4.125510 4.816328 22 C 6.639138 7.242886 1.368139 7.993698 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527836 4.169408 7.365618 5.127895 4.803175 26 C 9.115118 9.104219 2.508727 10.477588 10.471187 27 C 8.082051 7.508617 2.482249 9.381046 8.882700 28 C 10.308610 10.096286 3.779178 11.663070 11.475353 29 C 9.404222 8.678845 3.761689 10.685200 10.040838 30 C 10.438478 9.906798 4.267104 11.757772 11.281188 31 C 11.791810 11.131906 5.705547 13.095933 12.495371 32 H 2.764047 3.830458 4.316202 3.979251 4.793524 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942716 4.213792 4.647530 4.232425 5.214410 35 H 4.574237 3.785095 4.058063 5.594646 4.950626 36 H 3.412975 2.945403 5.332018 4.188495 3.798594 37 H 4.592676 4.580768 4.295303 5.549303 5.534434 38 H 3.968444 2.870969 4.904323 5.021766 4.184544 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325077 4.699093 7.065779 3.989962 5.210834 43 H 7.553117 8.277427 2.212196 8.898665 9.537214 44 H 5.402691 4.690318 8.109742 5.874962 5.208086 45 H 9.241014 9.497511 2.735847 10.605868 10.838472 46 H 7.309094 6.540158 2.667728 8.563889 7.903977 47 H 11.246887 11.131135 4.656919 12.609913 12.508634 48 H 9.742270 8.761494 4.632127 10.968189 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814947 0.000000 23 C 4.762524 8.816472 0.000000 24 C 7.899858 2.538230 9.763687 0.000000 25 C 2.088677 7.687379 5.226492 8.133905 0.000000 26 C 8.985749 3.027864 11.067654 1.400670 9.300741 27 C 8.054610 3.765409 9.706140 1.400365 7.938721 28 C 10.055073 4.409332 12.168896 2.421337 10.166422 29 C 9.230026 4.947533 10.940309 2.420661 8.932922 30 C 10.165370 5.206671 12.111585 2.792280 9.999242 31 C 11.424098 6.621077 13.388474 4.230740 11.113290 32 H 4.774778 4.233518 4.826069 5.696569 5.926724 33 H 3.249332 3.803010 6.104449 4.653482 3.886818 34 H 2.645642 4.415181 5.193471 5.933287 4.133566 35 H 6.317822 4.859049 5.719934 4.845698 6.504864 36 H 5.992158 5.799844 4.319980 6.366725 6.458002 37 H 6.879273 4.684977 5.937874 5.333976 7.534748 38 H 3.772070 5.613348 5.072851 5.600864 3.255326 39 H 4.693284 7.213741 3.374146 7.351665 4.260203 40 H 4.572968 8.508082 2.162195 9.974885 5.821320 41 H 5.656957 9.384786 2.140186 9.782834 5.324176 42 H 1.081181 6.834415 4.883660 8.236869 3.149607 43 H 7.532340 1.079745 9.785391 2.942393 8.471193 44 H 3.132568 8.540011 5.760981 8.749212 1.080316 45 H 9.138198 2.733517 11.313531 2.160887 9.675671 46 H 7.405515 4.024586 8.792383 2.144887 7.173838 47 H 10.932727 5.075908 13.164980 3.406416 11.105859 48 H 9.554959 5.889507 11.091876 3.405840 9.030952 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144742 8.076384 7.523526 8.388892 33 H 5.760583 4.917447 6.853123 6.159282 7.024225 34 H 6.967868 6.392490 8.195965 7.711669 8.523436 35 H 6.165418 4.640044 7.103088 5.822152 6.956039 36 H 7.644261 6.331767 8.697785 7.564964 8.663205 37 H 6.465345 5.532892 7.557262 6.772922 7.691348 38 H 6.941327 5.232762 7.797642 6.318421 7.526717 39 H 8.742539 6.938310 9.626658 8.016554 9.304285 40 H 11.146388 10.215077 12.380338 11.546061 12.563442 41 H 11.163744 9.421683 12.094707 10.501214 11.793714 42 H 9.253035 8.554382 10.402875 9.785242 10.644420 43 H 2.922147 4.302855 4.253107 5.302087 5.281330 44 H 9.922158 8.409826 10.686379 9.293996 10.398779 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348097 3.339763 0.000000 34 H 9.900879 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242459 4.689394 0.000000 36 H 9.946370 2.508469 4.738245 4.531341 1.778360 37 H 9.003858 2.491294 4.902256 4.834513 1.775070 38 H 8.704708 4.038027 2.551190 3.500765 3.436632 39 H 10.460686 4.280408 4.511957 4.671558 3.440651 40 H 13.928097 4.518467 6.127565 4.698529 6.484030 41 H 12.944102 5.765791 6.580099 6.222927 5.499922 42 H 11.950357 4.682605 3.642113 2.538437 6.704329 43 H 6.624263 5.171128 4.619718 5.177152 5.921568 44 H 11.423828 6.866481 4.775616 5.185165 7.119670 45 H 4.588548 6.831614 5.976405 6.978702 6.622284 46 H 4.604824 5.577379 4.406048 5.887802 3.796985 47 H 2.671638 8.955055 7.753333 9.040024 8.118671 48 H 2.672688 8.057883 6.640588 8.249618 6.050735 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058461 4.609625 2.411442 0.000000 40 H 5.016269 6.225298 5.995521 4.955059 0.000000 41 H 4.446378 6.218223 4.747154 2.505785 4.295408 42 H 6.217086 6.996822 4.581948 5.353521 4.200134 43 H 6.845620 5.663560 6.590814 8.268684 9.346264 44 H 7.142178 8.295273 3.773998 4.624571 6.596614 45 H 7.947763 6.665653 7.467794 9.247818 11.186750 46 H 5.509427 4.938351 4.305913 5.913592 9.449600 47 H 9.680443 8.464384 8.834303 10.687379 13.290146 48 H 7.817187 7.195476 6.406351 7.993913 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137040 0.000000 43 H 10.426378 7.483079 0.000000 44 H 5.531109 4.165461 9.327001 0.000000 45 H 11.601970 9.283034 2.275978 10.376400 0.000000 46 H 8.397901 7.972696 4.767845 7.614177 4.292868 47 H 13.148662 11.233839 4.712740 11.635870 2.464323 48 H 10.445779 10.201527 6.321595 9.276676 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189528496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3624 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000013 -0.000002998 -0.000001701 2 9 0.000000030 -0.000002326 -0.000000953 3 9 0.000000115 0.000001177 -0.000001139 4 8 -0.000000015 0.000001331 0.000000443 5 7 -0.000000275 -0.000001162 0.000002328 6 7 -0.000000033 -0.000000169 -0.000000971 7 7 -0.000000243 0.000000139 0.000003144 8 7 -0.000000143 -0.000001081 0.000004170 9 7 -0.000000106 0.000002615 0.000001283 10 6 0.000000090 0.000000010 -0.000000105 11 6 0.000000103 -0.000000379 -0.000001692 12 6 0.000000008 -0.000001350 0.000001075 13 6 0.000000046 0.000000375 -0.000000466 14 6 0.000000186 0.000000967 -0.000002823 15 6 0.000000228 -0.000001028 -0.000001516 16 6 0.000000042 -0.000000845 -0.000000712 17 6 -0.000000028 0.000001830 -0.000000348 18 6 -0.000000028 -0.000001049 -0.000000998 19 6 -0.000000037 -0.000000614 -0.000001156 20 6 0.000000079 0.000002130 -0.000000455 21 6 -0.000000190 -0.000001838 0.000002895 22 6 0.000000089 -0.000002702 -0.000001173 23 6 0.000000099 0.000000924 -0.000000927 24 6 0.000000086 -0.000000298 -0.000000416 25 6 -0.000000343 0.000000072 0.000004373 26 6 0.000000013 -0.000001025 -0.000000578 27 6 -0.000000050 0.000001197 0.000000025 28 6 -0.000000152 -0.000000400 0.000000174 29 6 -0.000000152 0.000001956 0.000000416 30 6 -0.000000075 0.000001216 0.000000423 31 6 0.000000342 0.000002086 0.000000690 32 1 0.000000101 -0.000001342 -0.000002205 33 1 -0.000000095 -0.000001316 0.000001455 34 1 -0.000000111 -0.000002484 0.000000573 35 1 0.000000187 0.000001930 -0.000002294 36 1 0.000000217 0.000001435 -0.000002986 37 1 0.000000263 0.000000667 -0.000003931 38 1 -0.000000098 0.000001497 0.000001553 39 1 0.000000064 0.000002763 0.000000102 40 1 0.000000078 -0.000001561 -0.000001384 41 1 0.000000086 0.000003294 -0.000000349 42 1 -0.000000214 -0.000002967 0.000002360 43 1 0.000000021 -0.000003568 -0.000001156 44 1 -0.000000316 0.000000988 0.000005161 45 1 0.000000035 -0.000002206 -0.000000986 46 1 0.000000041 0.000001805 0.000000098 47 1 0.000000052 -0.000000883 -0.000000157 48 1 0.000000016 0.000003188 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005161 RMS 0.000001474 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 0.000000082 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 85 DE= -3.82D-11 DEPred=-8.60D-12 R= 4.44D+00 Trust test= 4.44D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00123 0.00311 0.00415 0.00632 0.00734 Eigenvalues --- 0.00905 0.01095 0.01317 0.01466 0.01515 Eigenvalues --- 0.01747 0.01839 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02288 0.02321 0.02489 Eigenvalues --- 0.02512 0.02787 0.02833 0.03821 0.04068 Eigenvalues --- 0.04763 0.04906 0.05219 0.05546 0.05650 Eigenvalues --- 0.05721 0.05893 0.06080 0.06837 0.07021 Eigenvalues --- 0.07641 0.08277 0.08341 0.09305 0.12675 Eigenvalues --- 0.14640 0.15637 0.15932 0.15992 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16051 0.16105 0.16205 0.16391 0.17312 Eigenvalues --- 0.17681 0.19687 0.21185 0.22028 0.22297 Eigenvalues --- 0.22635 0.23069 0.23479 0.24059 0.24125 Eigenvalues --- 0.24396 0.24678 0.24935 0.25008 0.25226 Eigenvalues --- 0.25654 0.25839 0.26069 0.26580 0.27773 Eigenvalues --- 0.28702 0.28948 0.29409 0.30488 0.31635 Eigenvalues --- 0.32699 0.33397 0.34082 0.34334 0.34498 Eigenvalues --- 0.34557 0.34578 0.34732 0.34964 0.35249 Eigenvalues --- 0.35474 0.35489 0.35542 0.35590 0.35627 Eigenvalues --- 0.35697 0.35844 0.35995 0.36131 0.36272 Eigenvalues --- 0.37362 0.40199 0.40941 0.42286 0.42621 Eigenvalues --- 0.43073 0.44061 0.44938 0.45937 0.46588 Eigenvalues --- 0.46691 0.46801 0.47462 0.47530 0.47766 Eigenvalues --- 0.48045 0.49688 0.50438 0.50850 0.52670 Eigenvalues --- 0.52919 0.53849 0.56121 0.56921 0.62333 Eigenvalues --- 0.64467 0.67148 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.42684178D-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: 0.26737 0.73263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 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1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 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D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13130 D26 0.01682 0.00000 -0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00000 0.00000 -0.90952 D31 1.23911 0.00000 0.00000 -0.00000 0.00000 1.23911 D32 -2.99363 -0.00000 0.00000 -0.00000 0.00000 -2.99363 D33 -2.97548 0.00000 0.00000 -0.00000 0.00000 -2.97548 D34 -0.82686 0.00000 0.00000 -0.00000 0.00000 -0.82686 D35 1.22359 0.00000 0.00000 -0.00000 0.00000 1.22360 D36 1.18433 0.00000 0.00000 -0.00000 0.00000 1.18433 D37 -2.95023 0.00000 0.00000 -0.00000 0.00000 -2.95023 D38 -0.89978 -0.00000 0.00000 -0.00000 0.00000 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 0.00000 1.29236 D40 -0.78820 0.00000 -0.00000 -0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D43 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0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00171 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=-3.225692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571573 2.611219 2 9 0 -3.549523 -0.897119 1.751081 3 9 0 -6.947291 -0.978529 -1.464773 4 8 0 -0.786409 0.288432 -1.238366 5 7 0 -2.180521 2.002260 0.773477 6 7 0 1.563255 -1.046934 0.241370 7 7 0 -1.974238 2.736713 -0.338713 8 7 0 -3.798871 3.473454 0.762247 9 7 0 8.678222 0.816134 -1.719457 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550157 0.279587 12 6 0 -1.369833 0.828206 1.031394 13 6 0 -2.977506 -0.400399 -0.488770 14 6 0 -0.778387 -2.495468 -0.920785 15 6 0 0.492171 -1.365271 0.895447 16 6 0 -3.933657 -0.749682 0.462338 17 6 0 -3.426573 -0.254431 -1.801821 18 6 0 2.659913 -0.941223 1.072562 19 6 0 -5.271456 -0.949376 0.170839 20 6 0 -4.760805 -0.446797 -2.148056 21 6 0 -3.278477 2.444677 1.407117 22 6 0 2.403262 -1.186814 2.393782 23 6 0 -5.659417 -0.790783 -1.151146 24 6 0 3.963369 -0.574835 0.487433 25 6 0 -2.968128 3.607883 -0.299695 26 6 0 5.148923 -0.668188 1.227450 27 6 0 4.018632 -0.123077 -0.836909 28 6 0 6.363546 -0.309373 0.665065 29 6 0 5.229479 0.236674 -1.409412 30 6 0 6.405820 0.145869 -0.657927 31 6 0 7.664669 0.517235 -1.246617 32 1 0 -1.528610 -1.982809 1.041211 33 1 0 -0.322141 1.130795 1.103923 34 1 0 -1.694221 0.405387 1.982309 35 1 0 -0.109020 -2.071970 -1.670120 36 1 0 -1.764322 -2.646637 -1.366317 37 1 0 -0.385595 -3.463925 -0.603892 38 1 0 -1.010270 1.228967 -1.350751 39 1 0 -2.700458 0.008082 -2.562258 40 1 0 -5.980414 -1.215599 0.944464 41 1 0 -5.107674 -0.334459 -3.168011 42 1 0 -3.645442 1.993850 2.318734 43 1 0 3.080926 -1.154947 3.233785 44 1 0 -3.090138 4.364757 -1.060838 45 1 0 5.128724 -1.036500 2.247616 46 1 0 3.098630 -0.057477 -1.406004 47 1 0 7.280454 -0.384545 1.238705 48 1 0 5.271306 0.588814 -2.434033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970455 3.352055 6.051196 2.988021 0.000000 6 N 2.561594 5.333121 8.680150 3.081192 4.857631 7 N 5.886854 4.478112 6.308906 2.866076 1.348681 8 N 7.036573 4.487969 5.890019 4.818894 2.187143 9 N 9.348776 12.825663 15.730301 9.491532 11.204193 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567248 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673036 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603380 21 C 5.810731 3.370367 5.781547 4.225917 1.342661 22 C 1.716613 5.994385 10.117543 5.053994 5.814349 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625236 11.091284 5.126793 6.668630 25 C 7.005991 4.983848 6.182744 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497964 7.813970 27 C 4.970670 8.035783 11.017145 4.839310 6.748326 28 C 6.078994 9.989686 13.496754 7.423091 8.851920 29 C 6.288889 9.399206 12.237382 6.018542 7.924039 30 C 6.759237 10.295630 13.424636 7.217021 8.900582 31 C 8.193566 11.693788 14.689938 8.454179 10.159421 32 H 2.793052 2.401402 6.053977 3.302403 4.046906 33 H 3.272994 3.866166 7.412156 2.532081 2.078995 34 H 3.201771 2.278626 6.433688 3.348216 2.061011 35 H 4.394177 4.992190 6.928184 2.493345 5.182822 36 H 4.823984 3.995738 5.445681 3.096339 5.134607 37 H 3.898087 4.705829 7.069240 3.826668 5.915917 38 H 5.159409 4.537555 6.335160 0.973319 2.545548 39 H 6.413114 4.488340 4.495939 2.344114 3.920996 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437261 42 H 5.662996 2.947733 5.835424 4.871907 2.129291 43 H 2.453564 6.799099 11.075771 6.086030 6.610892 44 H 7.964207 5.983749 6.602386 4.685628 3.126261 45 H 4.431681 8.693559 12.633897 6.992591 8.051846 46 H 4.896164 7.407437 10.088227 3.904009 6.071416 47 H 6.783164 10.854200 14.494493 8.465403 9.768486 48 H 7.114329 9.875738 12.356786 6.181890 8.235028 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911920 12.996079 0.000000 10 C 3.206486 2.970238 4.412247 10.354788 0.000000 11 C 2.485787 4.469586 5.834676 10.038855 1.555997 12 C 3.569775 2.425880 3.601389 10.417809 1.547634 13 C 4.644311 3.297049 4.152881 11.783487 1.531777 14 C 2.988669 5.398572 6.898112 10.051470 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078719 4.235916 12.894631 2.562437 17 C 5.449870 3.632754 4.539843 12.152324 2.550115 18 C 1.380113 6.082291 7.829531 6.863216 4.398396 19 C 6.835771 4.971774 4.698903 14.187451 3.855052 20 C 6.786992 4.601458 4.976299 13.505042 3.841220 21 C 6.082161 2.198692 1.321003 12.465564 3.526720 22 C 2.314747 6.482522 7.927576 7.765672 4.756228 23 C 7.360143 5.165638 5.030549 14.438596 4.321718 24 C 2.458449 6.848653 8.758798 5.388414 5.515467 25 C 6.518704 1.322225 1.354964 12.060144 4.072520 26 C 3.738022 8.048952 9.870796 4.831504 6.806516 27 C 2.836383 6.658910 8.752468 4.834542 5.568419 28 C 4.875070 8.933356 10.844074 3.508624 7.908364 29 C 4.220655 7.700008 9.833816 3.510803 6.867603 30 C 5.067736 8.777228 10.827069 2.596135 7.934671 31 C 6.472092 9.932718 12.007810 1.157675 9.263662 32 H 3.327948 4.937272 5.916309 10.937769 2.141638 33 H 3.006862 2.718381 4.206239 9.438063 2.157383 34 H 3.968785 3.301610 3.915499 11.020861 2.200229 35 H 2.738795 5.326830 7.091061 9.249822 2.805835 36 H 4.026969 5.484568 6.791589 11.007372 2.764861 37 H 3.217815 6.406404 7.851370 10.085444 3.493748 38 H 3.786503 2.055907 4.156775 9.704291 1.936180 39 H 5.210820 3.594019 4.926220 11.438428 2.719753 40 H 7.578241 5.772067 5.174896 15.036624 4.716180 41 H 7.525477 5.220674 5.626730 13.909461 4.717079 42 H 6.379054 3.225955 2.153002 13.021778 3.915758 43 H 3.357013 7.311801 8.652294 7.729780 5.766779 44 H 7.255082 2.101720 2.149503 12.309380 4.911040 45 H 4.091174 8.448568 10.111774 5.636387 7.096129 46 H 2.459724 5.889023 8.046385 5.656262 4.778692 47 H 5.841215 9.893423 11.741490 3.485127 8.892305 48 H 4.856243 7.842305 10.040193 3.488462 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401298 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432117 6.006214 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541431 7.011359 5.306238 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157347 6.691174 8.309992 6.564059 4.720327 27 C 5.214335 5.781959 7.010282 5.352257 4.120683 28 C 7.350058 7.825180 9.412486 7.635518 5.970012 29 C 6.577113 7.061045 8.282997 6.617991 5.506422 30 C 7.530211 7.986248 9.400736 7.658889 6.298234 31 C 8.913865 9.322460 10.708514 8.970381 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131424 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941351 2.862580 3.749753 6.234458 5.516274 43 H 4.949678 5.347212 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035141 45 H 6.334889 6.869321 8.579243 6.860125 4.840876 46 H 4.563484 5.166479 6.154539 4.605485 3.714920 47 H 8.289806 8.737345 10.402411 8.606062 6.867345 48 H 7.047264 7.494746 8.532614 6.957119 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394966 4.195759 6.844028 4.125523 4.816344 22 C 6.639135 7.242887 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114462 25 C 4.527837 4.169415 7.365616 5.127897 4.803182 26 C 9.115114 9.104219 2.508727 10.477585 10.471187 27 C 8.082053 7.508621 2.482249 9.381048 8.882703 28 C 10.308607 10.096286 3.779179 11.663067 11.475353 29 C 9.404223 8.678848 3.761689 10.685202 10.040841 30 C 10.438476 9.906800 4.267105 11.757771 11.281190 31 C 11.791809 11.131907 5.705548 13.095933 12.495373 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631375 5.449172 5.724151 34 H 2.942715 4.213792 4.647524 4.232424 5.214410 35 H 4.574240 3.785097 4.058064 5.594649 4.950628 36 H 3.412980 2.945402 5.332019 4.188500 3.798595 37 H 4.592679 4.580768 4.295304 5.549306 5.534434 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325093 4.699111 7.065769 3.989982 5.210855 43 H 7.553114 8.277427 2.212197 8.898662 9.537213 44 H 5.402691 4.690324 8.109741 5.874962 5.208092 45 H 9.241009 9.497510 2.735848 10.605864 10.838472 46 H 7.309098 6.540163 2.667728 8.563893 7.903982 47 H 11.246882 11.131134 4.656919 12.609909 12.508634 48 H 9.742273 8.761499 4.632127 10.968192 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762539 8.816470 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687377 5.226497 8.133902 0.000000 26 C 8.985726 3.027863 11.067653 1.400670 9.300724 27 C 8.054614 3.765411 9.706142 1.400365 7.938733 28 C 10.055051 4.409332 12.168895 2.421337 10.166406 29 C 9.230028 4.947534 10.940311 2.420661 8.932932 30 C 10.165359 5.206672 12.111586 2.792280 9.999238 31 C 11.424088 6.621078 13.388476 4.230740 11.113286 32 H 4.774783 4.233518 4.826067 5.696569 5.926726 33 H 3.249328 3.803008 6.104450 4.653475 3.886818 34 H 2.645641 4.415177 5.193471 5.933280 4.133565 35 H 6.317828 4.859049 5.719937 4.845699 6.504867 36 H 5.992168 5.799844 4.319983 6.366726 6.458007 37 H 6.879280 4.684977 5.937875 5.333978 7.534751 38 H 3.772075 5.613352 5.072849 5.600867 3.255329 39 H 4.693297 7.213742 3.374146 7.351667 4.260212 40 H 4.572978 8.508078 2.162195 9.974883 5.821321 41 H 5.656973 9.384786 2.140186 9.782836 5.324185 42 H 1.081181 6.834404 4.883681 8.236857 3.149607 43 H 7.532331 1.079745 9.785388 2.942394 8.471192 44 H 3.132568 8.540011 5.760985 8.749210 1.080316 45 H 9.138166 2.733514 11.313530 2.160887 9.675645 46 H 7.405533 4.024588 8.792387 2.144887 7.173865 47 H 10.932698 5.075907 13.164978 3.406416 11.105835 48 H 9.554970 5.889510 11.091880 3.405840 9.030972 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523524 8.388892 33 H 5.760568 4.917452 6.853109 6.159285 7.024219 34 H 6.967854 6.392492 8.195952 7.711670 8.523430 35 H 6.165426 4.640035 7.103094 5.822145 6.956039 36 H 7.644269 6.331760 8.697791 7.564958 8.663205 37 H 6.465357 5.532881 7.557272 6.772913 7.691349 38 H 6.941323 5.232773 7.797639 6.318430 7.526719 39 H 8.742540 6.938314 9.626660 8.016559 9.304287 40 H 11.146384 10.215078 12.380334 11.546061 12.563441 41 H 11.163746 9.421686 12.094710 10.501219 11.793718 42 H 9.253010 8.554384 10.402850 9.785241 10.644407 43 H 2.922144 4.302859 4.253106 5.302091 5.281332 44 H 9.922143 8.409840 10.686364 9.294009 10.398777 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348091 3.339765 0.000000 34 H 9.900873 2.572270 1.783362 0.000000 35 H 8.204485 3.061781 4.242457 4.689392 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778360 37 H 9.003859 2.491294 4.902255 4.834512 1.775070 38 H 8.704710 4.038027 2.551192 3.500766 3.436631 39 H 10.460689 4.280405 4.511958 4.671558 3.440652 40 H 13.928095 4.518466 6.127564 4.698529 6.484034 41 H 12.944106 5.765788 6.580099 6.222928 5.499924 42 H 11.950344 4.682613 3.642109 2.538436 6.704337 43 H 6.624265 5.171127 4.619718 5.177148 5.921568 44 H 11.423827 6.866482 4.775616 5.185165 7.119673 45 H 4.588548 6.831619 5.976382 6.978683 6.622297 46 H 4.604824 5.577375 4.406064 5.887812 3.796967 47 H 2.671638 8.955057 7.753313 9.040007 8.118681 48 H 2.672689 8.057880 6.640597 8.249624 6.050723 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016275 6.225301 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217100 6.996831 4.581953 5.353536 4.200152 43 H 6.845619 5.663560 6.590819 8.268685 9.346259 44 H 7.142181 8.295276 3.774001 4.624579 6.596613 45 H 7.947776 6.665674 7.467787 9.247819 11.186744 46 H 5.509413 4.938329 4.305932 5.913598 9.449603 47 H 9.680453 8.464399 8.834297 10.687379 13.290141 48 H 7.817176 7.195460 6.406364 7.993918 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426378 7.483065 0.000000 44 H 5.531117 4.165461 9.327001 0.000000 45 H 11.601971 9.282999 2.275969 10.376375 0.000000 46 H 8.397905 7.972711 4.767850 7.614207 4.292868 47 H 13.148664 11.233807 4.712738 11.635847 2.464323 48 H 10.445783 10.201535 6.321600 9.276700 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187507504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000059 -0.000003006 -0.000001684 2 9 0.000000008 -0.000002313 -0.000001027 3 9 0.000000058 0.000001172 -0.000001162 4 8 -0.000000018 0.000001378 0.000000442 5 7 -0.000000140 -0.000001082 0.000002398 6 7 0.000000141 -0.000000181 -0.000001057 7 7 -0.000000216 0.000000197 0.000003367 8 7 -0.000000321 -0.000001135 0.000004068 9 7 -0.000000016 0.000002626 0.000001232 10 6 -0.000000027 0.000000005 -0.000000088 11 6 0.000000073 -0.000000398 -0.000001708 12 6 -0.000000104 -0.000001294 0.000001067 13 6 -0.000000023 0.000000309 -0.000000396 14 6 0.000000185 0.000000995 -0.000002801 15 6 0.000000022 -0.000001044 -0.000001442 16 6 0.000000069 -0.000000843 -0.000000861 17 6 0.000000098 0.000001831 -0.000000168 18 6 0.000000061 -0.000001077 -0.000000898 19 6 0.000000100 -0.000000604 -0.000001066 20 6 0.000000060 0.000002136 -0.000000511 21 6 -0.000000131 -0.000001960 0.000002884 22 6 0.000000051 -0.000002621 -0.000001267 23 6 0.000000079 0.000000899 -0.000000868 24 6 -0.000000022 -0.000000296 -0.000000503 25 6 -0.000000277 0.000000117 0.000004253 26 6 -0.000000013 -0.000001073 -0.000000568 27 6 0.000000032 0.000001236 0.000000097 28 6 0.000000031 -0.000000318 -0.000000134 29 6 -0.000000008 0.000002000 0.000000516 30 6 -0.000000007 0.000001221 0.000000411 31 6 -0.000000056 0.000001979 0.000000892 32 1 0.000000133 -0.000001348 -0.000002230 33 1 -0.000000127 -0.000001332 0.000001437 34 1 -0.000000066 -0.000002448 0.000000544 35 1 0.000000182 0.000001918 -0.000002300 36 1 0.000000219 0.000001441 -0.000002991 37 1 0.000000264 0.000000648 -0.000003923 38 1 -0.000000055 0.000001473 0.000001530 39 1 0.000000038 0.000002765 0.000000073 40 1 0.000000061 -0.000001561 -0.000001414 41 1 0.000000069 0.000003299 -0.000000382 42 1 -0.000000211 -0.000002993 0.000002384 43 1 0.000000000 -0.000003564 -0.000001170 44 1 -0.000000313 0.000000996 0.000005148 45 1 0.000000031 -0.000002268 -0.000000975 46 1 0.000000035 0.000001851 0.000000120 47 1 -0.000000005 -0.000000935 -0.000000187 48 1 -0.000000002 0.000003205 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 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 86 DE= -4.91D-11 DEPred=-3.23D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00232 0.00288 0.00386 0.00597 0.00717 Eigenvalues --- 0.00878 0.01093 0.01287 0.01466 0.01512 Eigenvalues --- 0.01726 0.01834 0.01934 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02228 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02284 0.02319 0.02482 Eigenvalues --- 0.02510 0.02775 0.02813 0.03815 0.04052 Eigenvalues --- 0.04761 0.04905 0.05223 0.05545 0.05651 Eigenvalues --- 0.05716 0.05892 0.06072 0.06727 0.06887 Eigenvalues --- 0.07618 0.08248 0.08288 0.09289 0.12665 Eigenvalues --- 0.14639 0.15597 0.15931 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16053 0.16097 0.16177 0.16405 0.17271 Eigenvalues --- 0.17715 0.19610 0.21154 0.22030 0.22283 Eigenvalues --- 0.22630 0.23018 0.23455 0.24062 0.24105 Eigenvalues --- 0.24423 0.24709 0.24933 0.25012 0.25221 Eigenvalues --- 0.25591 0.25899 0.25992 0.26552 0.27719 Eigenvalues --- 0.28633 0.28853 0.29386 0.30326 0.31632 Eigenvalues --- 0.32669 0.33446 0.34064 0.34318 0.34498 Eigenvalues --- 0.34564 0.34577 0.34744 0.34976 0.35246 Eigenvalues --- 0.35470 0.35484 0.35537 0.35589 0.35621 Eigenvalues --- 0.35695 0.35827 0.35999 0.36120 0.36292 Eigenvalues --- 0.37232 0.40216 0.40947 0.42271 0.42606 Eigenvalues --- 0.43058 0.44022 0.44838 0.45932 0.46561 Eigenvalues --- 0.46670 0.46758 0.47455 0.47536 0.47778 Eigenvalues --- 0.48055 0.49614 0.49984 0.50557 0.52657 Eigenvalues --- 0.52918 0.53841 0.55890 0.56908 0.62239 Eigenvalues --- 0.64679 0.67269 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.83439179D-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= 2.32062635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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-0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000003 0.000004 YES Predicted change in Energy=-3.841995D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571570 2.611221 2 9 0 -3.549524 -0.897119 1.751081 3 9 0 -6.947291 -0.978531 -1.464773 4 8 0 -0.786409 0.288433 -1.238364 5 7 0 -2.180522 2.002261 0.773477 6 7 0 1.563256 -1.046933 0.241371 7 7 0 -1.974238 2.736714 -0.338712 8 7 0 -3.798876 3.473451 0.762243 9 7 0 8.678224 0.816130 -1.719459 10 6 0 -1.504053 -0.188473 -0.127707 11 6 0 -0.870762 -1.550156 0.279588 12 6 0 -1.369834 0.828207 1.031395 13 6 0 -2.977506 -0.400399 -0.488769 14 6 0 -0.778386 -2.495467 -0.920784 15 6 0 0.492172 -1.365269 0.895448 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426573 -0.254430 -1.801820 18 6 0 2.659913 -0.941222 1.072563 19 6 0 -5.271456 -0.949377 0.170839 20 6 0 -4.760805 -0.446797 -2.148056 21 6 0 -3.278482 2.444675 1.407113 22 6 0 2.403263 -1.186811 2.393782 23 6 0 -5.659416 -0.790785 -1.151146 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968130 3.607882 -0.299697 26 6 0 5.148924 -0.668194 1.227447 27 6 0 4.018632 -0.123072 -0.836908 28 6 0 6.363548 -0.309380 0.665063 29 6 0 5.229479 0.236678 -1.409410 30 6 0 6.405821 0.145868 -0.657928 31 6 0 7.664670 0.517232 -1.246618 32 1 0 -1.528609 -1.982808 1.041213 33 1 0 -0.322143 1.130796 1.103924 34 1 0 -1.694222 0.405388 1.982310 35 1 0 -0.109019 -2.071969 -1.670119 36 1 0 -1.764322 -2.646637 -1.366315 37 1 0 -0.385594 -3.463923 -0.603890 38 1 0 -1.010270 1.228968 -1.350749 39 1 0 -2.700458 0.008083 -2.562257 40 1 0 -5.980414 -1.215601 0.944464 41 1 0 -5.107674 -0.334459 -3.168010 42 1 0 -3.645448 1.993848 2.318729 43 1 0 3.080927 -1.154943 3.233785 44 1 0 -3.090139 4.364756 -1.060840 45 1 0 5.128726 -1.036510 2.247613 46 1 0 3.098629 -0.057468 -1.406001 47 1 0 7.280456 -0.384556 1.238701 48 1 0 5.271306 0.588823 -2.434030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970454 3.352056 6.051196 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081192 4.857633 7 N 5.886853 4.478114 6.308908 2.866076 1.348681 8 N 7.036573 4.487969 5.890014 4.818892 2.187143 9 N 9.348775 12.825665 15.730301 9.491533 11.204196 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567248 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246554 9.936691 4.327768 5.673038 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810732 3.370366 5.781542 4.225915 1.342661 22 C 1.716613 5.994386 10.117544 5.053993 5.814349 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625237 11.091285 5.126794 6.668632 25 C 7.005991 4.983849 6.182743 4.081635 2.085677 26 C 4.704224 8.717201 12.396079 6.497965 7.813975 27 C 4.970670 8.035783 11.017145 4.839310 6.748325 28 C 6.078994 9.989688 13.496755 7.423093 8.851925 29 C 6.288889 9.399207 12.237382 6.018542 7.924039 30 C 6.759237 10.295631 13.424636 7.217022 8.900584 31 C 8.193566 11.693790 14.689938 8.454180 10.159424 32 H 2.793053 2.401401 6.053978 3.302403 4.046906 33 H 3.272993 3.866166 7.412156 2.532081 2.078995 34 H 3.201771 2.278626 6.433688 3.348216 2.061011 35 H 4.394177 4.992189 6.928184 2.493345 5.182821 36 H 4.823985 3.995737 5.445681 3.096340 5.134607 37 H 3.898088 4.705829 7.069240 3.826668 5.915917 38 H 5.159408 4.537555 6.335161 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920996 40 H 6.937542 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662997 2.947731 5.835417 4.871905 2.129291 43 H 2.453564 6.799100 11.075772 6.086029 6.610892 44 H 7.964206 5.983750 6.602386 4.685627 3.126261 45 H 4.431681 8.693561 12.633897 6.992592 8.051852 46 H 4.896164 7.407437 10.088227 3.904008 6.071413 47 H 6.783164 10.854202 14.494494 8.465405 9.768492 48 H 7.114329 9.875739 12.356786 6.181890 8.235026 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911922 12.996084 0.000000 10 C 3.206487 2.970239 4.412245 10.354789 0.000000 11 C 2.485787 4.469587 5.834675 10.038855 1.555997 12 C 3.569777 2.425880 3.601389 10.417812 1.547634 13 C 4.644312 3.297051 4.152878 11.783488 1.531777 14 C 2.988669 5.398572 6.898110 10.051469 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078721 4.235914 12.894632 2.562437 17 C 5.449870 3.632755 4.539838 12.152324 2.550115 18 C 1.380113 6.082291 7.829533 6.863216 4.398397 19 C 6.835772 4.971776 4.698900 14.187452 3.855052 20 C 6.786992 4.601459 4.976293 13.505042 3.841220 21 C 6.082163 2.198692 1.321003 12.465569 3.526718 22 C 2.314747 6.482522 7.927578 7.765671 4.756228 23 C 7.360143 5.165640 5.030544 14.438597 4.321718 24 C 2.458449 6.848654 8.758801 5.388414 5.515468 25 C 6.518705 1.322225 1.354964 12.060147 4.072520 26 C 3.738022 8.048956 9.870803 4.831504 6.806518 27 C 2.836384 6.658908 8.752467 4.834542 5.568419 28 C 4.875070 8.933360 10.844082 3.508624 7.908366 29 C 4.220655 7.700007 9.833817 3.510803 6.867603 30 C 5.067736 8.777230 10.827074 2.596135 7.934672 31 C 6.472092 9.932720 12.007815 1.157675 9.263664 32 H 3.327948 4.937273 5.916308 10.937769 2.141638 33 H 3.006864 2.718380 4.206239 9.438067 2.157383 34 H 3.968787 3.301610 3.915500 11.020864 2.200229 35 H 2.738795 5.326830 7.091058 9.249821 2.805835 36 H 4.026969 5.484569 6.791586 11.007371 2.764861 37 H 3.217814 6.406404 7.851368 10.085442 3.493748 38 H 3.786503 2.055907 4.156773 9.704292 1.936180 39 H 5.210820 3.594020 4.926215 11.438429 2.719753 40 H 7.578242 5.772069 5.174894 15.036625 4.716179 41 H 7.525477 5.220676 5.626724 13.909461 4.717079 42 H 6.379056 3.225955 2.153002 13.021784 3.915756 43 H 3.357013 7.311800 8.652297 7.729779 5.766779 44 H 7.255082 2.101720 2.149503 12.309382 4.911039 45 H 4.091173 8.448574 10.111783 5.636387 7.096131 46 H 2.459725 5.889018 8.046381 5.656262 4.778691 47 H 5.841214 9.893428 11.741500 3.485127 8.892307 48 H 4.856244 7.842302 10.040191 3.488462 7.199223 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798656 2.529242 3.432114 6.006212 5.384728 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541434 7.011359 5.306237 3.583362 25 C 5.598203 3.471736 4.012749 6.513954 6.175297 26 C 6.157346 6.691178 8.309993 6.564056 4.720327 27 C 5.214336 5.781959 7.010282 5.352259 4.120683 28 C 7.350058 7.825184 9.412487 7.635516 5.970012 29 C 6.577114 7.061046 8.282998 6.617992 5.506422 30 C 7.530211 7.986251 9.400736 7.658888 6.298234 31 C 8.913865 9.322462 10.708515 8.970380 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672592 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941350 2.862580 3.749748 6.234455 5.516275 43 H 4.949679 5.347212 7.150620 5.826813 3.494812 44 H 6.458217 4.454669 4.800694 7.240613 7.035141 45 H 6.334888 6.869326 8.579244 6.860122 4.840875 46 H 4.563485 5.166477 6.154538 4.605489 3.714921 47 H 8.289805 8.737350 10.402413 8.606059 6.867345 48 H 7.047265 7.494746 8.532614 6.957121 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394963 4.195755 6.844031 4.125520 4.816339 22 C 6.639135 7.242887 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247839 9.114462 25 C 4.527838 4.169413 7.365617 5.127897 4.803180 26 C 9.115115 9.104220 2.508727 10.477586 10.471187 27 C 8.082053 7.508621 2.482249 9.381048 8.882703 28 C 10.308608 10.096286 3.779178 11.663068 11.475354 29 C 9.404223 8.678848 3.761689 10.685202 10.040842 30 C 10.438477 9.906800 4.267105 11.757772 11.281190 31 C 11.791810 11.131908 5.705547 13.095933 12.495373 32 H 2.764046 3.830456 4.316202 3.979250 4.793522 33 H 4.121999 4.472102 3.631377 5.449172 5.724150 34 H 2.942715 4.213792 4.647526 4.232424 5.214410 35 H 4.574240 3.785096 4.058063 5.594648 4.950628 36 H 3.412979 2.945403 5.332018 4.188499 3.798595 37 H 4.592679 4.580768 4.295303 5.549306 5.534435 38 H 3.968443 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325088 4.699105 7.065773 3.989976 5.210848 43 H 7.553115 8.277427 2.212196 8.898662 9.537213 44 H 5.402692 4.690323 8.109742 5.874963 5.208091 45 H 9.241010 9.497510 2.735847 10.605865 10.838473 46 H 7.309098 6.540163 2.667728 8.563893 7.903982 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742273 8.761499 4.632127 10.968192 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762535 8.816471 0.000000 24 C 7.899852 2.538231 9.763687 0.000000 25 C 2.088677 7.687378 5.226496 8.133903 0.000000 26 C 8.985733 3.027863 11.067654 1.400670 9.300729 27 C 8.054615 3.765410 9.706142 1.400365 7.938731 28 C 10.055058 4.409332 12.168896 2.421337 10.166411 29 C 9.230029 4.947534 10.940312 2.420661 8.932932 30 C 10.165364 5.206672 12.111586 2.792280 9.999241 31 C 11.424092 6.621078 13.388476 4.230740 11.113289 32 H 4.774782 4.233518 4.826067 5.696569 5.926726 33 H 3.249329 3.803009 6.104450 4.653478 3.886818 34 H 2.645641 4.415178 5.193471 5.933283 4.133565 35 H 6.317826 4.859050 5.719936 4.845699 6.504866 36 H 5.992165 5.799844 4.319983 6.366726 6.458006 37 H 6.879278 4.684977 5.937875 5.333977 7.534750 38 H 3.772073 5.613351 5.072850 5.600867 3.255328 39 H 4.693293 7.213742 3.374146 7.351667 4.260209 40 H 4.572976 8.508079 2.162195 9.974884 5.821322 41 H 5.656968 9.384786 2.140186 9.782836 5.324183 42 H 1.081181 6.834408 4.883675 8.236861 3.149607 43 H 7.532334 1.079745 9.785389 2.942394 8.471192 44 H 3.132568 8.540011 5.760985 8.749211 1.080316 45 H 9.138175 2.733515 11.313530 2.160887 9.675652 46 H 7.405530 4.024588 8.792387 2.144887 7.173860 47 H 10.932706 5.075907 13.164979 3.406416 11.105843 48 H 9.554969 5.889509 11.091880 3.405840 9.030969 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523525 8.388892 33 H 5.760572 4.917452 6.853113 6.159286 7.024222 34 H 6.967858 6.392493 8.195956 7.711671 8.523433 35 H 6.165424 4.640037 7.103093 5.822146 6.956038 36 H 7.644266 6.331761 8.697789 7.564959 8.663205 37 H 6.465353 5.532882 7.557268 6.772913 7.691347 38 H 6.941325 5.232771 7.797641 6.318429 7.526719 39 H 8.742541 6.938314 9.626660 8.016559 9.304288 40 H 11.146385 10.215078 12.380335 11.546062 12.563442 41 H 11.163746 9.421686 12.094710 10.501219 11.793718 42 H 9.253018 8.554385 10.402858 9.785243 10.644412 43 H 2.922145 4.302858 4.253106 5.302090 5.281331 44 H 9.922147 8.409838 10.686369 9.294007 10.398779 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348094 3.339764 0.000000 34 H 9.900876 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242457 4.689393 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778360 37 H 9.003857 2.491295 4.902255 4.834513 1.775070 38 H 8.704711 4.038027 2.551192 3.500765 3.436631 39 H 10.460689 4.280406 4.511957 4.671558 3.440651 40 H 13.928096 4.518466 6.127564 4.698529 6.484033 41 H 12.944106 5.765789 6.580099 6.222927 5.499924 42 H 11.950349 4.682611 3.642110 2.538437 6.704334 43 H 6.624264 5.171127 4.619718 5.177149 5.921568 44 H 11.423829 6.866482 4.775616 5.185165 7.119672 45 H 4.588548 6.831617 5.976388 6.978688 6.622294 46 H 4.604824 5.577376 4.406062 5.887811 3.796970 47 H 2.671638 8.955056 7.753319 9.040012 8.118678 48 H 2.672689 8.057881 6.640597 8.249624 6.050725 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792833 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016273 6.225300 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217096 6.996829 4.581951 5.353531 4.200147 43 H 6.845619 5.663560 6.590818 8.268685 9.346260 44 H 7.142181 8.295275 3.774000 4.624576 6.596615 45 H 7.947773 6.665668 7.467789 9.247819 11.186746 46 H 5.509416 4.938333 4.305929 5.913598 9.449603 47 H 9.680450 8.464394 8.834299 10.687380 13.290142 48 H 7.817178 7.195462 6.406362 7.993918 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137054 0.000000 43 H 10.426378 7.483069 0.000000 44 H 5.531115 4.165461 9.327001 0.000000 45 H 11.601971 9.283009 2.275971 10.376381 0.000000 46 H 8.397905 7.972709 4.767849 7.614201 4.292868 47 H 13.148664 11.233817 4.712738 11.635854 2.464323 48 H 10.445783 10.201535 6.321599 9.276696 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187690576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000056 -0.000003016 -0.000001661 2 9 0.000000006 -0.000002314 -0.000001039 3 9 0.000000039 0.000001171 -0.000001172 4 8 -0.000000005 0.000001394 0.000000432 5 7 -0.000000226 -0.000001032 0.000002318 6 7 0.000000174 -0.000000146 -0.000001054 7 7 -0.000000265 0.000000055 0.000003360 8 7 -0.000000300 -0.000001068 0.000004134 9 7 -0.000000021 0.000002635 0.000001239 10 6 -0.000000060 0.000000016 -0.000000077 11 6 0.000000048 -0.000000387 -0.000001722 12 6 -0.000000117 -0.000001258 0.000001067 13 6 -0.000000073 0.000000292 -0.000000396 14 6 0.000000183 0.000000983 -0.000002813 15 6 0.000000038 -0.000001063 -0.000001439 16 6 0.000000112 -0.000000817 -0.000000887 17 6 0.000000148 0.000001825 -0.000000121 18 6 0.000000059 -0.000001066 -0.000000888 19 6 0.000000117 -0.000000599 -0.000001046 20 6 0.000000074 0.000002140 -0.000000550 21 6 -0.000000028 -0.000002027 0.000002914 22 6 0.000000061 -0.000002637 -0.000001295 23 6 0.000000068 0.000000894 -0.000000834 24 6 -0.000000040 -0.000000294 -0.000000511 25 6 -0.000000247 0.000000130 0.000004244 26 6 -0.000000053 -0.000001051 -0.000000564 27 6 0.000000024 0.000001197 0.000000109 28 6 0.000000004 -0.000000318 -0.000000038 29 6 -0.000000071 0.000001965 0.000000485 30 6 -0.000000015 0.000001228 0.000000388 31 6 0.000000026 0.000001997 0.000000851 32 1 0.000000136 -0.000001349 -0.000002218 33 1 -0.000000124 -0.000001344 0.000001440 34 1 -0.000000062 -0.000002453 0.000000541 35 1 0.000000184 0.000001919 -0.000002294 36 1 0.000000226 0.000001444 -0.000002987 37 1 0.000000264 0.000000649 -0.000003920 38 1 -0.000000061 0.000001465 0.000001528 39 1 0.000000032 0.000002762 0.000000066 40 1 0.000000055 -0.000001558 -0.000001415 41 1 0.000000063 0.000003296 -0.000000391 42 1 -0.000000215 -0.000002961 0.000002384 43 1 -0.000000006 -0.000003569 -0.000001175 44 1 -0.000000320 0.000001006 0.000005142 45 1 0.000000037 -0.000002234 -0.000000972 46 1 0.000000054 0.000001820 0.000000110 47 1 0.000000012 -0.000000901 -0.000000166 48 1 0.000000010 0.000003182 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001473 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 0.000000056 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 87 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00301 0.00405 0.00625 0.00733 Eigenvalues --- 0.00900 0.01094 0.01313 0.01465 0.01514 Eigenvalues --- 0.01745 0.01837 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02488 Eigenvalues --- 0.02511 0.02788 0.02830 0.03824 0.04066 Eigenvalues --- 0.04758 0.04906 0.05221 0.05547 0.05651 Eigenvalues --- 0.05719 0.05893 0.06074 0.06806 0.07009 Eigenvalues --- 0.07633 0.08280 0.08317 0.09298 0.12674 Eigenvalues --- 0.14630 0.15631 0.15932 0.15997 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16050 0.16102 0.16186 0.16419 0.17310 Eigenvalues --- 0.17698 0.19654 0.21165 0.22027 0.22293 Eigenvalues --- 0.22630 0.23082 0.23473 0.24059 0.24114 Eigenvalues --- 0.24407 0.24679 0.24934 0.25009 0.25226 Eigenvalues --- 0.25629 0.25868 0.26042 0.26575 0.27759 Eigenvalues --- 0.28687 0.28935 0.29406 0.30458 0.31628 Eigenvalues --- 0.32676 0.33424 0.34071 0.34330 0.34498 Eigenvalues --- 0.34563 0.34579 0.34732 0.34966 0.35256 Eigenvalues --- 0.35472 0.35487 0.35545 0.35597 0.35617 Eigenvalues --- 0.35698 0.35843 0.35998 0.36140 0.36282 Eigenvalues --- 0.37363 0.40203 0.40939 0.42284 0.42634 Eigenvalues --- 0.43068 0.44047 0.44903 0.45944 0.46652 Eigenvalues --- 0.46722 0.46781 0.47469 0.47550 0.47779 Eigenvalues --- 0.48073 0.49651 0.50399 0.50841 0.52755 Eigenvalues --- 0.53014 0.53837 0.55999 0.56903 0.62287 Eigenvalues --- 0.64539 0.67425 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.19143202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46782696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30032 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 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0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 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0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95271 -0.00000 0.00000 -0.00010 -0.00010 -2.95281 D90 0.18924 -0.00000 0.00000 -0.00010 -0.00010 0.18914 D91 0.19865 -0.00000 0.00000 -0.00011 -0.00011 0.19855 D92 -2.94258 -0.00000 0.00000 -0.00010 -0.00010 -2.94269 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.737480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744504 -1.571628 2.611195 2 9 0 -3.549511 -0.897123 1.751078 3 9 0 -6.947309 -0.978514 -1.464744 4 8 0 -0.786419 0.288421 -1.238390 5 7 0 -2.180502 2.002250 0.773472 6 7 0 1.563249 -1.046939 0.241359 7 7 0 -1.974233 2.736700 -0.338722 8 7 0 -3.798807 3.473494 0.762300 9 7 0 8.678215 0.816173 -1.719429 10 6 0 -1.504055 -0.188485 -0.127727 11 6 0 -0.870767 -1.550171 0.279559 12 6 0 -1.369820 0.828190 1.031378 13 6 0 -2.977513 -0.400402 -0.488777 14 6 0 -0.778391 -2.495474 -0.920820 15 6 0 0.492164 -1.365294 0.895426 16 6 0 -3.933656 -0.749681 0.462339 17 6 0 -3.426590 -0.254429 -1.801824 18 6 0 2.659903 -0.941239 1.072556 19 6 0 -5.271458 -0.949370 0.170853 20 6 0 -4.760826 -0.446789 -2.148047 21 6 0 -3.278422 2.444700 1.407150 22 6 0 2.403251 -1.186859 2.393770 23 6 0 -5.659430 -0.790773 -1.151128 24 6 0 3.963360 -0.574836 0.487436 25 6 0 -2.968096 3.607900 -0.299670 26 6 0 5.148899 -0.668091 1.227487 27 6 0 4.018638 -0.123162 -0.836935 28 6 0 6.363522 -0.309268 0.665110 29 6 0 5.229486 0.236597 -1.409432 30 6 0 6.405812 0.145888 -0.657913 31 6 0 7.664661 0.517265 -1.246595 32 1 0 -1.528617 -1.982828 1.041179 33 1 0 -0.322126 1.130771 1.103902 34 1 0 -1.694206 0.405369 1.982293 35 1 0 -0.109019 -2.071972 -1.670148 36 1 0 -1.764325 -2.646636 -1.366356 37 1 0 -0.385605 -3.463935 -0.603933 38 1 0 -1.010277 1.228957 -1.350769 39 1 0 -2.700481 0.008083 -2.562266 40 1 0 -5.980410 -1.215592 0.944484 41 1 0 -5.107705 -0.334447 -3.167998 42 1 0 -3.645372 1.993884 2.318778 43 1 0 3.080911 -1.155015 3.233776 44 1 0 -3.090110 4.364778 -1.060807 45 1 0 5.128692 -1.036329 2.247681 46 1 0 3.098649 -0.057633 -1.406058 47 1 0 7.280418 -0.384363 1.238779 48 1 0 5.271324 0.588672 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430951 0.000000 3 F 8.725196 4.679013 0.000000 4 O 4.541234 4.239942 6.293879 0.000000 5 N 4.970462 3.352054 6.051199 2.988021 0.000000 6 N 2.561593 5.333105 8.680153 3.081199 4.857610 7 N 5.886869 4.478106 6.308900 2.866072 1.348680 8 N 7.036572 4.487998 5.890090 4.818913 2.187143 9 N 9.348779 12.825642 15.730313 9.491534 11.204155 10 C 3.804050 2.866350 5.660457 1.405707 2.463546 11 C 2.836562 3.125301 6.347735 2.385730 3.818253 12 C 3.567256 2.871537 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828646 14 C 3.955733 4.168077 6.375936 2.801961 5.006602 15 C 1.746457 4.157699 7.814458 2.987092 4.300973 16 C 5.213287 1.352832 3.584427 3.724948 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643829 18 C 2.536445 6.246532 9.936690 4.327779 5.673016 19 C 6.521831 2.337722 2.341901 4.861447 4.316158 20 C 7.363716 4.107708 2.351667 4.142936 4.603384 21 C 5.810727 3.370394 5.781600 4.225931 1.342660 22 C 1.716613 5.994362 10.117534 5.054011 5.814342 23 C 7.468279 3.589690 1.338743 4.991844 4.858807 24 C 3.983087 7.625214 11.091287 5.126801 6.668601 25 C 7.006001 4.983858 6.182776 4.081648 2.085677 26 C 4.704224 8.717164 12.396077 6.497959 7.813897 27 C 4.970675 8.035777 11.017158 4.839333 6.748343 28 C 6.078994 9.989651 13.496755 7.423086 8.851848 29 C 6.288893 9.399198 12.237397 6.018559 7.924047 30 C 6.759240 10.295609 13.424645 7.217026 8.900547 31 C 8.193570 11.693767 14.689949 8.454182 10.159384 32 H 2.793047 2.401400 6.053967 3.302403 4.046909 33 H 3.273009 3.866162 7.412157 2.532085 2.078996 34 H 3.201772 2.278619 6.433684 3.348216 2.061010 35 H 4.394171 4.992198 6.928206 2.493340 5.182819 36 H 4.823980 3.995758 5.445698 3.096326 5.134609 37 H 3.898078 4.705837 7.069248 3.826665 5.915918 38 H 5.159428 4.537553 6.335161 0.973319 2.545547 39 H 6.413120 4.488339 4.495940 2.344114 3.920999 40 H 6.937518 2.580947 2.606814 5.831341 4.982274 41 H 8.317333 5.190557 2.588443 4.773349 5.437266 42 H 5.662985 2.947778 5.835493 4.871925 2.129291 43 H 2.453563 6.799074 11.075759 6.086051 6.610892 44 H 7.964219 5.983758 6.602418 4.685639 3.126261 45 H 4.431680 8.693514 12.633892 6.992581 8.051743 46 H 4.896171 7.407448 10.088247 3.904052 6.071483 47 H 6.783162 10.854157 14.494490 8.465392 9.768390 48 H 7.114334 9.875740 12.356806 6.181915 8.235065 6 7 8 9 10 6 N 0.000000 7 N 5.212120 0.000000 8 N 7.032591 2.254814 0.000000 9 N 7.611742 10.911894 12.996015 0.000000 10 C 3.206482 2.970234 4.412269 10.354781 0.000000 11 C 2.485787 4.469583 5.834695 10.038855 1.555997 12 C 3.569752 2.425880 3.601390 10.417778 1.547634 13 C 4.644311 3.297043 4.152925 11.783486 1.531778 14 C 2.988678 5.398566 6.898143 10.051477 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533103 16 C 5.509370 4.078712 4.235961 12.894623 2.562436 17 C 5.449878 3.632748 4.539899 12.152337 2.550116 18 C 1.380113 6.082282 7.829500 6.863217 4.398394 19 C 6.835768 4.971767 4.698961 14.187449 3.855052 20 C 6.787000 4.601452 4.976366 13.505059 3.841220 21 C 6.082137 2.198691 1.321003 12.465503 3.526738 22 C 2.314746 6.482529 7.927554 7.765676 4.756231 23 C 7.360145 5.165631 5.030616 14.438605 4.321718 24 C 2.458448 6.848636 8.758754 5.388415 5.515462 25 C 6.518690 1.322225 1.354963 12.060101 4.072532 26 C 3.738029 8.048890 9.870693 4.831503 6.806499 27 C 2.836374 6.658944 8.752482 4.834542 5.568428 28 C 4.875074 8.933295 10.843969 3.508624 7.908347 29 C 4.220648 7.700032 9.833819 3.510803 6.867608 30 C 5.067735 8.777206 10.827013 2.596135 7.934665 31 C 6.472091 9.932693 12.007749 1.157674 9.263655 32 H 3.327948 4.937270 5.916332 10.937769 2.141638 33 H 3.006832 2.718387 4.206228 9.438025 2.157383 34 H 3.968760 3.301610 3.915498 11.020827 2.200227 35 H 2.738802 5.326823 7.091088 9.249827 2.805836 36 H 4.026976 5.484559 6.791633 11.007377 2.764860 37 H 3.217828 6.406398 7.851398 10.085459 3.493748 38 H 3.786504 2.055903 4.156790 9.704287 1.936180 39 H 5.210833 3.594014 4.926270 11.438448 2.719753 40 H 7.578233 5.772060 5.174950 15.036615 4.716178 41 H 7.525489 5.220670 5.626799 13.909488 4.717080 42 H 6.379028 3.225955 2.153001 13.021709 3.915783 43 H 3.357013 7.311816 8.652272 7.729788 5.766784 44 H 7.255072 2.101721 2.149502 12.309340 4.911050 45 H 4.091188 8.448477 10.111631 5.636386 7.096107 46 H 2.459707 5.889111 8.046461 5.656262 4.778717 47 H 5.841221 9.893336 11.741351 3.485128 8.892281 48 H 4.856233 7.842361 10.040234 3.488464 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899693 3.067918 0.000000 15 C 1.507002 2.880424 3.858198 2.488045 0.000000 16 C 3.171038 3.063779 1.393136 3.862204 4.489369 17 C 3.541657 3.664614 1.395375 3.579303 4.885265 18 C 3.669507 4.401278 5.874583 4.267442 2.215918 19 C 4.442844 4.372986 2.449217 4.875432 5.823860 20 C 4.716279 4.820087 2.436296 4.643596 6.140056 21 C 4.798672 2.529243 3.432155 6.006239 5.384722 22 C 3.914215 4.489164 6.154689 4.777219 2.434979 23 C 5.055180 5.077906 2.789943 5.175286 6.508500 24 C 4.935918 5.541405 7.011358 5.306245 3.583362 25 C 5.598213 3.471737 4.012771 6.513970 6.175298 26 C 6.157355 6.691115 8.309982 6.564094 4.720332 27 C 5.214327 5.781968 7.010293 5.352232 4.120678 28 C 7.350064 7.825123 9.412476 7.635548 5.970015 29 C 6.577106 7.061046 8.283007 6.617971 5.506418 30 C 7.530211 7.986219 9.400735 7.658896 6.298235 31 C 8.913864 9.322429 10.708513 8.970387 7.718613 32 H 1.095456 2.815517 2.635173 2.162195 2.118054 33 H 2.857971 1.092922 3.454301 4.178197 2.633793 34 H 2.720568 1.090066 2.898677 4.204957 3.016080 35 H 2.157289 4.159183 3.523924 1.090369 2.728184 36 H 2.170188 4.240186 2.699543 1.092437 3.442273 37 H 2.162968 4.697367 4.014533 1.092069 2.724491 38 H 3.225057 2.442235 2.695897 3.756330 3.746046 39 H 3.721824 3.918866 2.131423 3.557607 4.902528 40 H 5.163576 5.044020 3.425808 5.672606 6.474491 41 H 5.596005 5.740929 3.423491 5.335054 6.995184 42 H 4.941374 2.862582 3.749801 6.234493 5.516268 43 H 4.949678 5.347211 7.150618 5.826810 3.494811 44 H 6.458227 4.454671 4.800713 7.240628 7.035145 45 H 6.334907 6.869241 8.579228 6.860184 4.840888 46 H 4.563468 5.166526 6.154562 4.605427 3.714911 47 H 8.289815 8.737271 10.402396 8.606106 6.867350 48 H 7.047252 7.494767 8.532630 6.957079 6.143609 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624507 6.766031 0.000000 19 C 1.383674 2.788895 7.982458 0.000000 20 C 2.755009 1.391783 8.104566 2.427062 0.000000 21 C 3.395006 4.195803 6.843993 4.125570 4.816394 22 C 6.639121 7.242891 1.368139 7.993680 8.514681 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898992 7.743044 1.474997 9.247831 9.114472 25 C 4.527856 4.169444 7.365599 5.127921 4.803216 26 C 9.115093 9.104222 2.508727 10.477569 10.471192 27 C 8.082056 7.508640 2.482250 9.381053 8.882722 28 C 10.308587 10.096290 3.779179 11.663053 11.475361 29 C 9.404225 8.678867 3.761690 10.685207 10.040862 30 C 10.438468 9.906812 4.267106 11.757767 11.281205 31 C 11.791801 11.131920 5.705549 13.095929 12.495389 32 H 2.764040 3.830448 4.316202 3.979242 4.793512 33 H 4.121996 4.472105 3.631350 5.449170 5.724153 34 H 2.942709 4.213790 4.647498 4.232419 5.214407 35 H 4.574255 3.785113 4.058068 5.594667 4.950648 36 H 3.412999 2.945405 5.332023 4.188521 3.798603 37 H 4.592687 4.580771 4.295315 5.549315 5.534440 38 H 3.968440 2.870968 4.904333 5.021764 4.184543 39 H 3.353083 1.083707 6.545751 3.872542 2.150235 40 H 2.153773 3.871438 8.645617 1.082586 3.412066 41 H 3.837989 2.167713 8.870526 3.398951 1.083164 42 H 3.325150 4.699163 7.065728 3.990048 5.210916 43 H 7.553099 8.277433 2.212197 8.898644 9.537214 44 H 5.402707 4.690352 8.109729 5.874984 5.208125 45 H 9.240983 9.497510 2.735850 10.605843 10.838475 46 H 7.309114 6.540192 2.667730 8.563909 7.904008 47 H 11.246856 11.131135 4.656919 12.609889 12.508639 48 H 9.742283 8.761523 4.632128 10.968204 10.089501 21 22 23 24 25 21 C 0.000000 22 C 6.814913 0.000000 23 C 4.762591 8.816462 0.000000 24 C 7.899803 2.538232 9.763689 0.000000 25 C 2.088677 7.687373 5.226527 8.133874 0.000000 26 C 8.985627 3.027857 11.067649 1.400670 9.300641 27 C 8.054622 3.765419 9.706154 1.400365 7.938762 28 C 10.054952 4.409329 12.168893 2.421337 10.166322 29 C 9.230024 4.947542 10.940325 2.420662 8.932950 30 C 10.165304 5.206676 12.111592 2.792281 9.999201 31 C 11.424029 6.621082 13.388483 4.230741 11.113245 32 H 4.774804 4.233515 4.826057 5.696568 5.926737 33 H 3.249316 3.803005 6.104450 4.653441 3.886816 34 H 2.645638 4.415162 5.193466 5.933250 4.133564 35 H 6.317848 4.859048 5.719958 4.845705 6.504881 36 H 5.992205 5.799843 4.319999 6.366732 6.458026 37 H 6.879303 4.684976 5.937883 5.333992 7.534765 38 H 3.772086 5.613369 5.072849 5.600869 3.255339 39 H 4.693334 7.213754 3.374146 7.351683 4.260240 40 H 4.573022 8.508056 2.162196 9.974870 5.821342 41 H 5.657023 9.384792 2.140186 9.782852 5.324221 42 H 1.081181 6.834368 4.883748 8.236804 3.149606 43 H 7.532306 1.079745 9.785378 2.942398 8.471191 44 H 3.132567 8.540011 5.761013 8.749188 1.080316 45 H 9.138031 2.733501 11.313522 2.160888 9.675527 46 H 7.405595 4.024601 8.792408 2.144887 7.173955 47 H 10.932568 5.075900 13.164972 3.406416 11.105720 48 H 9.555000 5.889520 11.091899 3.405840 9.031029 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385760 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399766 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808265 6.144731 8.076392 7.523517 8.388892 33 H 5.760494 4.917462 6.853039 6.159285 7.024182 34 H 6.967793 6.392494 8.195893 7.711665 8.523397 35 H 6.165459 4.640007 7.103123 5.822122 6.956044 36 H 7.644301 6.331735 8.697819 7.564938 8.663211 37 H 6.465414 5.532848 7.557322 6.772888 7.691364 38 H 6.941300 5.232805 7.797617 6.318454 7.526717 39 H 8.742551 6.938339 9.626672 8.016584 9.304306 40 H 11.146361 10.215078 12.380313 11.546062 12.563431 41 H 11.163760 9.421711 12.094726 10.501245 11.793740 42 H 9.252904 8.554383 10.402744 9.785229 10.644345 43 H 2.922133 4.302876 4.253101 5.302106 5.281340 44 H 9.922063 8.409877 10.686284 9.294035 10.398745 45 H 1.084805 3.403079 2.134937 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084174 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084252 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348053 3.339768 0.000000 34 H 9.900839 2.572275 1.783362 0.000000 35 H 8.204489 3.061781 4.242444 4.689388 0.000000 36 H 9.946376 2.508471 4.738240 4.531346 1.778361 37 H 9.003874 2.491295 4.902249 4.834512 1.775070 38 H 8.704706 4.038027 2.551197 3.500765 3.436627 39 H 10.460708 4.280398 4.511961 4.671556 3.440665 40 H 13.928086 4.518458 6.127561 4.698522 6.484051 41 H 12.944131 5.765778 6.580103 6.222925 5.499946 42 H 11.950277 4.682643 3.642094 2.538435 6.704365 43 H 6.624274 5.171122 4.619723 5.177137 5.921565 44 H 11.423790 6.866492 4.775616 5.185164 7.119688 45 H 4.588547 6.831637 5.976283 6.978600 6.622353 46 H 4.604824 5.577359 4.406121 5.887847 3.796899 47 H 2.671640 8.955067 7.753225 9.039931 8.118723 48 H 2.672689 8.057866 6.640621 8.249637 6.050678 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792830 0.000000 39 H 3.058450 4.609623 2.411441 0.000000 40 H 5.016298 6.225310 5.995517 4.955059 0.000000 41 H 4.446382 6.218227 4.747154 2.505786 4.295409 42 H 6.217152 6.996864 4.581966 5.353580 4.200217 43 H 6.845617 5.663555 6.590842 8.268699 9.346233 44 H 7.142198 8.295290 3.774011 4.624606 6.596632 45 H 7.947832 6.665766 7.467751 9.247828 11.186715 46 H 5.509358 4.938250 4.306001 5.913632 9.449615 47 H 9.680495 8.464470 8.834262 10.687389 13.290113 48 H 7.817135 7.195407 6.406406 7.993947 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137121 0.000000 43 H 10.426383 7.483025 0.000000 44 H 5.531154 4.165459 9.327007 0.000000 45 H 11.601984 9.282857 2.275933 10.376259 0.000000 46 H 8.397934 7.972762 4.767873 7.614306 4.292869 47 H 13.148679 11.233670 4.712724 11.635733 2.464319 48 H 10.445814 10.201554 6.321621 9.276768 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891407 0.0619908 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179778853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2830 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003100 -0.000001517 2 9 -0.000000004 -0.000002331 -0.000000986 3 9 0.000000270 0.000001231 -0.000001072 4 8 0.000000039 0.000001384 0.000000686 5 7 0.000000334 -0.000000730 0.000002742 6 7 -0.000000027 -0.000000284 -0.000001513 7 7 -0.000000387 0.000000596 0.000003147 8 7 -0.000000509 -0.000001602 0.000004218 9 7 0.000000159 0.000002696 0.000001079 10 6 -0.000000060 0.000000084 -0.000000503 11 6 0.000000269 -0.000000646 -0.000001724 12 6 -0.000000360 -0.000001517 0.000000971 13 6 0.000000439 0.000000440 -0.000000073 14 6 0.000000324 0.000001232 -0.000002684 15 6 -0.000000274 -0.000000899 -0.000001581 16 6 -0.000000214 -0.000000968 -0.000000931 17 6 -0.000000071 0.000001805 -0.000000199 18 6 0.000000274 -0.000001177 -0.000000919 19 6 0.000000200 -0.000000576 -0.000000922 20 6 0.000000097 0.000002129 -0.000000357 21 6 -0.000000901 -0.000001722 0.000003194 22 6 -0.000000277 -0.000002427 -0.000001110 23 6 -0.000000151 0.000000839 -0.000001227 24 6 0.000000071 -0.000000259 -0.000000510 25 6 0.000000224 0.000000140 0.000003829 26 6 -0.000000258 -0.000001232 -0.000000408 27 6 0.000000016 0.000001145 0.000000481 28 6 0.000000543 -0.000000090 -0.000000554 29 6 0.000000193 0.000002175 0.000000289 30 6 -0.000000094 0.000001122 0.000000618 31 6 -0.000000304 0.000001824 0.000001203 32 1 0.000000073 -0.000001411 -0.000002287 33 1 -0.000000131 -0.000001344 0.000001345 34 1 0.000000039 -0.000002428 0.000000609 35 1 0.000000097 0.000001847 -0.000002263 36 1 0.000000158 0.000001465 -0.000003024 37 1 0.000000245 0.000000635 -0.000003872 38 1 -0.000000088 0.000001393 0.000001506 39 1 -0.000000023 0.000002722 0.000000011 40 1 -0.000000009 -0.000001538 -0.000001521 41 1 0.000000099 0.000003280 -0.000000279 42 1 0.000000012 -0.000003132 0.000002404 43 1 -0.000000040 -0.000003556 -0.000001136 44 1 -0.000000234 0.000000953 0.000005118 45 1 -0.000000022 -0.000002254 -0.000001143 46 1 -0.000000123 0.000001842 0.000000118 47 1 -0.000000098 -0.000000905 -0.000000330 48 1 0.000000052 0.000003148 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005118 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000114 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 88 DE= 5.91D-11 DEPred=-4.74D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00215 0.00280 0.00391 0.00606 0.00726 Eigenvalues --- 0.00886 0.01091 0.01300 0.01465 0.01513 Eigenvalues --- 0.01728 0.01836 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02479 Eigenvalues --- 0.02510 0.02782 0.02825 0.03817 0.04059 Eigenvalues --- 0.04771 0.04906 0.05225 0.05546 0.05651 Eigenvalues --- 0.05714 0.05891 0.06067 0.06687 0.06941 Eigenvalues --- 0.07624 0.08278 0.08317 0.09293 0.12663 Eigenvalues --- 0.14640 0.15594 0.15930 0.15996 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16054 0.16097 0.16191 0.16430 0.17307 Eigenvalues --- 0.17698 0.19634 0.21153 0.22028 0.22286 Eigenvalues --- 0.22630 0.23019 0.23462 0.24062 0.24114 Eigenvalues --- 0.24412 0.24704 0.24935 0.25013 0.25224 Eigenvalues --- 0.25615 0.25891 0.26030 0.26565 0.27735 Eigenvalues --- 0.28637 0.28880 0.29396 0.30444 0.31630 Eigenvalues --- 0.32682 0.33470 0.34076 0.34329 0.34498 Eigenvalues --- 0.34565 0.34578 0.34728 0.34970 0.35254 Eigenvalues --- 0.35471 0.35486 0.35542 0.35595 0.35620 Eigenvalues --- 0.35698 0.35845 0.36001 0.36135 0.36304 Eigenvalues --- 0.37312 0.40204 0.40937 0.42283 0.42622 Eigenvalues --- 0.43063 0.44033 0.44792 0.45945 0.46647 Eigenvalues --- 0.46676 0.46784 0.47465 0.47541 0.47770 Eigenvalues --- 0.48078 0.49663 0.50354 0.50723 0.52699 Eigenvalues --- 0.52949 0.53855 0.56036 0.56950 0.62244 Eigenvalues --- 0.64665 0.67801 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.40481625D-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: 0.42193 0.57807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30032 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 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0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 -0.00001 -0.00000 -0.00001 3.12557 D5 -2.88203 -0.00000 0.00000 -0.00000 -0.00000 -2.88204 D6 -0.80308 0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02906 -0.00000 -0.00002 -0.00000 -0.00002 3.02904 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 -0.00001 0.00000 -0.00001 -1.02209 D11 1.05278 -0.00000 -0.00001 0.00000 -0.00001 1.05277 D12 3.12417 -0.00000 -0.00001 0.00000 -0.00001 3.12416 D13 1.96267 -0.00000 -0.00003 0.00000 -0.00003 1.96264 D14 -2.24565 -0.00000 -0.00003 0.00000 -0.00003 -2.24568 D15 -0.17426 -0.00000 -0.00003 0.00000 -0.00003 -0.17429 D16 -0.02115 0.00000 -0.00000 0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 -0.00000 -0.00000 -0.00000 3.12576 D18 -3.01890 0.00000 0.00002 0.00000 0.00002 -3.01888 D19 0.12802 0.00000 0.00002 0.00000 0.00002 0.12804 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 0.00000 -0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D25 3.13131 0.00000 -0.00000 0.00000 -0.00000 3.13131 D26 0.01682 -0.00000 0.00000 -0.00000 0.00000 0.01682 D27 -3.13040 0.00000 -0.00000 0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D30 -0.90950 -0.00000 -0.00001 -0.00000 -0.00001 -0.90951 D31 1.23912 -0.00000 -0.00001 -0.00000 -0.00001 1.23911 D32 -2.99361 0.00000 -0.00001 -0.00000 -0.00001 -2.99362 D33 -2.97547 -0.00000 -0.00001 0.00000 -0.00001 -2.97548 D34 -0.82684 -0.00000 -0.00001 -0.00000 -0.00001 -0.82685 D35 1.22361 -0.00000 -0.00001 0.00000 -0.00001 1.22360 D36 1.18435 -0.00000 -0.00001 -0.00000 -0.00001 1.18434 D37 -2.95021 -0.00000 -0.00001 -0.00000 -0.00001 -2.95022 D38 -0.89976 0.00000 -0.00001 -0.00000 -0.00001 -0.89977 D39 1.29236 0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78821 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 0.00000 0.00000 -2.89798 D42 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-0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02368 0.00000 0.00001 0.00000 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00001 0.00000 0.00001 -3.11826 D105 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00001 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.365067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571589 2.611210 2 9 0 -3.549520 -0.897118 1.751079 3 9 0 -6.947297 -0.978523 -1.464765 4 8 0 -0.786413 0.288431 -1.238374 5 7 0 -2.180516 2.002256 0.773479 6 7 0 1.563254 -1.046936 0.241365 7 7 0 -1.974242 2.736707 -0.338714 8 7 0 -3.798852 3.473465 0.762273 9 7 0 8.678222 0.816142 -1.719448 10 6 0 -1.504054 -0.188477 -0.127715 11 6 0 -0.870764 -1.550161 0.279575 12 6 0 -1.369828 0.828201 1.031389 13 6 0 -2.977508 -0.400399 -0.488773 14 6 0 -0.778387 -2.495468 -0.920800 15 6 0 0.492169 -1.365278 0.895438 16 6 0 -3.933657 -0.749680 0.462338 17 6 0 -3.426578 -0.254430 -1.801823 18 6 0 2.659910 -0.941228 1.072559 19 6 0 -5.271457 -0.949372 0.170843 20 6 0 -4.760812 -0.446794 -2.148054 21 6 0 -3.278458 2.444683 1.407135 22 6 0 2.403257 -1.186826 2.393777 23 6 0 -5.659421 -0.790779 -1.151141 24 6 0 3.963367 -0.574836 0.487434 25 6 0 -2.968123 3.607887 -0.299681 26 6 0 5.148914 -0.668148 1.227465 27 6 0 4.018636 -0.123115 -0.836921 28 6 0 6.363538 -0.309331 0.665083 29 6 0 5.229484 0.236638 -1.409421 30 6 0 6.405818 0.145873 -0.657922 31 6 0 7.664668 0.517241 -1.246609 32 1 0 -1.528612 -1.982816 1.041197 33 1 0 -0.322136 1.130787 1.103915 34 1 0 -1.694214 0.405379 1.982304 35 1 0 -0.109018 -2.071968 -1.670132 36 1 0 -1.764322 -2.646634 -1.366334 37 1 0 -0.385597 -3.463926 -0.603910 38 1 0 -1.010275 1.228965 -1.350757 39 1 0 -2.700465 0.008081 -2.562262 40 1 0 -5.980414 -1.215594 0.944470 41 1 0 -5.107683 -0.334456 -3.168008 42 1 0 -3.645414 1.993860 2.318756 43 1 0 3.080919 -1.154966 3.233782 44 1 0 -3.090137 4.364762 -1.060822 45 1 0 5.128711 -1.036428 2.247643 46 1 0 3.098639 -0.057544 -1.406027 47 1 0 7.280440 -0.384471 1.238735 48 1 0 5.271316 0.588750 -2.434052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970453 3.352051 6.051196 2.988021 0.000000 6 N 2.561594 5.333117 8.680152 3.081196 4.857626 7 N 5.886857 4.478105 6.308899 2.866075 1.348680 8 N 7.036568 4.487973 5.890043 4.818903 2.187143 9 N 9.348777 12.825657 15.730306 9.491534 11.204184 10 C 3.804044 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567247 2.871539 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168074 6.375928 2.801965 5.006602 15 C 1.746457 4.157709 7.814460 2.987085 4.300977 16 C 5.213295 1.352832 3.584427 3.724948 3.277723 17 C 6.213514 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246547 9.936691 4.327772 5.673030 19 C 6.521842 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603382 21 C 5.810724 3.370372 5.781568 4.225923 1.342661 22 C 1.716613 5.994377 10.117539 5.053998 5.814344 23 C 7.468286 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625230 11.091286 5.126797 6.668622 25 C 7.005991 4.983845 6.182750 4.081641 2.085677 26 C 4.704224 8.717187 12.396078 6.497962 7.813943 27 C 4.970672 8.035783 11.017150 4.839321 6.748339 28 C 6.078994 9.989674 13.496755 7.423090 8.851895 29 C 6.288890 9.399206 12.237388 6.018550 7.924049 30 C 6.759238 10.295624 13.424639 7.217024 8.900573 31 C 8.193568 11.693783 14.689942 8.454181 10.159412 32 H 2.793051 2.401404 6.053974 3.302403 4.046907 33 H 3.272997 3.866165 7.412156 2.532081 2.078995 34 H 3.201766 2.278624 6.433689 3.348215 2.061010 35 H 4.394176 4.992195 6.928193 2.493343 5.182821 36 H 4.823984 3.995748 5.445687 3.096334 5.134608 37 H 3.898087 4.705835 7.069243 3.826667 5.915917 38 H 5.159415 4.537553 6.335158 0.973319 2.545549 39 H 6.413114 4.488339 4.495939 2.344114 3.921000 40 H 6.937533 2.580947 2.606813 5.831341 4.982271 41 H 8.317333 5.190557 2.588443 4.773348 5.437265 42 H 5.662985 2.947747 5.835454 4.871915 2.129291 43 H 2.453563 6.799089 11.075766 6.086035 6.610888 44 H 7.964208 5.983745 6.602390 4.685633 3.126261 45 H 4.431680 8.693543 12.633895 6.992586 8.051805 46 H 4.896167 7.407444 10.088235 3.904028 6.071450 47 H 6.783163 10.854185 14.494492 8.465399 9.768450 48 H 7.114331 9.875742 12.356794 6.181903 8.235051 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611742 10.911919 12.996063 0.000000 10 C 3.206486 2.970235 4.412255 10.354787 0.000000 11 C 2.485787 4.469585 5.834683 10.038855 1.555997 12 C 3.569768 2.425880 3.601389 10.417800 1.547634 13 C 4.644312 3.297044 4.152896 11.783487 1.531778 14 C 2.988671 5.398569 6.898123 10.051470 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533103 16 C 5.509376 4.078712 4.235929 12.894630 2.562437 17 C 5.449872 3.632750 4.539866 12.152329 2.550115 18 C 1.380113 6.082290 7.829521 6.863216 4.398396 19 C 6.835771 4.971766 4.698920 14.187451 3.855052 20 C 6.786995 4.601453 4.976325 13.505048 3.841220 21 C 6.082154 2.198691 1.321003 12.465547 3.526727 22 C 2.314747 6.482524 7.927565 7.765673 4.756228 23 C 7.360144 5.165631 5.030572 14.438600 4.321718 24 C 2.458449 6.848651 8.758785 5.388414 5.515466 25 C 6.518703 1.322225 1.354963 12.060138 4.072524 26 C 3.738025 8.048932 9.870759 4.831504 6.806510 27 C 2.836380 6.658932 8.752481 4.834542 5.568424 28 C 4.875072 8.933338 10.844038 3.508624 7.908358 29 C 4.220652 7.700027 9.833826 3.510803 6.867607 30 C 5.067735 8.777227 10.827055 2.596135 7.934670 31 C 6.472092 9.932717 12.007795 1.157675 9.263661 32 H 3.327948 4.937271 5.916316 10.937769 2.141638 33 H 3.006853 2.718384 4.206235 9.438052 2.157383 34 H 3.968776 3.301610 3.915499 11.020849 2.200229 35 H 2.738796 5.326827 7.091071 9.249821 2.805836 36 H 4.026970 5.484563 6.791605 11.007371 2.764861 37 H 3.217818 6.406401 7.851380 10.085446 3.493748 38 H 3.786507 2.055906 4.156782 9.704294 1.936180 39 H 5.210824 3.594018 4.926243 11.438435 2.719753 40 H 7.578240 5.772059 5.174910 15.036622 4.716179 41 H 7.525480 5.220671 5.626759 13.909471 4.717079 42 H 6.379045 3.225955 2.153001 13.021755 3.915768 43 H 3.357013 7.311805 8.652282 7.729783 5.766779 44 H 7.255083 2.101720 2.149503 12.309377 4.911042 45 H 4.091180 8.448535 10.111718 5.636387 7.096120 46 H 2.459717 5.889068 8.046424 5.656262 4.778704 47 H 5.841218 9.893393 11.741439 3.485128 8.892296 48 H 4.856239 7.842339 10.040220 3.488462 7.199230 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489373 17 C 3.541656 3.664615 1.395375 3.579297 4.885262 18 C 3.669506 4.401291 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875425 5.823865 20 C 4.716278 4.820087 2.436296 4.643589 6.140054 21 C 4.798663 2.529243 3.432132 6.006224 5.384725 22 C 3.914215 4.489166 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175279 6.508502 24 C 4.935917 5.541423 7.011359 5.306240 3.583362 25 C 5.598207 3.471736 4.012755 6.513960 6.175298 26 C 6.157350 6.691151 8.309988 6.564072 4.720329 27 C 5.214332 5.781966 7.010288 5.352245 4.120681 28 C 7.350061 7.825159 9.412482 7.635530 5.970013 29 C 6.577110 7.061049 8.283002 6.617980 5.506420 30 C 7.530211 7.986240 9.400736 7.658890 6.298234 31 C 8.913864 9.322451 10.708515 8.970381 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118054 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720569 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724489 38 H 3.225057 2.442235 2.695896 3.756332 3.746042 39 H 3.721823 3.918867 2.131423 3.557603 4.902522 40 H 5.163578 5.044021 3.425809 5.672600 6.474499 41 H 5.596004 5.740929 3.423491 5.335046 6.995179 42 H 4.941360 2.862581 3.749773 6.234472 5.516270 43 H 4.949678 5.347208 7.150617 5.826813 3.494812 44 H 6.458220 4.454670 4.800697 7.240618 7.035143 45 H 6.334897 6.869289 8.579237 6.860149 4.840881 46 H 4.563477 5.166502 6.154549 4.605459 3.714916 47 H 8.289809 8.737317 10.402406 8.606079 6.867347 48 H 7.047259 7.494760 8.532622 6.957100 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394979 4.195779 6.844015 4.125539 4.816366 22 C 6.639130 7.242887 1.368139 7.993689 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743038 1.474997 9.247836 9.114465 25 C 4.527839 4.169425 7.365612 5.127899 4.803192 26 C 9.115106 9.104220 2.508727 10.477579 10.471188 27 C 8.082056 7.508628 2.482250 9.381051 8.882710 28 C 10.308600 10.096287 3.779179 11.663063 11.475356 29 C 9.404225 8.678856 3.761690 10.685205 10.040849 30 C 10.438475 9.906804 4.267105 11.757771 11.281195 31 C 11.791808 11.131912 5.705548 13.095932 12.495379 32 H 2.764045 3.830451 4.316202 3.979248 4.793517 33 H 4.121998 4.472103 3.631367 5.449171 5.724152 34 H 2.942714 4.213793 4.647513 4.232424 5.214411 35 H 4.574247 3.785101 4.058065 5.594657 4.950634 36 H 3.412988 2.945401 5.332020 4.188509 3.798596 37 H 4.592684 4.580767 4.295308 5.549311 5.534435 38 H 3.968440 2.870966 4.904330 5.021762 4.184540 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325115 4.699135 7.065752 3.990008 5.210883 43 H 7.553108 8.277427 2.212197 8.898655 9.537212 44 H 5.402691 4.690332 8.109740 5.874962 5.208100 45 H 9.240999 9.497509 2.735849 10.605856 10.838473 46 H 7.309106 6.540175 2.667728 8.563901 7.903992 47 H 11.246873 11.131134 4.656919 12.609902 12.508636 48 H 9.742279 8.761509 4.632127 10.968198 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762560 8.816467 0.000000 24 C 7.899833 2.538231 9.763688 0.000000 25 C 2.088677 7.687374 5.226503 8.133896 0.000000 26 C 8.985688 3.027861 11.067652 1.400670 9.300696 27 C 8.054623 3.765414 9.706148 1.400365 7.938753 28 C 10.055014 4.409331 12.168895 2.421337 10.166379 29 C 9.230033 4.947537 10.940317 2.420661 8.932950 30 C 10.165343 5.206674 12.111589 2.792281 9.999233 31 C 11.424070 6.621080 13.388479 4.230741 11.113280 32 H 4.774790 4.233517 4.826063 5.696569 5.926729 33 H 3.249324 3.803005 6.104450 4.653464 3.886818 34 H 2.645640 4.415167 5.193471 5.933268 4.133565 35 H 6.317836 4.859049 5.719945 4.845700 6.504873 36 H 5.992182 5.799844 4.319989 6.366728 6.458012 37 H 6.879288 4.684978 5.937878 5.333982 7.534755 38 H 3.772080 5.613358 5.072847 5.600871 3.255334 39 H 4.693315 7.213744 3.374146 7.351672 4.260224 40 H 4.572992 8.508070 2.162195 9.974879 5.821321 41 H 5.656996 9.384787 2.140186 9.782841 5.324198 42 H 1.081181 6.834385 4.883711 8.236837 3.149606 43 H 7.532317 1.079745 9.785384 2.942396 8.471189 44 H 3.132568 8.540011 5.760988 8.749208 1.080316 45 H 9.138112 2.733509 11.313527 2.160887 9.675601 46 H 7.405565 4.024593 8.792396 2.144887 7.173911 47 H 10.932648 5.075904 13.164976 3.406416 11.105796 48 H 9.554991 5.889514 11.091888 3.405840 9.031007 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760540 4.917461 6.853083 6.159289 7.024208 34 H 6.967829 6.392495 8.195928 7.711670 8.523418 35 H 6.165438 4.640021 7.103105 5.822133 6.956039 36 H 7.644281 6.331748 8.697801 7.564948 8.663206 37 H 6.465379 5.532864 7.557290 6.772899 7.691352 38 H 6.941317 5.232790 7.797633 6.318444 7.526722 39 H 8.742543 6.938324 9.626664 8.016568 9.304294 40 H 11.146377 10.215080 12.380327 11.546063 12.563439 41 H 11.163750 9.421695 12.094715 10.501228 11.793726 42 H 9.252968 8.554388 10.402809 9.785241 10.644386 43 H 2.922140 4.302866 4.253104 5.302097 5.281335 44 H 9.922117 8.409865 10.686340 9.294031 10.398775 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348080 3.339767 0.000000 34 H 9.900861 2.572272 1.783362 0.000000 35 H 8.204484 3.061781 4.242452 4.689391 0.000000 36 H 9.946370 2.508470 4.738243 4.531344 1.778360 37 H 9.003862 2.491294 4.902253 4.834512 1.775070 38 H 8.704713 4.038027 2.551194 3.500766 3.436629 39 H 10.460696 4.280401 4.511959 4.671559 3.440654 40 H 13.928093 4.518465 6.127563 4.698528 6.484042 41 H 12.944115 5.765783 6.580101 6.222929 5.499930 42 H 11.950321 4.682624 3.642102 2.538435 6.704348 43 H 6.624268 5.171126 4.619717 5.177139 5.921568 44 H 11.423824 6.866484 4.775617 5.185165 7.119679 45 H 4.588547 6.831626 5.976343 6.978648 6.622320 46 H 4.604824 5.577368 4.406092 5.887829 3.796936 47 H 2.671638 8.955062 7.753280 9.039976 8.118697 48 H 2.672689 8.057874 6.640612 8.249633 6.050702 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058451 4.609619 2.411440 0.000000 40 H 5.016285 6.225307 5.995516 4.955059 0.000000 41 H 4.446376 6.218222 4.747151 2.505785 4.295409 42 H 6.217121 6.996843 4.581959 5.353558 4.200177 43 H 6.845619 5.663560 6.590827 8.268688 9.346249 44 H 7.142185 8.295280 3.774005 4.624590 6.596611 45 H 7.947799 6.665711 7.467774 9.247821 11.186734 46 H 5.509388 4.938293 4.305966 5.913611 9.449610 47 H 9.680469 8.464426 8.834286 10.687382 13.290132 48 H 7.817157 7.195434 6.406387 7.993930 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137090 0.000000 43 H 10.426378 7.483043 0.000000 44 H 5.531128 4.165460 9.327002 0.000000 45 H 11.601975 9.282940 2.275955 10.376333 0.000000 46 H 8.397916 7.972737 4.767859 7.614258 4.292868 47 H 13.148668 11.233752 4.712733 11.635809 2.464321 48 H 10.445795 10.201549 6.321608 9.276742 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185433802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000130 -0.000003030 -0.000001683 2 9 0.000000046 -0.000002318 -0.000000941 3 9 0.000000155 0.000001189 -0.000001120 4 8 0.000000004 0.000001353 0.000000504 5 7 -0.000000012 -0.000000978 0.000002574 6 7 -0.000000090 -0.000000196 -0.000001133 7 7 -0.000000266 0.000000380 0.000003162 8 7 -0.000000245 -0.000001281 0.000004168 9 7 -0.000000021 0.000002632 0.000001242 10 6 0.000000045 0.000000028 -0.000000243 11 6 0.000000186 -0.000000455 -0.000001677 12 6 -0.000000173 -0.000001428 0.000001007 13 6 0.000000171 0.000000362 -0.000000340 14 6 0.000000230 0.000001048 -0.000002771 15 6 0.000000059 -0.000000999 -0.000001530 16 6 -0.000000038 -0.000000904 -0.000000808 17 6 -0.000000064 0.000001832 -0.000000334 18 6 0.000000086 -0.000001105 -0.000000951 19 6 0.000000010 -0.000000606 -0.000001090 20 6 0.000000080 0.000002128 -0.000000424 21 6 -0.000000513 -0.000001861 0.000002947 22 6 -0.000000039 -0.000002603 -0.000001124 23 6 0.000000042 0.000000903 -0.000001026 24 6 0.000000091 -0.000000301 -0.000000432 25 6 -0.000000142 0.000000080 0.000004136 26 6 0.000000040 -0.000001096 -0.000000514 27 6 0.000000002 0.000001249 0.000000083 28 6 0.000000064 -0.000000288 -0.000000216 29 6 0.000000101 0.000002046 0.000000448 30 6 -0.000000008 0.000001190 0.000000475 31 6 -0.000000091 0.000001959 0.000000905 32 1 0.000000092 -0.000001363 -0.000002224 33 1 -0.000000098 -0.000001321 0.000001411 34 1 -0.000000062 -0.000002452 0.000000608 35 1 0.000000152 0.000001897 -0.000002284 36 1 0.000000188 0.000001444 -0.000003006 37 1 0.000000250 0.000000658 -0.000003913 38 1 -0.000000070 0.000001465 0.000001543 39 1 0.000000024 0.000002756 0.000000088 40 1 0.000000052 -0.000001559 -0.000001418 41 1 0.000000096 0.000003290 -0.000000323 42 1 -0.000000134 -0.000003018 0.000002396 43 1 0.000000019 -0.000003560 -0.000001148 44 1 -0.000000291 0.000000981 0.000005155 45 1 0.000000005 -0.000002247 -0.000001018 46 1 -0.000000022 0.000001834 0.000000108 47 1 -0.000000038 -0.000000914 -0.000000209 48 1 -0.000000003 0.000003180 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001475 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 0.000000034 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 89 DE= 5.46D-12 DEPred=-5.37D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00187 0.00292 0.00393 0.00607 0.00733 Eigenvalues --- 0.00897 0.01090 0.01312 0.01465 0.01515 Eigenvalues --- 0.01738 0.01837 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02485 Eigenvalues --- 0.02511 0.02789 0.02829 0.03824 0.04063 Eigenvalues --- 0.04760 0.04906 0.05226 0.05547 0.05651 Eigenvalues --- 0.05718 0.05892 0.06086 0.06762 0.06976 Eigenvalues --- 0.07625 0.08279 0.08313 0.09295 0.12670 Eigenvalues --- 0.14639 0.15622 0.15932 0.15997 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16015 Eigenvalues --- 0.16056 0.16101 0.16197 0.16436 0.17319 Eigenvalues --- 0.17694 0.19654 0.21152 0.22029 0.22293 Eigenvalues --- 0.22634 0.23067 0.23471 0.24064 0.24116 Eigenvalues --- 0.24403 0.24704 0.24936 0.25012 0.25226 Eigenvalues --- 0.25640 0.25884 0.26033 0.26571 0.27747 Eigenvalues --- 0.28652 0.28973 0.29395 0.30445 0.31638 Eigenvalues --- 0.32688 0.33469 0.34078 0.34337 0.34498 Eigenvalues --- 0.34563 0.34577 0.34720 0.34970 0.35253 Eigenvalues --- 0.35472 0.35486 0.35540 0.35592 0.35623 Eigenvalues --- 0.35699 0.35855 0.36006 0.36140 0.36301 Eigenvalues --- 0.37339 0.40197 0.40935 0.42281 0.42617 Eigenvalues --- 0.43067 0.44052 0.44897 0.45938 0.46656 Eigenvalues --- 0.46710 0.46797 0.47470 0.47530 0.47764 Eigenvalues --- 0.48075 0.49670 0.50421 0.50748 0.52715 Eigenvalues --- 0.52940 0.53857 0.56123 0.56985 0.62348 Eigenvalues --- 0.64641 0.67837 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.43914199D-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= 1.86728481D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-8.723918D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571586 2.611213 2 9 0 -3.549522 -0.897121 1.751079 3 9 0 -6.947294 -0.978524 -1.464771 4 8 0 -0.786411 0.288431 -1.238370 5 7 0 -2.180517 2.002257 0.773481 6 7 0 1.563254 -1.046936 0.241367 7 7 0 -1.974239 2.736709 -0.338710 8 7 0 -3.798856 3.473463 0.762268 9 7 0 8.678221 0.816140 -1.719453 10 6 0 -1.504054 -0.188476 -0.127712 11 6 0 -0.870763 -1.550161 0.279579 12 6 0 -1.369830 0.828201 1.031392 13 6 0 -2.977508 -0.400399 -0.488772 14 6 0 -0.778388 -2.495468 -0.920796 15 6 0 0.492169 -1.365277 0.895441 16 6 0 -3.933658 -0.749682 0.462337 17 6 0 -3.426576 -0.254429 -1.801822 18 6 0 2.659910 -0.941227 1.072560 19 6 0 -5.271457 -0.949374 0.170839 20 6 0 -4.760808 -0.446793 -2.148056 21 6 0 -3.278464 2.444681 1.407131 22 6 0 2.403259 -1.186823 2.393778 23 6 0 -5.659419 -0.790779 -1.151145 24 6 0 3.963367 -0.574835 0.487433 25 6 0 -2.968122 3.607887 -0.299682 26 6 0 5.148916 -0.668152 1.227462 27 6 0 4.018635 -0.123111 -0.836921 28 6 0 6.363539 -0.309336 0.665079 29 6 0 5.229482 0.236641 -1.409422 30 6 0 6.405818 0.145872 -0.657925 31 6 0 7.664667 0.517239 -1.246613 32 1 0 -1.528612 -1.982815 1.041202 33 1 0 -0.322138 1.130787 1.103921 34 1 0 -1.694217 0.405380 1.982307 35 1 0 -0.109019 -2.071968 -1.670129 36 1 0 -1.764323 -2.646634 -1.366329 37 1 0 -0.385598 -3.463926 -0.603905 38 1 0 -1.010272 1.228966 -1.350753 39 1 0 -2.700462 0.008084 -2.562260 40 1 0 -5.980415 -1.215597 0.944465 41 1 0 -5.107679 -0.334453 -3.168010 42 1 0 -3.645423 1.993856 2.318751 43 1 0 3.080921 -1.154962 3.233783 44 1 0 -3.090134 4.364763 -1.060823 45 1 0 5.128714 -1.036435 2.247639 46 1 0 3.098637 -0.057538 -1.406025 47 1 0 7.280442 -0.384479 1.238729 48 1 0 5.271314 0.588755 -2.434052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970453 3.352053 6.051197 2.988021 0.000000 6 N 2.561594 5.333119 8.680151 3.081193 4.857627 7 N 5.886855 4.478108 6.308902 2.866075 1.348681 8 N 7.036569 4.487974 5.890038 4.818900 2.187143 9 N 9.348777 12.825660 15.730302 9.491531 11.204186 10 C 3.804044 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567247 2.871540 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828645 14 C 3.955739 4.168071 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936690 4.327769 5.673031 19 C 6.521845 2.337722 2.341901 4.861447 4.316157 20 C 7.363719 4.107708 2.351667 4.142936 4.603382 21 C 5.810727 3.370372 5.781562 4.225921 1.342661 22 C 1.716613 5.994380 10.117541 5.053995 5.814344 23 C 7.468289 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625233 11.091285 5.126794 6.668624 25 C 7.005990 4.983848 6.182751 4.081640 2.085677 26 C 4.704224 8.717191 12.396078 6.497960 7.813947 27 C 4.970672 8.035785 11.017147 4.839318 6.748338 28 C 6.078994 9.989678 13.496754 7.423087 8.851898 29 C 6.288890 9.399208 12.237384 6.018547 7.924049 30 C 6.759238 10.295627 13.424637 7.217021 8.900575 31 C 8.193567 11.693785 14.689939 8.454179 10.159414 32 H 2.793052 2.401403 6.053976 3.302403 4.046907 33 H 3.272995 3.866165 7.412156 2.532081 2.078995 34 H 3.201768 2.278625 6.433689 3.348215 2.061011 35 H 4.394176 4.992193 6.928189 2.493344 5.182821 36 H 4.823984 3.995744 5.445685 3.096336 5.134607 37 H 3.898088 4.705832 7.069242 3.826667 5.915918 38 H 5.159412 4.537554 6.335159 0.973319 2.545549 39 H 6.413114 4.488339 4.495939 2.344114 3.920999 40 H 6.937537 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437264 42 H 5.662989 2.947744 5.835446 4.871912 2.129291 43 H 2.453564 6.799094 11.075768 6.086032 6.610889 44 H 7.964207 5.983749 6.602391 4.685631 3.126261 45 H 4.431681 8.693547 12.633896 6.992584 8.051810 46 H 4.896166 7.407444 10.088231 3.904024 6.071447 47 H 6.783164 10.854190 14.494491 8.465397 9.768455 48 H 7.114331 9.875743 12.356790 6.181900 8.235049 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911917 12.996067 0.000000 10 C 3.206485 2.970237 4.412253 10.354786 0.000000 11 C 2.485787 4.469585 5.834681 10.038855 1.555997 12 C 3.569771 2.425880 3.601389 10.417803 1.547634 13 C 4.644311 3.297046 4.152893 11.783486 1.531778 14 C 2.988670 5.398570 6.898120 10.051469 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509376 4.078715 4.235927 12.894630 2.562437 17 C 5.449871 3.632752 4.539860 12.152325 2.550115 18 C 1.380113 6.082289 7.829523 6.863216 4.398395 19 C 6.835771 4.971770 4.698917 14.187451 3.855052 20 C 6.786993 4.601455 4.976318 13.505044 3.841220 21 C 6.082156 2.198692 1.321003 12.465551 3.526725 22 C 2.314747 6.482522 7.927567 7.765673 4.756228 23 C 7.360143 5.165634 5.030567 14.438597 4.321718 24 C 2.458449 6.848650 8.758788 5.388414 5.515466 25 C 6.518703 1.322225 1.354964 12.060137 4.072523 26 C 3.738025 8.048932 9.870765 4.831503 6.806510 27 C 2.836380 6.658928 8.752481 4.834542 5.568423 28 C 4.875072 8.933338 10.844044 3.508624 7.908359 29 C 4.220652 7.700024 9.833827 3.510803 6.867606 30 C 5.067736 8.777226 10.827058 2.596135 7.934670 31 C 6.472092 9.932716 12.007798 1.157675 9.263661 32 H 3.327948 4.937272 5.916315 10.937769 2.141638 33 H 3.006856 2.718383 4.206236 9.438056 2.157383 34 H 3.968780 3.301610 3.915499 11.020854 2.200229 35 H 2.738796 5.326828 7.091069 9.249821 2.805835 36 H 4.026970 5.484565 6.791601 11.007371 2.764861 37 H 3.217817 6.406402 7.851377 10.085446 3.493748 38 H 3.786504 2.055906 4.156780 9.704291 1.936180 39 H 5.210822 3.594018 4.926236 11.438430 2.719753 40 H 7.578241 5.772063 5.174908 15.036622 4.716180 41 H 7.525478 5.220673 5.626751 13.909465 4.717079 42 H 6.379048 3.225955 2.153001 13.021763 3.915765 43 H 3.357013 7.311802 8.652285 7.729783 5.766778 44 H 7.255081 2.101720 2.149503 12.309374 4.911042 45 H 4.091179 8.448536 10.111727 5.636387 7.096121 46 H 2.459718 5.889062 8.046420 5.656262 4.778702 47 H 5.841218 9.893394 11.741447 3.485127 8.892297 48 H 4.856239 7.842334 10.040218 3.488462 7.199229 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401293 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875423 5.823866 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798662 2.529243 3.432128 6.006221 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175277 6.508502 24 C 4.935917 5.541425 7.011358 5.306239 3.583362 25 C 5.598206 3.471736 4.012755 6.513959 6.175297 26 C 6.157350 6.691155 8.309988 6.564070 4.720329 27 C 5.214332 5.781967 7.010286 5.352246 4.120681 28 C 7.350060 7.825163 9.412482 7.635528 5.970013 29 C 6.577111 7.061051 8.283001 6.617981 5.506421 30 C 7.530211 7.986243 9.400735 7.658889 6.298234 31 C 8.913864 9.322454 10.708513 8.970381 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178202 2.633799 34 H 2.720569 1.090066 2.898680 4.204957 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442234 2.695896 3.756333 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163579 5.044022 3.425809 5.672597 6.474500 41 H 5.596004 5.740928 3.423491 5.335046 6.995179 42 H 4.941358 2.862580 3.749767 6.234468 5.516272 43 H 4.949678 5.347209 7.150618 5.826813 3.494812 44 H 6.458220 4.454670 4.800698 7.240618 7.035142 45 H 6.334896 6.869294 8.579238 6.860146 4.840880 46 H 4.563478 5.166502 6.154547 4.605461 3.714916 47 H 8.289809 8.737322 10.402406 8.606077 6.867347 48 H 7.047260 7.494761 8.532620 6.957101 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394977 4.195773 6.844019 4.125536 4.816360 22 C 6.639132 7.242886 1.368139 7.993692 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527840 4.169423 7.365612 5.127901 4.803191 26 C 9.115108 9.104218 2.508727 10.477581 10.471187 27 C 8.082055 7.508625 2.482250 9.381050 8.882707 28 C 10.308602 10.096285 3.779179 11.663064 11.475353 29 C 9.404225 8.678852 3.761690 10.685204 10.040845 30 C 10.438475 9.906801 4.267105 11.757771 11.281192 31 C 11.791808 11.131909 5.705548 13.095932 12.495375 32 H 2.764046 3.830453 4.316203 3.979249 4.793519 33 H 4.121998 4.472102 3.631369 5.449172 5.724151 34 H 2.942715 4.213793 4.647517 4.232424 5.214411 35 H 4.574244 3.785099 4.058064 5.594654 4.950632 36 H 3.412985 2.945401 5.332020 4.188505 3.798595 37 H 4.592682 4.580767 4.295307 5.549309 5.534434 38 H 3.968441 2.870966 4.904327 5.021763 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325109 4.699128 7.065758 3.990002 5.210875 43 H 7.553111 8.277427 2.212197 8.898658 9.537212 44 H 5.402693 4.690331 8.109739 5.874965 5.208100 45 H 9.241002 9.497508 2.735849 10.605859 10.838472 46 H 7.309105 6.540170 2.667728 8.563899 7.903988 47 H 11.246875 11.131132 4.656919 12.609904 12.508633 48 H 9.742278 8.761504 4.632127 10.968196 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762555 8.816468 0.000000 24 C 7.899838 2.538231 9.763687 0.000000 25 C 2.088677 7.687374 5.226503 8.133896 0.000000 26 C 8.985696 3.027861 11.067651 1.400670 9.300698 27 C 8.054624 3.765414 9.706145 1.400365 7.938750 28 C 10.055022 4.409331 12.168894 2.421337 10.166381 29 C 9.230036 4.947537 10.940314 2.420662 8.932947 30 C 10.165348 5.206674 12.111587 2.792281 9.999232 31 C 11.424075 6.621079 13.388476 4.230740 11.113280 32 H 4.774789 4.233518 4.826065 5.696569 5.926729 33 H 3.249325 3.803004 6.104450 4.653468 3.886818 34 H 2.645640 4.415171 5.193471 5.933273 4.133565 35 H 6.317834 4.859049 5.719942 4.845700 6.504871 36 H 5.992178 5.799844 4.319986 6.366727 6.458011 37 H 6.879286 4.684979 5.937877 5.333981 7.534755 38 H 3.772079 5.613354 5.072847 5.600868 3.255333 39 H 4.693310 7.213743 3.374146 7.351669 4.260221 40 H 4.572989 8.508074 2.162195 9.974881 5.821323 41 H 5.656989 9.384786 2.140186 9.782838 5.324195 42 H 1.081181 6.834391 4.883703 8.236843 3.149607 43 H 7.532321 1.079745 9.785386 2.942396 8.471188 44 H 3.132568 8.540009 5.760990 8.749206 1.080316 45 H 9.138121 2.733510 11.313527 2.160887 9.675605 46 H 7.405563 4.024593 8.792392 2.144887 7.173905 47 H 10.932657 5.075905 13.164976 3.406416 11.105799 48 H 9.554991 5.889513 11.091884 3.405840 9.031002 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144737 8.076388 7.523522 8.388892 33 H 5.760545 4.917463 6.853088 6.159292 7.024212 34 H 6.967835 6.392498 8.195935 7.711674 8.523423 35 H 6.165436 4.640022 7.103103 5.822134 6.956038 36 H 7.644279 6.331749 8.697800 7.564948 8.663205 37 H 6.465377 5.532866 7.557288 6.772900 7.691351 38 H 6.941314 5.232786 7.797631 6.318440 7.526719 39 H 8.742540 6.938319 9.626660 8.016563 9.304290 40 H 11.146380 10.215080 12.380330 11.546063 12.563440 41 H 11.163747 9.421690 12.094711 10.501223 11.793721 42 H 9.252977 8.554391 10.402819 9.785245 10.644393 43 H 2.922141 4.302865 4.253105 5.302096 5.281335 44 H 9.922118 8.409860 10.686340 9.294026 10.398773 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348084 3.339766 0.000000 34 H 9.900866 2.572271 1.783362 0.000000 35 H 8.204484 3.061781 4.242454 4.689391 0.000000 36 H 9.946370 2.508470 4.738243 4.531343 1.778360 37 H 9.003861 2.491294 4.902253 4.834512 1.775070 38 H 8.704710 4.038027 2.551193 3.500766 3.436630 39 H 10.460691 4.280403 4.511958 4.671559 3.440653 40 H 13.928094 4.518466 6.127564 4.698529 6.484039 41 H 12.944109 5.765785 6.580100 6.222928 5.499928 42 H 11.950328 4.682621 3.642104 2.538436 6.704345 43 H 6.624268 5.171126 4.619716 5.177143 5.921568 44 H 11.423821 6.866484 4.775616 5.185165 7.119678 45 H 4.588547 6.831626 5.976348 6.978655 6.622317 46 H 4.604824 5.577369 4.406093 5.887830 3.796938 47 H 2.671638 8.955061 7.753285 9.039983 8.118695 48 H 2.672689 8.057875 6.640614 8.249635 6.050703 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792832 0.000000 39 H 3.058454 4.609621 2.411440 0.000000 40 H 5.016281 6.225304 5.995517 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217114 6.996840 4.581957 5.353551 4.200171 43 H 6.845619 5.663561 6.590823 8.268687 9.346254 44 H 7.142185 8.295280 3.774004 4.624587 6.596614 45 H 7.947796 6.665707 7.467772 9.247818 11.186738 46 H 5.509390 4.938296 4.305960 5.913606 9.449608 47 H 9.680467 8.464423 8.834284 10.687379 13.290134 48 H 7.817158 7.195437 6.406382 7.993924 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137081 0.000000 43 H 10.426378 7.483051 0.000000 44 H 5.531126 4.165461 9.327000 0.000000 45 H 11.601973 9.282952 2.275957 10.376335 0.000000 46 H 8.397910 7.972737 4.767858 7.614250 4.292868 47 H 13.148665 11.233764 4.712734 11.635810 2.464322 48 H 10.445788 10.201551 6.321607 9.276735 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185564637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2256 2121. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000106 -0.000003031 -0.000001705 2 9 0.000000039 -0.000002302 -0.000000990 3 9 0.000000095 0.000001181 -0.000001130 4 8 -0.000000028 0.000001390 0.000000483 5 7 -0.000000097 -0.000001024 0.000002421 6 7 -0.000000039 -0.000000229 -0.000001091 7 7 -0.000000299 0.000000239 0.000003256 8 7 -0.000000321 -0.000001169 0.000004161 9 7 -0.000000029 0.000002627 0.000001248 10 6 0.000000003 0.000000024 -0.000000155 11 6 0.000000134 -0.000000415 -0.000001674 12 6 -0.000000128 -0.000001365 0.000001048 13 6 0.000000062 0.000000332 -0.000000370 14 6 0.000000198 0.000001024 -0.000002785 15 6 0.000000065 -0.000000992 -0.000001500 16 6 0.000000044 -0.000000865 -0.000000857 17 6 0.000000017 0.000001817 -0.000000232 18 6 0.000000076 -0.000001075 -0.000000897 19 6 0.000000041 -0.000000598 -0.000001079 20 6 0.000000087 0.000002127 -0.000000464 21 6 -0.000000252 -0.000001885 0.000002954 22 6 -0.000000018 -0.000002618 -0.000001178 23 6 0.000000064 0.000000905 -0.000000950 24 6 0.000000052 -0.000000315 -0.000000456 25 6 -0.000000132 0.000000040 0.000004176 26 6 0.000000073 -0.000001056 -0.000000526 27 6 0.000000034 0.000001246 0.000000013 28 6 0.000000048 -0.000000243 -0.000000287 29 6 0.000000147 0.000002005 0.000000525 30 6 0.000000026 0.000001213 0.000000452 31 6 -0.000000179 0.000001937 0.000000939 32 1 0.000000113 -0.000001352 -0.000002236 33 1 -0.000000131 -0.000001326 0.000001424 34 1 -0.000000062 -0.000002434 0.000000556 35 1 0.000000166 0.000001903 -0.000002293 36 1 0.000000206 0.000001437 -0.000003001 37 1 0.000000259 0.000000647 -0.000003922 38 1 -0.000000059 0.000001459 0.000001525 39 1 0.000000026 0.000002753 0.000000081 40 1 0.000000058 -0.000001556 -0.000001410 41 1 0.000000080 0.000003291 -0.000000359 42 1 -0.000000170 -0.000003000 0.000002407 43 1 0.000000022 -0.000003562 -0.000001154 44 1 -0.000000319 0.000000988 0.000005146 45 1 0.000000002 -0.000002258 -0.000000977 46 1 -0.000000008 0.000001834 0.000000116 47 1 -0.000000051 -0.000000924 -0.000000194 48 1 -0.000000021 0.000003179 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001473 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 0.000000038 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 90 Trust test= 0.00D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00295 0.00402 0.00627 0.00734 Eigenvalues --- 0.00899 0.01091 0.01313 0.01466 0.01514 Eigenvalues --- 0.01734 0.01836 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02285 0.02319 0.02486 Eigenvalues --- 0.02511 0.02786 0.02829 0.03823 0.04062 Eigenvalues --- 0.04759 0.04906 0.05227 0.05546 0.05651 Eigenvalues --- 0.05719 0.05893 0.06095 0.06778 0.06991 Eigenvalues --- 0.07630 0.08282 0.08328 0.09297 0.12670 Eigenvalues --- 0.14642 0.15624 0.15933 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16055 0.16101 0.16195 0.16452 0.17343 Eigenvalues --- 0.17681 0.19659 0.21153 0.22029 0.22295 Eigenvalues --- 0.22636 0.23076 0.23469 0.24062 0.24115 Eigenvalues --- 0.24419 0.24681 0.24936 0.25009 0.25226 Eigenvalues --- 0.25661 0.25869 0.26055 0.26586 0.27759 Eigenvalues --- 0.28670 0.28977 0.29398 0.30470 0.31644 Eigenvalues --- 0.32723 0.33477 0.34079 0.34353 0.34498 Eigenvalues --- 0.34566 0.34578 0.34727 0.34974 0.35251 Eigenvalues --- 0.35472 0.35485 0.35541 0.35595 0.35623 Eigenvalues --- 0.35700 0.35866 0.36015 0.36151 0.36308 Eigenvalues --- 0.37396 0.40201 0.40952 0.42275 0.42607 Eigenvalues --- 0.43070 0.44047 0.44921 0.45943 0.46657 Eigenvalues --- 0.46725 0.46794 0.47481 0.47532 0.47773 Eigenvalues --- 0.48079 0.49673 0.50423 0.50916 0.52764 Eigenvalues --- 0.52994 0.53865 0.56228 0.57050 0.62437 Eigenvalues --- 0.64669 0.68119 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.98977860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55761110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 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A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.728305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744506 -1.571610 2.611199 2 9 0 -3.549514 -0.897114 1.751080 3 9 0 -6.947305 -0.978514 -1.464749 4 8 0 -0.786417 0.288425 -1.238386 5 7 0 -2.180506 2.002253 0.773476 6 7 0 1.563252 -1.046940 0.241360 7 7 0 -1.974243 2.736700 -0.338721 8 7 0 -3.798829 3.473477 0.762292 9 7 0 8.678220 0.816160 -1.719432 10 6 0 -1.504054 -0.188481 -0.127724 11 6 0 -0.870766 -1.550167 0.279563 12 6 0 -1.369820 0.828195 1.031380 13 6 0 -2.977511 -0.400400 -0.488775 14 6 0 -0.778389 -2.495470 -0.920816 15 6 0 0.492166 -1.365288 0.895429 16 6 0 -3.933656 -0.749677 0.462340 17 6 0 -3.426586 -0.254431 -1.801823 18 6 0 2.659906 -0.941235 1.072556 19 6 0 -5.271458 -0.949366 0.170851 20 6 0 -4.760821 -0.446792 -2.148049 21 6 0 -3.278434 2.444691 1.407148 22 6 0 2.403252 -1.186843 2.393772 23 6 0 -5.659427 -0.790773 -1.151131 24 6 0 3.963364 -0.574837 0.487435 25 6 0 -2.968116 3.607889 -0.299675 26 6 0 5.148906 -0.668116 1.227479 27 6 0 4.018639 -0.123143 -0.836929 28 6 0 6.363529 -0.309295 0.665101 29 6 0 5.229487 0.236614 -1.409426 30 6 0 6.405816 0.145881 -0.657914 31 6 0 7.664665 0.517255 -1.246597 32 1 0 -1.528616 -1.982824 1.041183 33 1 0 -0.322127 1.130779 1.103901 34 1 0 -1.694202 0.405374 1.982297 35 1 0 -0.109018 -2.071969 -1.670145 36 1 0 -1.764324 -2.646633 -1.366352 37 1 0 -0.385602 -3.463931 -0.603928 38 1 0 -1.010278 1.228960 -1.350768 39 1 0 -2.700475 0.008078 -2.562266 40 1 0 -5.980412 -1.215585 0.944482 41 1 0 -5.107697 -0.334454 -3.168001 42 1 0 -3.645380 1.993874 2.318777 43 1 0 3.080912 -1.154991 3.233778 44 1 0 -3.090136 4.364763 -1.060816 45 1 0 5.128699 -1.036371 2.247666 46 1 0 3.098647 -0.057597 -1.406046 47 1 0 7.280427 -0.384409 1.238763 48 1 0 5.271325 0.588704 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430954 0.000000 3 F 8.725197 4.679014 0.000000 4 O 4.541229 4.239942 6.293879 0.000000 5 N 4.970455 3.352047 6.051197 2.988022 0.000000 6 N 2.561594 5.333111 8.680153 3.081199 4.857617 7 N 5.886863 4.478097 6.308891 2.866073 1.348680 8 N 7.036565 4.487976 5.890063 4.818910 2.187143 9 N 9.348777 12.825647 15.730313 9.491536 11.204166 10 C 3.804046 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125305 6.347735 2.385730 3.818254 12 C 3.567249 2.871537 6.372064 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168081 6.375934 2.801962 5.006602 15 C 1.746457 4.157704 7.814459 2.987090 4.300974 16 C 5.213288 1.352832 3.584427 3.724948 3.277721 17 C 6.213512 3.612655 3.610177 2.753661 3.643831 18 C 2.536445 6.246537 9.936690 4.327777 5.673020 19 C 6.521833 2.337722 2.341901 4.861447 4.316154 20 C 7.363714 4.107708 2.351667 4.142937 4.603385 21 C 5.810720 3.370377 5.781586 4.225930 1.342661 22 C 1.716613 5.994365 10.117534 5.054006 5.814339 23 C 7.468279 3.589690 1.338743 4.991845 4.858806 24 C 3.983087 7.625220 11.091288 5.126801 6.668609 25 C 7.005994 4.983841 6.182753 4.081645 2.085677 26 C 4.704224 8.717172 12.396078 6.497962 7.813915 27 C 4.970674 8.035780 11.017157 4.839331 6.748342 28 C 6.078994 9.989660 13.496756 7.423090 8.851867 29 C 6.288892 9.399202 12.237396 6.018558 7.924049 30 C 6.759239 10.295615 13.424645 7.217027 8.900558 31 C 8.193568 11.693772 14.689949 8.454184 10.159396 32 H 2.793050 2.401405 6.053968 3.302403 4.046908 33 H 3.273005 3.866163 7.412157 2.532081 2.078996 34 H 3.201762 2.278622 6.433690 3.348215 2.061010 35 H 4.394174 4.992201 6.928203 2.493340 5.182821 36 H 4.823983 3.995760 5.445695 3.096327 5.134608 37 H 3.898084 4.705841 7.069246 3.826665 5.915918 38 H 5.159423 4.537551 6.335157 0.973319 2.545550 39 H 6.413115 4.488339 4.495939 2.344115 3.921004 40 H 6.937522 2.580948 2.606813 5.831341 4.982269 41 H 8.317331 5.190557 2.588443 4.773349 5.437268 42 H 5.662975 2.947759 5.835483 4.871923 2.129291 43 H 2.453563 6.799076 11.075759 6.086044 6.610885 44 H 7.964214 5.983740 6.602388 4.685636 3.126261 45 H 4.431680 8.693524 12.633892 6.992584 8.051767 46 H 4.896169 7.407447 10.088245 3.904044 6.071471 47 H 6.783163 10.854167 14.494492 8.465397 9.768414 48 H 7.114333 9.875742 12.356806 6.181913 8.235060 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032599 2.254814 0.000000 9 N 7.611742 10.911911 12.996039 0.000000 10 C 3.206484 2.970232 4.412262 10.354784 0.000000 11 C 2.485787 4.469583 5.834688 10.038855 1.555997 12 C 3.569758 2.425880 3.601390 10.417784 1.547634 13 C 4.644312 3.297038 4.152909 11.783488 1.531778 14 C 2.988674 5.398565 6.898133 10.051475 2.545149 15 C 1.294749 4.942935 6.468694 8.866098 2.533103 16 C 5.509373 4.078704 4.235939 12.894627 2.562437 17 C 5.449876 3.632745 4.539885 12.152337 2.550116 18 C 1.380113 6.082289 7.829508 6.863216 4.398394 19 C 6.835770 4.971758 4.698933 14.187451 3.855052 20 C 6.786998 4.601447 4.976347 13.505058 3.841220 21 C 6.082144 2.198692 1.321003 12.465520 3.526734 22 C 2.314747 6.482528 7.927554 7.765674 4.756228 23 C 7.360145 5.165623 5.030591 14.438606 4.321718 24 C 2.458449 6.848648 8.758768 5.388414 5.515464 25 C 6.518699 1.322225 1.354963 12.060124 4.072526 26 C 3.738028 8.048913 9.870721 4.831503 6.806504 27 C 2.836377 6.658945 8.752485 4.834542 5.568427 28 C 4.875074 8.933319 10.844000 3.508623 7.908352 29 C 4.220650 7.700037 9.833826 3.510802 6.867609 30 C 5.067736 8.777221 10.827034 2.596134 7.934667 31 C 6.472092 9.932710 12.007772 1.157675 9.263658 32 H 3.327948 4.937269 5.916322 10.937769 2.141638 33 H 3.006840 2.718387 4.206232 9.438031 2.157382 34 H 3.968763 3.301610 3.915498 11.020829 2.200229 35 H 2.738799 5.326824 7.091081 9.249826 2.805836 36 H 4.026973 5.484556 6.791618 11.007376 2.764860 37 H 3.217823 6.406398 7.851388 10.085455 3.493748 38 H 3.786509 2.055905 4.156789 9.704294 1.936179 39 H 5.210830 3.594015 4.926262 11.438447 2.719753 40 H 7.578237 5.772050 5.174920 15.036619 4.716179 41 H 7.525486 5.220666 5.626783 13.909485 4.717079 42 H 6.379033 3.225955 2.153001 13.021723 3.915778 43 H 3.357013 7.311812 8.652271 7.729785 5.766780 44 H 7.255081 2.101720 2.149503 12.309369 4.911044 45 H 4.091185 8.448506 10.111667 5.636385 7.096112 46 H 2.459712 5.889099 8.046449 5.656262 4.778713 47 H 5.841220 9.893366 11.741389 3.485127 8.892288 48 H 4.856236 7.842359 10.040234 3.488463 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899693 3.067917 0.000000 15 C 1.507002 2.880424 3.858198 2.488045 0.000000 16 C 3.171040 3.063779 1.393136 3.862204 4.489370 17 C 3.541655 3.664616 1.395375 3.579298 4.885263 18 C 3.669507 4.401280 5.874583 4.267441 2.215918 19 C 4.442845 4.372987 2.449217 4.875432 5.823862 20 C 4.716277 4.820088 2.436296 4.643592 6.140054 21 C 4.798668 2.529243 3.432146 6.006233 5.384721 22 C 3.914214 4.489161 6.154688 4.777221 2.434979 23 C 5.055180 5.077908 2.789943 5.175284 6.508500 24 C 4.935918 5.541410 7.011359 5.306244 3.583362 25 C 5.598208 3.471736 4.012758 6.513962 6.175298 26 C 6.157353 6.691127 8.309985 6.564086 4.720331 27 C 5.214330 5.781965 7.010292 5.352239 4.120680 28 C 7.350063 7.825135 9.412479 7.635542 5.970015 29 C 6.577109 7.061046 8.283007 6.617976 5.506420 30 C 7.530212 7.986225 9.400737 7.658894 6.298235 31 C 8.913864 9.322435 10.708515 8.970386 7.718613 32 H 1.095456 2.815518 2.635173 2.162194 2.118054 33 H 2.857973 1.092922 3.454300 4.178198 2.633796 34 H 2.720568 1.090066 2.898681 4.204958 3.016078 35 H 2.157289 4.159184 3.523922 1.090369 2.728184 36 H 2.170188 4.240186 2.699542 1.092437 3.442273 37 H 2.162968 4.697367 4.014532 1.092069 2.724491 38 H 3.225057 2.442235 2.695895 3.756329 3.746046 39 H 3.721822 3.918868 2.131423 3.557601 4.902524 40 H 5.163579 5.044021 3.425809 5.672608 6.474495 41 H 5.596003 5.740930 3.423491 5.335048 6.995180 42 H 4.941367 2.862581 3.749793 6.234485 5.516265 43 H 4.949678 5.347205 7.150615 5.826813 3.494812 44 H 6.458221 4.454670 4.800697 7.240619 7.035145 45 H 6.334903 6.869258 8.579231 6.860170 4.840885 46 H 4.563472 5.166514 6.154559 4.605441 3.714914 47 H 8.289813 8.737287 10.402400 8.606096 6.867349 48 H 7.047256 7.494762 8.532629 6.957089 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624509 6.766029 0.000000 19 C 1.383674 2.788894 7.982460 0.000000 20 C 2.755008 1.391782 8.104564 2.427061 0.000000 21 C 3.394991 4.195797 6.844000 4.125554 4.816386 22 C 6.639123 7.242888 1.368139 7.993682 8.514679 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898995 7.743043 1.474997 9.247834 9.114470 25 C 4.527837 4.169432 7.365607 5.127899 4.803199 26 C 9.115098 9.104222 2.508728 10.477573 10.471192 27 C 8.082057 7.508638 2.482250 9.381054 8.882720 28 C 10.308593 10.096291 3.779179 11.663057 11.475360 29 C 9.404227 8.678866 3.761690 10.685209 10.040860 30 C 10.438471 9.906811 4.267106 11.757770 11.281204 31 C 11.791804 11.131920 5.705548 13.095932 12.495388 32 H 2.764043 3.830446 4.316202 3.979244 4.793511 33 H 4.121997 4.472104 3.631355 5.449171 5.724152 34 H 2.942714 4.213795 4.647498 4.232425 5.214413 35 H 4.574255 3.785108 4.058067 5.594666 4.950643 36 H 3.412998 2.945400 5.332022 4.188520 3.798598 37 H 4.592688 4.580766 4.295313 5.549316 5.534435 38 H 3.968438 2.870966 4.904335 5.021761 4.184540 39 H 3.353083 1.083707 6.545748 3.872542 2.150234 40 H 2.153773 3.871438 8.645621 1.082586 3.412065 41 H 3.837989 2.167713 8.870522 3.398951 1.083164 42 H 3.325136 4.699159 7.065732 3.990034 5.210911 43 H 7.553100 8.277429 2.212197 8.898646 9.537211 44 H 5.402687 4.690336 8.109739 5.874958 5.208103 45 H 9.240988 9.497510 2.735850 10.605847 10.838474 46 H 7.309113 6.540187 2.667729 8.563908 7.904004 47 H 11.246862 11.131136 4.656919 12.609894 12.508639 48 H 9.742284 8.761521 4.632128 10.968204 10.089500 21 22 23 24 25 21 C 0.000000 22 C 6.814912 0.000000 23 C 4.762578 8.816462 0.000000 24 C 7.899814 2.538232 9.763689 0.000000 25 C 2.088677 7.687373 5.226506 8.133888 0.000000 26 C 8.985650 3.027859 11.067651 1.400670 9.300669 27 C 8.054622 3.765417 9.706154 1.400365 7.938765 28 C 10.054976 4.409330 12.168895 2.421337 10.166352 29 C 9.230029 4.947540 10.940325 2.420662 8.932958 30 C 10.165319 5.206675 12.111593 2.792281 9.999222 31 C 11.424045 6.621081 13.388484 4.230740 11.113268 32 H 4.774797 4.233517 4.826058 5.696569 5.926730 33 H 3.249320 3.803003 6.104450 4.653449 3.886818 34 H 2.645639 4.415155 5.193472 5.933251 4.133564 35 H 6.317844 4.859050 5.719955 4.845704 6.504876 36 H 5.992196 5.799845 4.319996 6.366731 6.458014 37 H 6.879296 4.684980 5.937881 5.333989 7.534758 38 H 3.772086 5.613366 5.072846 5.600874 3.255338 39 H 4.693332 7.213749 3.374146 7.351681 4.260233 40 H 4.573004 8.508060 2.162196 9.974874 5.821319 41 H 5.657017 9.384788 2.140186 9.782849 5.324206 42 H 1.081181 6.834365 4.883739 8.236812 3.149606 43 H 7.532302 1.079745 9.785378 2.942397 8.471189 44 H 3.132568 8.540013 5.760987 8.749204 1.080316 45 H 9.138061 2.733505 11.313523 2.160888 9.675562 46 H 7.405584 4.024598 8.792405 2.144887 7.173942 47 H 10.932598 5.075902 13.164974 3.406415 11.105758 48 H 9.554997 5.889517 11.091898 3.405840 9.031028 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398839 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144734 8.076391 7.523520 8.388893 33 H 5.760511 4.917458 6.853055 6.159283 7.024189 34 H 6.967801 6.392489 8.195900 7.711662 8.523399 35 H 6.165451 4.640014 7.103116 5.822128 6.956043 36 H 7.644294 6.331741 8.697813 7.564943 8.663210 37 H 6.465401 5.532856 7.557310 6.772894 7.691360 38 H 6.941311 5.232803 7.797628 6.318455 7.526723 39 H 8.742550 6.938336 9.626671 8.016581 9.304305 40 H 11.146368 10.215081 12.380319 11.546064 12.563435 41 H 11.163757 9.421707 12.094724 10.501242 11.793738 42 H 9.252923 8.554381 10.402764 9.785230 10.644356 43 H 2.922136 4.302871 4.253102 5.302102 5.281337 44 H 9.922095 8.409882 10.686318 9.294045 10.398769 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348060 3.339771 0.000000 34 H 9.900842 2.572276 1.783362 0.000000 35 H 8.204488 3.061781 4.242445 4.689389 0.000000 36 H 9.946374 2.508470 4.738240 4.531347 1.778360 37 H 9.003870 2.491294 4.902251 4.834512 1.775070 38 H 8.704713 4.038027 2.551194 3.500766 3.436627 39 H 10.460707 4.280396 4.511960 4.671561 3.440658 40 H 13.928090 4.518462 6.127563 4.698528 6.484052 41 H 12.944128 5.765776 6.580102 6.222931 5.499939 42 H 11.950290 4.682634 3.642097 2.538434 6.704359 43 H 6.624270 5.171124 4.619718 5.177128 5.921568 44 H 11.423816 6.866484 4.775618 5.185164 7.119682 45 H 4.588546 6.831633 5.976307 6.978612 6.622340 46 H 4.604824 5.577364 4.406105 5.887835 3.796914 47 H 2.671638 8.955065 7.753245 9.039942 8.118713 48 H 2.672689 8.057871 6.640613 8.249631 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792829 0.000000 39 H 3.058444 4.609617 2.411441 0.000000 40 H 5.016298 6.225313 5.995515 4.955059 0.000000 41 H 4.446375 6.218221 4.747151 2.505785 4.295409 42 H 6.217141 6.996855 4.581966 5.353579 4.200201 43 H 6.845619 5.663560 6.590836 8.268694 9.346237 44 H 7.142184 8.295281 3.774008 4.624597 6.596605 45 H 7.947819 6.665745 7.467764 9.247826 11.186722 46 H 5.509371 4.938269 4.305990 5.913626 9.449615 47 H 9.680485 8.464453 8.834276 10.687389 13.290120 48 H 7.817145 7.195420 6.406403 7.993945 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137117 0.000000 43 H 10.426379 7.483020 0.000000 44 H 5.531133 4.165460 9.327007 0.000000 45 H 11.601980 9.282883 2.275943 10.376297 0.000000 46 H 8.397930 7.972750 4.767867 7.614295 4.292869 47 H 13.148676 11.233696 4.712728 11.635775 2.464320 48 H 10.445811 10.201550 6.321615 9.276769 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891416 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184900400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3049 1995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000187 -0.000003015 -0.000001562 2 9 -0.000000009 -0.000002337 -0.000001034 3 9 0.000000113 0.000001192 -0.000001153 4 8 0.000000052 0.000001340 0.000000507 5 7 0.000000091 -0.000001060 0.000002681 6 7 0.000000334 -0.000000135 -0.000001240 7 7 -0.000000272 0.000000413 0.000003321 8 7 -0.000000362 -0.000001382 0.000004064 9 7 0.000000113 0.000002660 0.000001130 10 6 -0.000000091 0.000000056 -0.000000239 11 6 0.000000092 -0.000000503 -0.000001718 12 6 -0.000000181 -0.000001383 0.000001033 13 6 0.000000093 0.000000316 -0.000000219 14 6 0.000000231 0.000001079 -0.000002736 15 6 -0.000000215 -0.000001074 -0.000001438 16 6 -0.000000059 -0.000000841 -0.000000978 17 6 0.000000096 0.000001817 -0.000000120 18 6 0.000000266 -0.000001106 -0.000000838 19 6 0.000000215 -0.000000592 -0.000000989 20 6 0.000000060 0.000002142 -0.000000499 21 6 -0.000000492 -0.000001826 0.000002888 22 6 -0.000000070 -0.000002528 -0.000001401 23 6 -0.000000020 0.000000847 -0.000000875 24 6 -0.000000115 -0.000000259 -0.000000569 25 6 -0.000000175 0.000000230 0.000004097 26 6 -0.000000304 -0.000001181 -0.000000527 27 6 0.000000014 0.000001174 0.000000405 28 6 0.000000258 -0.000000310 -0.000000089 29 6 -0.000000224 0.000002058 0.000000346 30 6 -0.000000108 0.000001160 0.000000484 31 6 0.000000072 0.000002005 0.000000919 32 1 0.000000136 -0.000001357 -0.000002237 33 1 -0.000000101 -0.000001359 0.000001417 34 1 -0.000000021 -0.000002428 0.000000545 35 1 0.000000160 0.000001894 -0.000002299 36 1 0.000000204 0.000001457 -0.000002999 37 1 0.000000256 0.000000626 -0.000003893 38 1 -0.000000093 0.000001460 0.000001511 39 1 0.000000033 0.000002771 0.000000030 40 1 0.000000043 -0.000001550 -0.000001463 41 1 0.000000070 0.000003295 -0.000000381 42 1 -0.000000109 -0.000003050 0.000002373 43 1 -0.000000040 -0.000003559 -0.000001193 44 1 -0.000000271 0.000000984 0.000005140 45 1 0.000000038 -0.000002275 -0.000001040 46 1 0.000000037 0.000001858 0.000000126 47 1 0.000000027 -0.000000935 -0.000000217 48 1 0.000000042 0.000003211 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001478 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 0.000000070 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 91 DE= -3.96D-11 DEPred=-8.73D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00222 0.00285 0.00390 0.00605 0.00728 Eigenvalues --- 0.00887 0.01090 0.01302 0.01465 0.01514 Eigenvalues --- 0.01725 0.01835 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02285 0.02319 0.02481 Eigenvalues --- 0.02510 0.02784 0.02827 0.03817 0.04061 Eigenvalues --- 0.04768 0.04906 0.05227 0.05546 0.05651 Eigenvalues --- 0.05717 0.05894 0.06093 0.06701 0.06940 Eigenvalues --- 0.07628 0.08284 0.08318 0.09294 0.12664 Eigenvalues --- 0.14640 0.15611 0.15931 0.15997 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16059 0.16098 0.16196 0.16450 0.17326 Eigenvalues --- 0.17691 0.19642 0.21151 0.22028 0.22290 Eigenvalues --- 0.22635 0.23051 0.23460 0.24066 0.24108 Eigenvalues --- 0.24420 0.24708 0.24936 0.25012 0.25224 Eigenvalues --- 0.25637 0.25896 0.26030 0.26584 0.27736 Eigenvalues --- 0.28634 0.28969 0.29394 0.30427 0.31639 Eigenvalues --- 0.32679 0.33484 0.34073 0.34364 0.34499 Eigenvalues --- 0.34566 0.34578 0.34737 0.34987 0.35252 Eigenvalues --- 0.35472 0.35487 0.35545 0.35595 0.35622 Eigenvalues --- 0.35700 0.35860 0.36028 0.36145 0.36317 Eigenvalues --- 0.37355 0.40178 0.40969 0.42278 0.42631 Eigenvalues --- 0.43061 0.44028 0.44887 0.45946 0.46662 Eigenvalues --- 0.46709 0.46781 0.47464 0.47534 0.47794 Eigenvalues --- 0.48077 0.49647 0.50300 0.50806 0.52728 Eigenvalues --- 0.52936 0.53861 0.56162 0.57037 0.62445 Eigenvalues --- 0.64720 0.68188 1.30043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.93624911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22064970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07816 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00001 -0.00001 3.12556 D5 -2.88204 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80308 D7 1.32070 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02905 -0.00000 0.00000 -0.00002 -0.00002 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02208 -0.00000 0.00000 -0.00002 -0.00002 -1.02210 D11 1.05278 -0.00000 0.00000 -0.00002 -0.00002 1.05277 D12 3.12417 -0.00000 0.00000 -0.00002 -0.00002 3.12415 D13 1.96266 -0.00000 0.00000 -0.00004 -0.00004 1.96261 D14 -2.24566 -0.00000 0.00000 -0.00004 -0.00004 -2.24571 D15 -0.17428 -0.00000 0.00000 -0.00004 -0.00004 -0.17432 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01889 0.00000 0.00000 0.00002 0.00002 -3.01886 D19 0.12803 0.00000 0.00000 0.00003 0.00003 0.12805 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13131 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 -0.00000 0.00000 -0.00001 -0.00001 -0.90952 D31 1.23912 -0.00000 0.00000 -0.00001 -0.00001 1.23911 D32 -2.99361 0.00000 0.00000 -0.00001 -0.00001 -2.99362 D33 -2.97547 -0.00000 0.00000 -0.00001 -0.00001 -2.97548 D34 -0.82684 -0.00000 0.00000 -0.00001 -0.00001 -0.82686 D35 1.22361 -0.00000 0.00000 -0.00001 -0.00001 1.22360 D36 1.18434 -0.00000 0.00000 -0.00001 -0.00001 1.18433 D37 -2.95021 -0.00000 0.00000 -0.00001 -0.00001 -2.95023 D38 -0.89976 0.00000 0.00000 -0.00001 -0.00001 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25912 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91259 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03555 D49 0.10957 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21684 -0.00000 0.00000 -0.00001 -0.00001 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 -0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86274 0.00000 0.00000 -0.00001 -0.00001 1.86273 D64 -1.27690 -0.00000 0.00000 -0.00001 -0.00001 -1.27691 D65 -2.26086 0.00000 0.00000 -0.00001 -0.00001 -2.26087 D66 0.88268 -0.00000 0.00000 -0.00001 -0.00001 0.88267 D67 -0.17235 -0.00000 0.00000 -0.00001 -0.00001 -0.17235 D68 2.97120 -0.00000 0.00000 -0.00001 -0.00001 2.97119 D69 0.00876 -0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00001 0.00001 -3.12532 D87 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00684 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95278 0.00000 0.00000 0.00007 0.00007 -2.95272 D90 0.18917 0.00000 0.00000 0.00007 0.00007 0.18923 D91 0.19858 0.00000 0.00000 0.00007 0.00007 0.19865 D92 -2.94266 0.00000 0.00000 0.00007 0.00007 -2.94259 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 0.00001 0.00001 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00001 -0.00001 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.954616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571572 2.611219 2 9 0 -3.549523 -0.897118 1.751081 3 9 0 -6.947292 -0.978524 -1.464772 4 8 0 -0.786409 0.288432 -1.238365 5 7 0 -2.180520 2.002260 0.773480 6 7 0 1.563256 -1.046936 0.241369 7 7 0 -1.974236 2.736714 -0.338709 8 7 0 -3.798877 3.473446 0.762244 9 7 0 8.678223 0.816134 -1.719458 10 6 0 -1.504053 -0.188474 -0.127707 11 6 0 -0.870762 -1.550158 0.279586 12 6 0 -1.369831 0.828206 1.031395 13 6 0 -2.977506 -0.400398 -0.488769 14 6 0 -0.778387 -2.495468 -0.920786 15 6 0 0.492171 -1.365272 0.895447 16 6 0 -3.933657 -0.749681 0.462338 17 6 0 -3.426573 -0.254429 -1.801820 18 6 0 2.659913 -0.941224 1.072562 19 6 0 -5.271456 -0.949373 0.170840 20 6 0 -4.760805 -0.446794 -2.148056 21 6 0 -3.278481 2.444671 1.407115 22 6 0 2.403262 -1.186812 2.393781 23 6 0 -5.659417 -0.790780 -1.151145 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968130 3.607880 -0.299695 26 6 0 5.148922 -0.668185 1.227450 27 6 0 4.018632 -0.123081 -0.836911 28 6 0 6.363546 -0.309370 0.665066 29 6 0 5.229479 0.236671 -1.409413 30 6 0 6.405820 0.145869 -0.657927 31 6 0 7.664669 0.517235 -1.246616 32 1 0 -1.528609 -1.982810 1.041211 33 1 0 -0.322140 1.130794 1.103923 34 1 0 -1.694218 0.405386 1.982311 35 1 0 -0.109019 -2.071971 -1.670120 36 1 0 -1.764323 -2.646635 -1.366318 37 1 0 -0.385598 -3.463926 -0.603893 38 1 0 -1.010269 1.228967 -1.350749 39 1 0 -2.700458 0.008084 -2.562257 40 1 0 -5.980415 -1.215596 0.944464 41 1 0 -5.107674 -0.334454 -3.168010 42 1 0 -3.645446 1.993843 2.318730 43 1 0 3.080926 -1.154944 3.233785 44 1 0 -3.090141 4.364754 -1.060838 45 1 0 5.128724 -1.036495 2.247618 46 1 0 3.098631 -0.057483 -1.406007 47 1 0 7.280453 -0.384539 1.238707 48 1 0 5.271308 0.588808 -2.434035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541216 4.239943 6.293879 0.000000 5 N 4.970452 3.352054 6.051195 2.988021 0.000000 6 N 2.561594 5.333121 8.680151 3.081192 4.857632 7 N 5.886851 4.478112 6.308905 2.866077 1.348681 8 N 7.036571 4.487962 5.890005 4.818891 2.187143 9 N 9.348775 12.825663 15.730300 9.491531 11.204192 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612654 3.610177 2.753660 3.643825 18 C 2.536445 6.246553 9.936691 4.327767 5.673035 19 C 6.521848 2.337722 2.341901 4.861447 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603380 21 C 5.810729 3.370361 5.781537 4.225914 1.342661 22 C 1.716613 5.994384 10.117543 5.053992 5.814345 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625236 11.091285 5.126792 6.668629 25 C 7.005989 4.983844 6.182736 4.081635 2.085677 26 C 4.704224 8.717199 12.396079 6.497962 7.813967 27 C 4.970670 8.035783 11.017145 4.839311 6.748327 28 C 6.078994 9.989686 13.496754 7.423090 8.851917 29 C 6.288889 9.399207 12.237382 6.018542 7.924040 30 C 6.759237 10.295630 13.424636 7.217020 8.900581 31 C 8.193566 11.693788 14.689938 8.454178 10.159420 32 H 2.793053 2.401403 6.053979 3.302403 4.046906 33 H 3.272992 3.866167 7.412156 2.532080 2.078995 34 H 3.201767 2.278627 6.433690 3.348216 2.061011 35 H 4.394177 4.992191 6.928186 2.493345 5.182823 36 H 4.823986 3.995739 5.445682 3.096338 5.134606 37 H 3.898090 4.705829 7.069240 3.826668 5.915918 38 H 5.159407 4.537555 6.335160 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920997 40 H 6.937542 2.580948 2.606813 5.831342 4.982272 41 H 8.317336 5.190556 2.588443 4.773348 5.437261 42 H 5.662993 2.947725 5.835413 4.871904 2.129291 43 H 2.453564 6.799098 11.075771 6.086027 6.610888 44 H 7.964205 5.983746 6.602378 4.685627 3.126261 45 H 4.431680 8.693558 12.633897 6.992589 8.051842 46 H 4.896164 7.407439 10.088227 3.904010 6.071420 47 H 6.783164 10.854200 14.494493 8.465402 9.768482 48 H 7.114329 9.875740 12.356786 6.181891 8.235030 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911919 12.996082 0.000000 10 C 3.206486 2.970239 4.412243 10.354788 0.000000 11 C 2.485787 4.469587 5.834673 10.038855 1.555997 12 C 3.569775 2.425880 3.601388 10.417808 1.547634 13 C 4.644311 3.297050 4.152873 11.783486 1.531777 14 C 2.988669 5.398573 6.898107 10.051470 2.545149 15 C 1.294750 4.942934 6.468696 8.866098 2.533102 16 C 5.509377 4.078720 4.235907 12.894631 2.562437 17 C 5.449870 3.632755 4.539833 12.152323 2.550115 18 C 1.380113 6.082289 7.829532 6.863216 4.398396 19 C 6.835772 4.971774 4.698891 14.187451 3.855052 20 C 6.786992 4.601458 4.976287 13.505041 3.841220 21 C 6.082162 2.198692 1.321003 12.465566 3.526716 22 C 2.314747 6.482519 7.927575 7.765671 4.756227 23 C 7.360143 5.165638 5.030536 14.438596 4.321718 24 C 2.458449 6.848652 8.758800 5.388413 5.515467 25 C 6.518705 1.322224 1.354964 12.060145 4.072518 26 C 3.738023 8.048949 9.870797 4.831504 6.806515 27 C 2.836383 6.658912 8.752471 4.834542 5.568420 28 C 4.875070 8.933353 10.844075 3.508624 7.908364 29 C 4.220655 7.700009 9.833820 3.510802 6.867603 30 C 5.067736 8.777227 10.827072 2.596135 7.934671 31 C 6.472092 9.932717 12.007813 1.157675 9.263662 32 H 3.327948 4.937273 5.916305 10.937769 2.141638 33 H 3.006862 2.718380 4.206241 9.438062 2.157383 34 H 3.968785 3.301610 3.915500 11.020859 2.200229 35 H 2.738794 5.326832 7.091057 9.249821 2.805836 36 H 4.026969 5.484568 6.791582 11.007372 2.764860 37 H 3.217816 6.406405 7.851365 10.085447 3.493748 38 H 3.786502 2.055908 4.156773 9.704290 1.936180 39 H 5.210820 3.594021 4.926213 11.438427 2.719753 40 H 7.578242 5.772067 5.174884 15.036624 4.716180 41 H 7.525477 5.220675 5.626718 13.909461 4.717079 42 H 6.379054 3.225955 2.153002 13.021780 3.915754 43 H 3.357013 7.311797 8.652294 7.729779 5.766777 44 H 7.255083 2.101720 2.149503 12.309381 4.911038 45 H 4.091174 8.448564 10.111773 5.636387 7.096128 46 H 2.459724 5.889027 8.046390 5.656262 4.778693 47 H 5.841215 9.893418 11.741491 3.485127 8.892304 48 H 4.856243 7.842308 10.040198 3.488462 7.199224 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442846 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798654 2.529242 3.432111 6.006210 5.384727 22 C 3.914215 4.489168 6.154690 4.777220 2.434979 23 C 5.055182 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541430 7.011359 5.306239 3.583362 25 C 5.598202 3.471735 4.012746 6.513952 6.175296 26 C 6.157347 6.691171 8.309991 6.564060 4.720327 27 C 5.214335 5.781960 7.010282 5.352257 4.120683 28 C 7.350059 7.825177 9.412485 7.635520 5.970012 29 C 6.577113 7.061045 8.282998 6.617991 5.506422 30 C 7.530211 7.986247 9.400735 7.658890 6.298234 31 C 8.913865 9.322459 10.708514 8.970381 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898681 4.204958 3.016091 35 H 2.157289 4.159190 3.523913 1.090369 2.728184 36 H 2.170188 4.240185 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163579 5.044022 3.425809 5.672594 6.474502 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941348 2.862580 3.749745 6.234453 5.516273 43 H 4.949678 5.347209 7.150618 5.826814 3.494812 44 H 6.458216 4.454669 4.800690 7.240611 7.035140 45 H 6.334890 6.869318 8.579242 6.860127 4.840876 46 H 4.563483 5.166481 6.154539 4.605484 3.714920 47 H 8.289806 8.737342 10.402410 8.606064 6.867345 48 H 7.047264 7.494748 8.532615 6.957118 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394958 4.195752 6.844028 4.125514 4.816336 22 C 6.639134 7.242885 1.368139 7.993694 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247838 9.114462 25 C 4.527833 4.169410 7.365616 5.127891 4.803175 26 C 9.115113 9.104218 2.508727 10.477585 10.471187 27 C 8.082053 7.508620 2.482249 9.381048 8.882703 28 C 10.308606 10.096285 3.779179 11.663067 11.475353 29 C 9.404223 8.678848 3.761689 10.685202 10.040841 30 C 10.438476 9.906799 4.267105 11.757771 11.281190 31 C 11.791809 11.131907 5.705547 13.095933 12.495373 32 H 2.764047 3.830456 4.316203 3.979251 4.793522 33 H 4.121999 4.472101 3.631374 5.449172 5.724150 34 H 2.942717 4.213793 4.647522 4.232426 5.214411 35 H 4.574242 3.785098 4.058063 5.594651 4.950630 36 H 3.412980 2.945401 5.332019 4.188501 3.798595 37 H 4.592679 4.580767 4.295307 5.549306 5.534434 38 H 3.968442 2.870967 4.904324 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325083 4.699103 7.065769 3.989971 5.210845 43 H 7.553114 8.277426 2.212196 8.898661 9.537212 44 H 5.402687 4.690319 8.109741 5.874956 5.208085 45 H 9.241008 9.497509 2.735848 10.605864 10.838472 46 H 7.309099 6.540164 2.667728 8.563894 7.903982 47 H 11.246881 11.131133 4.656919 12.609909 12.508634 48 H 9.742274 8.761499 4.632127 10.968192 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762530 8.816470 0.000000 24 C 7.899850 2.538231 9.763687 0.000000 25 C 2.088677 7.687375 5.226490 8.133902 0.000000 26 C 8.985726 3.027863 11.067653 1.400670 9.300723 27 C 8.054617 3.765410 9.706142 1.400365 7.938735 28 C 10.055051 4.409332 12.168895 2.421337 10.166405 29 C 9.230031 4.947534 10.940312 2.420661 8.932935 30 C 10.165361 5.206672 12.111586 2.792280 9.999239 31 C 11.424089 6.621078 13.388475 4.230740 11.113287 32 H 4.774780 4.233518 4.826068 5.696569 5.926724 33 H 3.249330 3.803005 6.104449 4.653474 3.886819 34 H 2.645641 4.415173 5.193473 5.933279 4.133565 35 H 6.317825 4.859049 5.719939 4.845699 6.504866 36 H 5.992162 5.799845 4.319983 6.366726 6.458002 37 H 6.879276 4.684980 5.937875 5.333981 7.534749 38 H 3.772073 5.613349 5.072849 5.600865 3.255328 39 H 4.693291 7.213741 3.374146 7.351666 4.260208 40 H 4.572969 8.508078 2.162195 9.974884 5.821315 41 H 5.656965 9.384785 2.140186 9.782835 5.324178 42 H 1.081181 6.834403 4.883671 8.236858 3.149607 43 H 7.532330 1.079745 9.785388 2.942394 8.471189 44 H 3.132568 8.540009 5.760977 8.749211 1.080316 45 H 9.138164 2.733514 11.313529 2.160887 9.675643 46 H 7.405537 4.024588 8.792388 2.144887 7.173870 47 H 10.932697 5.075907 13.164978 3.406416 11.105834 48 H 9.554974 5.889510 11.091880 3.405840 9.030976 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144740 8.076386 7.523524 8.388892 33 H 5.760565 4.917453 6.853106 6.159285 7.024218 34 H 6.967851 6.392492 8.195949 7.711669 8.523428 35 H 6.165426 4.640034 7.103095 5.822144 6.956039 36 H 7.644270 6.331759 8.697792 7.564957 8.663206 37 H 6.465361 5.532882 7.557276 6.772914 7.691352 38 H 6.941321 5.232773 7.797636 6.318429 7.526717 39 H 8.742539 6.938314 9.626659 8.016558 9.304287 40 H 11.146385 10.215079 12.380334 11.546062 12.563441 41 H 11.163745 9.421686 12.094709 10.501218 11.793717 42 H 9.253010 8.554387 10.402851 9.785244 10.644409 43 H 2.922144 4.302859 4.253106 5.302090 5.281331 44 H 9.922142 8.409843 10.686364 9.294012 10.398778 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348090 3.339765 0.000000 34 H 9.900871 2.572271 1.783362 0.000000 35 H 8.204484 3.061781 4.242457 4.689393 0.000000 36 H 9.946370 2.508470 4.738244 4.531343 1.778360 37 H 9.003862 2.491294 4.902255 4.834512 1.775070 38 H 8.704708 4.038027 2.551191 3.500765 3.436632 39 H 10.460688 4.280405 4.511957 4.671559 3.440653 40 H 13.928096 4.518468 6.127565 4.698531 6.484036 41 H 12.944105 5.765788 6.580099 6.222929 5.499926 42 H 11.950346 4.682608 3.642111 2.538437 6.704333 43 H 6.624264 5.171127 4.619715 5.177144 5.921568 44 H 11.423828 6.866481 4.775617 5.185165 7.119672 45 H 4.588547 6.831619 5.976378 6.978678 6.622298 46 H 4.604824 5.577375 4.406067 5.887814 3.796964 47 H 2.671638 8.955058 7.753310 9.040003 8.118682 48 H 2.672689 8.057880 6.640599 8.249624 6.050721 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792833 0.000000 39 H 3.058456 4.609622 2.411441 0.000000 40 H 5.016276 6.225301 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217093 6.996826 4.581951 5.353530 4.200141 43 H 6.845621 5.663563 6.590816 8.268684 9.346259 44 H 7.142176 8.295274 3.774000 4.624574 6.596607 45 H 7.947778 6.665679 7.467784 9.247818 11.186744 46 H 5.509410 4.938328 4.305934 5.913598 9.449604 47 H 9.680455 8.464404 8.834294 10.687378 13.290141 48 H 7.817174 7.195461 6.406365 7.993918 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137051 0.000000 43 H 10.426377 7.483064 0.000000 44 H 5.531109 4.165461 9.326999 0.000000 45 H 11.601971 9.282998 2.275969 10.376372 0.000000 46 H 8.397905 7.972715 4.767850 7.614212 4.292868 47 H 13.148663 11.233807 4.712737 11.635845 2.464323 48 H 10.445783 10.201539 6.321600 9.276705 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3190774361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2762 1900. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000019 -0.000003008 -0.000001680 2 9 0.000000033 -0.000002318 -0.000000966 3 9 0.000000069 0.000001164 -0.000001167 4 8 -0.000000003 0.000001371 0.000000467 5 7 -0.000000359 -0.000001067 0.000002264 6 7 -0.000000064 -0.000000210 -0.000000971 7 7 -0.000000148 0.000000110 0.000003251 8 7 -0.000000204 -0.000001126 0.000004219 9 7 -0.000000116 0.000002622 0.000001306 10 6 0.000000018 0.000000021 -0.000000121 11 6 0.000000078 -0.000000362 -0.000001733 12 6 -0.000000010 -0.000001286 0.000001054 13 6 -0.000000045 0.000000331 -0.000000391 14 6 0.000000174 0.000000957 -0.000002824 15 6 0.000000229 -0.000000986 -0.000001536 16 6 0.000000163 -0.000000837 -0.000000813 17 6 0.000000028 0.000001840 -0.000000279 18 6 -0.000000008 -0.000001056 -0.000000932 19 6 -0.000000024 -0.000000620 -0.000001134 20 6 0.000000106 0.000002145 -0.000000522 21 6 -0.000000125 -0.000001910 0.000002877 22 6 0.000000064 -0.000002686 -0.000001168 23 6 0.000000088 0.000000919 -0.000000867 24 6 0.000000087 -0.000000318 -0.000000412 25 6 -0.000000275 0.000000031 0.000004315 26 6 0.000000075 -0.000001034 -0.000000590 27 6 0.000000008 0.000001258 -0.000000044 28 6 -0.000000136 -0.000000379 -0.000000036 29 6 0.000000023 0.000001987 0.000000524 30 6 0.000000006 0.000001249 0.000000387 31 6 0.000000070 0.000001983 0.000000776 32 1 0.000000093 -0.000001344 -0.000002191 33 1 -0.000000111 -0.000001310 0.000001455 34 1 -0.000000114 -0.000002493 0.000000590 35 1 0.000000185 0.000001928 -0.000002290 36 1 0.000000228 0.000001429 -0.000002981 37 1 0.000000267 0.000000669 -0.000003931 38 1 -0.000000074 0.000001494 0.000001541 39 1 0.000000033 0.000002760 0.000000097 40 1 0.000000072 -0.000001568 -0.000001378 41 1 0.000000079 0.000003294 -0.000000356 42 1 -0.000000240 -0.000002968 0.000002348 43 1 0.000000021 -0.000003566 -0.000001156 44 1 -0.000000327 0.000001006 0.000005148 45 1 0.000000040 -0.000002233 -0.000000981 46 1 0.000000026 0.000001839 0.000000107 47 1 0.000000013 -0.000000921 -0.000000164 48 1 -0.000000010 0.000003200 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001475 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 0.000000033 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 92 DE= 3.32D-11 DEPred=-3.95D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00175 0.00297 0.00396 0.00611 0.00733 Eigenvalues --- 0.00899 0.01089 0.01311 0.01466 0.01515 Eigenvalues --- 0.01737 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02485 Eigenvalues --- 0.02511 0.02789 0.02832 0.03827 0.04065 Eigenvalues --- 0.04761 0.04906 0.05227 0.05546 0.05651 Eigenvalues --- 0.05720 0.05895 0.06103 0.06793 0.06987 Eigenvalues --- 0.07636 0.08278 0.08333 0.09300 0.12672 Eigenvalues --- 0.14637 0.15635 0.15933 0.15998 0.15999 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16014 Eigenvalues --- 0.16058 0.16102 0.16195 0.16448 0.17337 Eigenvalues --- 0.17696 0.19672 0.21156 0.22029 0.22299 Eigenvalues --- 0.22639 0.23094 0.23476 0.24064 0.24119 Eigenvalues --- 0.24404 0.24697 0.24936 0.25011 0.25228 Eigenvalues --- 0.25657 0.25891 0.26038 0.26597 0.27762 Eigenvalues --- 0.28659 0.29018 0.29397 0.30441 0.31638 Eigenvalues --- 0.32699 0.33468 0.34084 0.34375 0.34499 Eigenvalues --- 0.34564 0.34578 0.34742 0.34989 0.35253 Eigenvalues --- 0.35473 0.35488 0.35545 0.35595 0.35623 Eigenvalues --- 0.35701 0.35866 0.36030 0.36150 0.36303 Eigenvalues --- 0.37378 0.40184 0.40984 0.42270 0.42622 Eigenvalues --- 0.43073 0.44052 0.44945 0.45947 0.46661 Eigenvalues --- 0.46721 0.46784 0.47470 0.47542 0.47793 Eigenvalues --- 0.48081 0.49670 0.50417 0.50803 0.52740 Eigenvalues --- 0.52943 0.53866 0.56201 0.57043 0.62525 Eigenvalues --- 0.64630 0.68016 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.04885327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65202 0.34798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 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3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-1.089521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571581 2.611214 2 9 0 -3.549522 -0.897121 1.751079 3 9 0 -6.947294 -0.978524 -1.464770 4 8 0 -0.786410 0.288432 -1.238368 5 7 0 -2.180518 2.002257 0.773481 6 7 0 1.563255 -1.046936 0.241367 7 7 0 -1.974238 2.736711 -0.338709 8 7 0 -3.798862 3.473458 0.762262 9 7 0 8.678222 0.816138 -1.719454 10 6 0 -1.504053 -0.188476 -0.127711 11 6 0 -0.870763 -1.550160 0.279580 12 6 0 -1.369831 0.828202 1.031393 13 6 0 -2.977507 -0.400399 -0.488771 14 6 0 -0.778388 -2.495467 -0.920794 15 6 0 0.492170 -1.365275 0.895442 16 6 0 -3.933657 -0.749682 0.462337 17 6 0 -3.426575 -0.254428 -1.801822 18 6 0 2.659911 -0.941226 1.072560 19 6 0 -5.271457 -0.949374 0.170840 20 6 0 -4.760808 -0.446793 -2.148056 21 6 0 -3.278469 2.444678 1.407127 22 6 0 2.403260 -1.186820 2.393779 23 6 0 -5.659419 -0.790780 -1.151145 24 6 0 3.963368 -0.574836 0.487433 25 6 0 -2.968124 3.607885 -0.299685 26 6 0 5.148917 -0.668160 1.227459 27 6 0 4.018635 -0.123105 -0.836918 28 6 0 6.363541 -0.309344 0.665076 29 6 0 5.229482 0.236647 -1.409420 30 6 0 6.405819 0.145871 -0.657926 31 6 0 7.664668 0.517238 -1.246614 32 1 0 -1.528611 -1.982814 1.041204 33 1 0 -0.322139 1.130789 1.103921 34 1 0 -1.694218 0.405381 1.982308 35 1 0 -0.109019 -2.071969 -1.670127 36 1 0 -1.764323 -2.646634 -1.366327 37 1 0 -0.385598 -3.463926 -0.603903 38 1 0 -1.010271 1.228967 -1.350751 39 1 0 -2.700461 0.008085 -2.562259 40 1 0 -5.980415 -1.215598 0.944465 41 1 0 -5.107678 -0.334453 -3.168010 42 1 0 -3.645430 1.993852 2.318745 43 1 0 3.080922 -1.154956 3.233783 44 1 0 -3.090136 4.364761 -1.060826 45 1 0 5.128716 -1.036449 2.247634 46 1 0 3.098636 -0.057526 -1.406021 47 1 0 7.280445 -0.384493 1.238724 48 1 0 5.271313 0.588767 -2.434049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970452 3.352054 6.051197 2.988021 0.000000 6 N 2.561594 5.333119 8.680151 3.081193 4.857629 7 N 5.886853 4.478110 6.308904 2.866075 1.348681 8 N 7.036569 4.487972 5.890029 4.818897 2.187143 9 N 9.348776 12.825661 15.730302 9.491532 11.204188 10 C 3.804043 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567246 2.871540 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168070 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213514 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936691 4.327769 5.673032 19 C 6.521845 2.337722 2.341901 4.861448 4.316157 20 C 7.363719 4.107707 2.351667 4.142936 4.603381 21 C 5.810727 3.370370 5.781555 4.225919 1.342661 22 C 1.716613 5.994381 10.117541 5.053994 5.814344 23 C 7.468289 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625233 11.091285 5.126794 6.668625 25 C 7.005989 4.983848 6.182747 4.081638 2.085677 26 C 4.704224 8.717193 12.396078 6.497960 7.813952 27 C 4.970671 8.035784 11.017147 4.839316 6.748336 28 C 6.078994 9.989680 13.496754 7.423088 8.851903 29 C 6.288890 9.399207 12.237384 6.018546 7.924048 30 C 6.759238 10.295628 13.424637 7.217021 8.900577 31 C 8.193567 11.693786 14.689939 8.454179 10.159416 32 H 2.793052 2.401403 6.053976 3.302403 4.046907 33 H 3.272993 3.866166 7.412156 2.532081 2.078995 34 H 3.201767 2.278625 6.433689 3.348215 2.061011 35 H 4.394177 4.992192 6.928188 2.493344 5.182822 36 H 4.823985 3.995742 5.445684 3.096337 5.134607 37 H 3.898089 4.705831 7.069241 3.826668 5.915918 38 H 5.159410 4.537554 6.335160 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920998 40 H 6.937538 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437263 42 H 5.662990 2.947739 5.835436 4.871910 2.129291 43 H 2.453564 6.799094 11.075768 6.086031 6.610888 44 H 7.964205 5.983749 6.602388 4.685630 3.126261 45 H 4.431681 8.693549 12.633896 6.992585 8.051818 46 H 4.896166 7.407443 10.088231 3.904021 6.071442 47 H 6.783164 10.854192 14.494492 8.465398 9.768461 48 H 7.114330 9.875742 12.356790 6.181898 8.235046 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911918 12.996071 0.000000 10 C 3.206486 2.970237 4.412250 10.354787 0.000000 11 C 2.485787 4.469586 5.834679 10.038855 1.555997 12 C 3.569772 2.425880 3.601389 10.417805 1.547634 13 C 4.644312 3.297048 4.152887 11.783487 1.531777 14 C 2.988670 5.398571 6.898116 10.051470 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078717 4.235922 12.894630 2.562437 17 C 5.449871 3.632753 4.539852 12.152325 2.550115 18 C 1.380113 6.082289 7.829525 6.863216 4.398396 19 C 6.835771 4.971772 4.698910 14.187451 3.855052 20 C 6.786993 4.601456 4.976309 13.505044 3.841220 21 C 6.082158 2.198692 1.321003 12.465556 3.526722 22 C 2.314747 6.482520 7.927569 7.765673 4.756227 23 C 7.360144 5.165636 5.030558 14.438597 4.321718 24 C 2.458449 6.848650 8.758791 5.388414 5.515467 25 C 6.518703 1.322225 1.354964 12.060140 4.072522 26 C 3.738024 8.048936 9.870773 4.831503 6.806512 27 C 2.836381 6.658925 8.752479 4.834542 5.568423 28 C 4.875071 8.933341 10.844052 3.508624 7.908360 29 C 4.220653 7.700021 9.833826 3.510803 6.867606 30 C 5.067736 8.777226 10.827062 2.596135 7.934670 31 C 6.472092 9.932716 12.007803 1.157675 9.263661 32 H 3.327948 4.937272 5.916312 10.937769 2.141638 33 H 3.006858 2.718382 4.206237 9.438058 2.157383 34 H 3.968781 3.301610 3.915499 11.020856 2.200229 35 H 2.738795 5.326829 7.091065 9.249821 2.805836 36 H 4.026970 5.484566 6.791595 11.007371 2.764861 37 H 3.217816 6.406403 7.851374 10.085446 3.493748 38 H 3.786504 2.055907 4.156778 9.704291 1.936180 39 H 5.210822 3.594019 4.926229 11.438430 2.719753 40 H 7.578241 5.772065 5.174902 15.036623 4.716179 41 H 7.525478 5.220673 5.626741 13.909464 4.717079 42 H 6.379050 3.225955 2.153002 13.021768 3.915762 43 H 3.357013 7.311800 8.652286 7.729782 5.766778 44 H 7.255082 2.101720 2.149503 12.309376 4.911041 45 H 4.091178 8.448542 10.111738 5.636387 7.096123 46 H 2.459719 5.889055 8.046414 5.656262 4.778700 47 H 5.841217 9.893400 11.741458 3.485127 8.892299 48 H 4.856240 7.842328 10.040215 3.488463 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862195 4.489375 17 C 3.541657 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401294 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820087 2.436296 4.643588 6.140054 21 C 4.798659 2.529243 3.432123 6.006218 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789944 5.175277 6.508503 24 C 4.935917 5.541427 7.011359 5.306239 3.583362 25 C 5.598205 3.471736 4.012752 6.513957 6.175297 26 C 6.157349 6.691159 8.309989 6.564068 4.720328 27 C 5.214333 5.781966 7.010285 5.352248 4.120681 28 C 7.350060 7.825167 9.412483 7.635526 5.970013 29 C 6.577111 7.061050 8.283000 6.617983 5.506421 30 C 7.530211 7.986244 9.400736 7.658889 6.298234 31 C 8.913864 9.322455 10.708514 8.970381 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756334 3.746039 39 H 3.721824 3.918866 2.131424 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941355 2.862580 3.749761 6.234463 5.516272 43 H 4.949678 5.347208 7.150618 5.826813 3.494812 44 H 6.458219 4.454669 4.800696 7.240616 7.035141 45 H 6.334894 6.869300 8.579239 6.860142 4.840879 46 H 4.563479 5.166498 6.154545 4.605466 3.714917 47 H 8.289808 8.737327 10.402407 8.606074 6.867347 48 H 7.047261 7.494758 8.532619 6.957105 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394972 4.195767 6.844021 4.125530 4.816353 22 C 6.639132 7.242886 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527839 4.169419 7.365613 5.127899 4.803186 26 C 9.115109 9.104218 2.508727 10.477582 10.471187 27 C 8.082055 7.508624 2.482249 9.381050 8.882706 28 C 10.308603 10.096285 3.779179 11.663065 11.475353 29 C 9.404225 8.678851 3.761690 10.685204 10.040845 30 C 10.438475 9.906801 4.267105 11.757771 11.281192 31 C 11.791808 11.131909 5.705548 13.095932 12.495375 32 H 2.764046 3.830454 4.316203 3.979249 4.793520 33 H 4.121998 4.472102 3.631370 5.449172 5.724151 34 H 2.942715 4.213793 4.647518 4.232425 5.214411 35 H 4.574243 3.785099 4.058064 5.594653 4.950631 36 H 3.412983 2.945402 5.332019 4.188504 3.798596 37 H 4.592681 4.580767 4.295307 5.549308 5.534435 38 H 3.968441 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325102 4.699120 7.065761 3.989993 5.210866 43 H 7.553111 8.277426 2.212197 8.898658 9.537212 44 H 5.402692 4.690328 8.109739 5.874963 5.208096 45 H 9.241003 9.497508 2.735848 10.605860 10.838472 46 H 7.309104 6.540169 2.667728 8.563898 7.903987 47 H 11.246876 11.131133 4.656919 12.609905 12.508634 48 H 9.742277 8.761504 4.632127 10.968195 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762548 8.816468 0.000000 24 C 7.899841 2.538231 9.763687 0.000000 25 C 2.088677 7.687373 5.226500 8.133898 0.000000 26 C 8.985704 3.027862 11.067652 1.400670 9.300704 27 C 8.054624 3.765413 9.706145 1.400365 7.938747 28 C 10.055029 4.409331 12.168895 2.421337 10.166387 29 C 9.230036 4.947536 10.940314 2.420661 8.932945 30 C 10.165352 5.206673 12.111587 2.792281 9.999234 31 C 11.424080 6.621079 13.388476 4.230740 11.113282 32 H 4.774786 4.233518 4.826066 5.696569 5.926727 33 H 3.249327 3.803004 6.104450 4.653470 3.886818 34 H 2.645641 4.415171 5.193471 5.933275 4.133565 35 H 6.317831 4.859050 5.719941 4.845700 6.504870 36 H 5.992173 5.799845 4.319985 6.366727 6.458009 37 H 6.879283 4.684979 5.937876 5.333981 7.534753 38 H 3.772077 5.613353 5.072848 5.600867 3.255331 39 H 4.693304 7.213742 3.374146 7.351669 4.260217 40 H 4.572984 8.508074 2.162195 9.974882 5.821322 41 H 5.656982 9.384786 2.140186 9.782838 5.324190 42 H 1.081181 6.834394 4.883693 8.236848 3.149607 43 H 7.532323 1.079745 9.785386 2.942395 8.471187 44 H 3.132568 8.540008 5.760987 8.749207 1.080316 45 H 9.138132 2.733511 11.313528 2.160887 9.675614 46 H 7.405558 4.024591 8.792392 2.144887 7.173897 47 H 10.932667 5.075905 13.164977 3.406416 11.105807 48 H 9.554988 5.889512 11.091884 3.405840 9.030997 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523522 8.388892 33 H 5.760550 4.917461 6.853093 6.159291 7.024214 34 H 6.967839 6.392497 8.195938 7.711674 8.523425 35 H 6.165434 4.640025 7.103101 5.822136 6.956039 36 H 7.644277 6.331751 8.697798 7.564950 8.663205 37 H 6.465373 5.532869 7.557285 6.772903 7.691351 38 H 6.941316 5.232783 7.797632 6.318438 7.526719 39 H 8.742541 6.938318 9.626660 8.016563 9.304290 40 H 11.146381 10.215080 12.380331 11.546063 12.563440 41 H 11.163747 9.421690 12.094711 10.501222 11.793720 42 H 9.252986 8.554391 10.402828 9.785246 10.644397 43 H 2.922141 4.302863 4.253105 5.302095 5.281334 44 H 9.922123 8.409856 10.686346 9.294023 10.398774 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348086 3.339765 0.000000 34 H 9.900868 2.572271 1.783362 0.000000 35 H 8.204484 3.061781 4.242454 4.689392 0.000000 36 H 9.946370 2.508470 4.738243 4.531343 1.778360 37 H 9.003861 2.491294 4.902254 4.834512 1.775070 38 H 8.704710 4.038027 2.551193 3.500766 3.436631 39 H 10.460691 4.280404 4.511958 4.671559 3.440653 40 H 13.928094 4.518466 6.127564 4.698529 6.484038 41 H 12.944109 5.765786 6.580100 6.222928 5.499928 42 H 11.950334 4.682617 3.642106 2.538436 6.704342 43 H 6.624267 5.171126 4.619715 5.177142 5.921568 44 H 11.423823 6.866483 4.775616 5.185165 7.119676 45 H 4.588547 6.831624 5.976355 6.978660 6.622313 46 H 4.604824 5.577370 4.406087 5.887827 3.796944 47 H 2.671638 8.955060 7.753291 9.039988 8.118692 48 H 2.672689 8.057876 6.640611 8.249633 6.050707 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058455 4.609622 2.411440 0.000000 40 H 5.016279 6.225303 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747152 2.505785 4.295408 42 H 6.217108 6.996836 4.581955 5.353545 4.200163 43 H 6.845620 5.663562 6.590820 8.268686 9.346255 44 H 7.142183 8.295278 3.774003 4.624583 6.596613 45 H 7.947792 6.665700 7.467775 9.247819 11.186739 46 H 5.509395 4.938303 4.305954 5.913605 9.449607 47 H 9.680464 8.464419 8.834286 10.687379 13.290136 48 H 7.817162 7.195442 6.406379 7.993923 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137072 0.000000 43 H 10.426377 7.483054 0.000000 44 H 5.531122 4.165461 9.326998 0.000000 45 H 11.601972 9.282964 2.275960 10.376343 0.000000 46 H 8.397910 7.972732 4.767856 7.614242 4.292868 47 H 13.148665 11.233775 4.712734 11.635819 2.464322 48 H 10.445788 10.201549 6.321606 9.276728 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187085655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000037 -0.000003006 -0.000001699 2 9 0.000000038 -0.000002320 -0.000000949 3 9 0.000000147 0.000001185 -0.000001137 4 8 -0.000000014 0.000001335 0.000000440 5 7 -0.000000046 -0.000001204 0.000002452 6 7 0.000000079 -0.000000234 -0.000001013 7 7 -0.000000098 0.000000386 0.000003179 8 7 -0.000000226 -0.000001266 0.000003955 9 7 -0.000000039 0.000002615 0.000001237 10 6 0.000000087 -0.000000003 -0.000000123 11 6 0.000000128 -0.000000404 -0.000001688 12 6 -0.000000048 -0.000001384 0.000001055 13 6 0.000000114 0.000000366 -0.000000369 14 6 0.000000193 0.000001013 -0.000002784 15 6 0.000000035 -0.000001000 -0.000001476 16 6 -0.000000072 -0.000000885 -0.000000775 17 6 -0.000000027 0.000001837 -0.000000341 18 6 0.000000071 -0.000001070 -0.000000939 19 6 0.000000033 -0.000000599 -0.000001149 20 6 0.000000017 0.000002116 -0.000000445 21 6 -0.000000398 -0.000001716 0.000002901 22 6 0.000000046 -0.000002606 -0.000001258 23 6 0.000000088 0.000000905 -0.000000904 24 6 -0.000000032 -0.000000302 -0.000000518 25 6 -0.000000406 0.000000091 0.000004414 26 6 -0.000000033 -0.000001090 -0.000000589 27 6 0.000000020 0.000001252 0.000000123 28 6 0.000000043 -0.000000381 -0.000000047 29 6 -0.000000138 0.000002032 0.000000472 30 6 -0.000000094 0.000001189 0.000000476 31 6 0.000000163 0.000002044 0.000000793 32 1 0.000000108 -0.000001351 -0.000002223 33 1 -0.000000116 -0.000001312 0.000001425 34 1 -0.000000093 -0.000002454 0.000000582 35 1 0.000000180 0.000001919 -0.000002299 36 1 0.000000194 0.000001433 -0.000003004 37 1 0.000000261 0.000000654 -0.000003922 38 1 -0.000000078 0.000001504 0.000001544 39 1 0.000000062 0.000002770 0.000000073 40 1 0.000000081 -0.000001558 -0.000001414 41 1 0.000000090 0.000003297 -0.000000350 42 1 -0.000000208 -0.000003039 0.000002403 43 1 0.000000022 -0.000003559 -0.000001141 44 1 -0.000000285 0.000000939 0.000005172 45 1 0.000000040 -0.000002301 -0.000000969 46 1 0.000000038 0.000001883 0.000000131 47 1 0.000000022 -0.000000963 -0.000000202 48 1 0.000000015 0.000003244 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005172 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000062 Search for a local minimum. Step number 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 93 DE= -1.82D-11 DEPred=-1.09D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00257 0.00307 0.00382 0.00599 0.00731 Eigenvalues --- 0.00884 0.01089 0.01293 0.01467 0.01513 Eigenvalues --- 0.01731 0.01834 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02284 0.02319 0.02480 Eigenvalues --- 0.02509 0.02791 0.02832 0.03823 0.04061 Eigenvalues --- 0.04777 0.04906 0.05228 0.05545 0.05651 Eigenvalues --- 0.05719 0.05898 0.06089 0.06697 0.06929 Eigenvalues --- 0.07636 0.08261 0.08326 0.09293 0.12668 Eigenvalues --- 0.14636 0.15606 0.15930 0.15996 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16015 Eigenvalues --- 0.16060 0.16101 0.16189 0.16437 0.17309 Eigenvalues --- 0.17710 0.19633 0.21162 0.22029 0.22295 Eigenvalues --- 0.22638 0.23043 0.23460 0.24065 0.24112 Eigenvalues --- 0.24429 0.24720 0.24937 0.25015 0.25222 Eigenvalues --- 0.25611 0.25903 0.26033 0.26598 0.27723 Eigenvalues --- 0.28607 0.28972 0.29390 0.30364 0.31632 Eigenvalues --- 0.32667 0.33448 0.34070 0.34383 0.34499 Eigenvalues --- 0.34566 0.34577 0.34755 0.34994 0.35252 Eigenvalues --- 0.35472 0.35486 0.35543 0.35587 0.35625 Eigenvalues --- 0.35701 0.35850 0.36030 0.36135 0.36304 Eigenvalues --- 0.37291 0.40175 0.40986 0.42273 0.42628 Eigenvalues --- 0.43056 0.44038 0.44878 0.45941 0.46622 Eigenvalues --- 0.46677 0.46784 0.47457 0.47534 0.47794 Eigenvalues --- 0.48071 0.49638 0.50121 0.50643 0.52671 Eigenvalues --- 0.52900 0.53866 0.56122 0.56996 0.62472 Eigenvalues --- 0.64638 0.67695 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.84485538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57427178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 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0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00001 0.00001 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00005 0.00005 -2.95269 D90 0.18921 0.00000 0.00000 0.00005 0.00005 0.18926 D91 0.19862 0.00000 0.00000 0.00005 0.00005 0.19868 D92 -2.94261 0.00000 0.00000 0.00005 0.00005 -2.94256 D93 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00001 0.00001 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000031 0.000004 NO Predicted change in Energy=-2.756972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571560 2.611226 2 9 0 -3.549525 -0.897120 1.751083 3 9 0 -6.947288 -0.978529 -1.464775 4 8 0 -0.786407 0.288433 -1.238359 5 7 0 -2.180524 2.002263 0.773478 6 7 0 1.563257 -1.046933 0.241373 7 7 0 -1.974232 2.736718 -0.338709 8 7 0 -3.798892 3.473437 0.762222 9 7 0 8.678224 0.816127 -1.719463 10 6 0 -1.504052 -0.188472 -0.127703 11 6 0 -0.870761 -1.550154 0.279594 12 6 0 -1.369835 0.828210 1.031398 13 6 0 -2.977505 -0.400399 -0.488767 14 6 0 -0.778387 -2.495467 -0.920776 15 6 0 0.492173 -1.365266 0.895453 16 6 0 -3.933657 -0.749683 0.462339 17 6 0 -3.426570 -0.254429 -1.801818 18 6 0 2.659915 -0.941220 1.072564 19 6 0 -5.271455 -0.949377 0.170839 20 6 0 -4.760802 -0.446795 -2.148055 21 6 0 -3.278496 2.444666 1.407099 22 6 0 2.403266 -1.186803 2.393785 23 6 0 -5.659414 -0.790783 -1.151147 24 6 0 3.963372 -0.574835 0.487433 25 6 0 -2.968133 3.607876 -0.299707 26 6 0 5.148929 -0.668215 1.227439 27 6 0 4.018630 -0.123053 -0.836901 28 6 0 6.363553 -0.309402 0.665054 29 6 0 5.229476 0.236698 -1.409405 30 6 0 6.405821 0.145866 -0.657930 31 6 0 7.664670 0.517230 -1.246621 32 1 0 -1.528608 -1.982805 1.041220 33 1 0 -0.322144 1.130800 1.103928 34 1 0 -1.694224 0.405393 1.982314 35 1 0 -0.109020 -2.071971 -1.670112 36 1 0 -1.764322 -2.646637 -1.366306 37 1 0 -0.385595 -3.463924 -0.603881 38 1 0 -1.010264 1.228969 -1.350744 39 1 0 -2.700455 0.008085 -2.562255 40 1 0 -5.980415 -1.215601 0.944462 41 1 0 -5.107669 -0.334456 -3.168010 42 1 0 -3.645469 1.993835 2.318711 43 1 0 3.080931 -1.154930 3.233787 44 1 0 -3.090140 4.364750 -1.060851 45 1 0 5.128734 -1.036550 2.247598 46 1 0 3.098625 -0.057432 -1.405989 47 1 0 7.280463 -0.384595 1.238685 48 1 0 5.271301 0.588858 -2.434020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541213 4.239943 6.293880 0.000000 5 N 4.970453 3.352058 6.051194 2.988020 0.000000 6 N 2.561594 5.333123 8.680150 3.081190 4.857636 7 N 5.886849 4.478119 6.308912 2.866077 1.348681 8 N 7.036576 4.487961 5.889984 4.818884 2.187143 9 N 9.348775 12.825667 15.730299 9.491531 11.204199 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567247 2.871542 6.372062 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168063 6.375922 2.801968 5.006602 15 C 1.746457 4.157714 7.814463 2.987079 4.300981 16 C 5.213303 1.352832 3.584427 3.724949 3.277726 17 C 6.213516 3.612655 3.610177 2.753661 3.643822 18 C 2.536444 6.246557 9.936692 4.327765 5.673041 19 C 6.521852 2.337722 2.341901 4.861448 4.316157 20 C 7.363723 4.107707 2.351667 4.142936 4.603377 21 C 5.810736 3.370357 5.781519 4.225908 1.342662 22 C 1.716613 5.994389 10.117546 5.053989 5.814350 23 C 7.468295 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625240 11.091284 5.126791 6.668636 25 C 7.005989 4.983848 6.182732 4.081630 2.085677 26 C 4.704224 8.717207 12.396080 6.497965 7.813988 27 C 4.970669 8.035782 11.017142 4.839304 6.748317 28 C 6.078994 9.989693 13.496755 7.423093 8.851937 29 C 6.288888 9.399206 12.237379 6.018537 7.924033 30 C 6.759236 10.295634 13.424634 7.217020 8.900588 31 C 8.193566 11.693793 14.689936 8.454178 10.159427 32 H 2.793053 2.401400 6.053981 3.302404 4.046906 33 H 3.272991 3.866167 7.412155 2.532081 2.078995 34 H 3.201772 2.278628 6.433688 3.348216 2.061011 35 H 4.394178 4.992186 6.928181 2.493346 5.182822 36 H 4.823986 3.995732 5.445679 3.096341 5.134605 37 H 3.898090 4.705824 7.069239 3.826669 5.915917 38 H 5.159402 4.537557 6.335164 0.973319 2.545547 39 H 6.413114 4.488340 4.495939 2.344114 3.920993 40 H 6.937546 2.580948 2.606813 5.831342 4.982274 41 H 8.317338 5.190557 2.588443 4.773348 5.437257 42 H 5.663003 2.947715 5.835385 4.871897 2.129291 43 H 2.453564 6.799104 11.075774 6.086024 6.610892 44 H 7.964204 5.983751 6.602376 4.685622 3.126261 45 H 4.431681 8.693569 12.633898 6.992594 8.051873 46 H 4.896163 7.407433 10.088223 3.903997 6.071394 47 H 6.783164 10.854210 14.494495 8.465407 9.768510 48 H 7.114328 9.875737 12.356782 6.181883 8.235013 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611743 10.911919 12.996095 0.000000 10 C 3.206487 2.970241 4.412236 10.354790 0.000000 11 C 2.485787 4.469588 5.834667 10.038856 1.555997 12 C 3.569780 2.425880 3.601388 10.417816 1.547634 13 C 4.644311 3.297055 4.152860 11.783487 1.531777 14 C 2.988668 5.398575 6.898097 10.051470 2.545149 15 C 1.294750 4.942932 6.468696 8.866098 2.533102 16 C 5.509378 4.078727 4.235898 12.894633 2.562437 17 C 5.449869 3.632758 4.539814 12.152322 2.550115 18 C 1.380113 6.082289 7.829540 6.863216 4.398397 19 C 6.835772 4.971782 4.698878 14.187452 3.855052 20 C 6.786991 4.601463 4.976264 13.505039 3.841220 21 C 6.082167 2.198692 1.321003 12.465580 3.526710 22 C 2.314747 6.482517 7.927584 7.765670 4.756228 23 C 7.360143 5.165645 5.030516 14.438595 4.321718 24 C 2.458449 6.848652 8.758810 5.388413 5.515469 25 C 6.518705 1.322224 1.354964 12.060150 4.072515 26 C 3.738020 8.048964 9.870826 4.831504 6.806521 27 C 2.836386 6.658894 8.752461 4.834542 5.568416 28 C 4.875069 8.933367 10.844104 3.508624 7.908369 29 C 4.220657 7.699994 9.833813 3.510803 6.867601 30 C 5.067736 8.777227 10.827083 2.596135 7.934672 31 C 6.472092 9.932717 12.007825 1.157675 9.263664 32 H 3.327948 4.937275 5.916300 10.937770 2.141638 33 H 3.006869 2.718376 4.206243 9.438071 2.157383 34 H 3.968792 3.301610 3.915500 11.020869 2.200230 35 H 2.738793 5.326833 7.091048 9.249822 2.805835 36 H 4.026968 5.484572 6.791569 11.007372 2.764861 37 H 3.217813 6.406406 7.851356 10.085444 3.493748 38 H 3.786499 2.055908 4.156766 9.704288 1.936180 39 H 5.210819 3.594022 4.926192 11.438425 2.719753 40 H 7.578243 5.772075 5.174875 15.036626 4.716180 41 H 7.525475 5.220678 5.626692 13.909457 4.717079 42 H 6.379062 3.225955 2.153002 13.021799 3.915746 43 H 3.357013 7.311794 8.652304 7.729777 5.766777 44 H 7.255081 2.101720 2.149503 12.309382 4.911035 45 H 4.091170 8.448589 10.111816 5.636388 7.096135 46 H 2.459729 5.888993 8.046360 5.656262 4.778684 47 H 5.841213 9.893440 11.741530 3.485127 8.892311 48 H 4.856246 7.842281 10.040177 3.488462 7.199219 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063782 1.393136 3.862188 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401303 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798650 2.529242 3.432098 6.006202 5.384729 22 C 3.914215 4.489172 6.154692 4.777220 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541438 7.011359 5.306237 3.583362 25 C 5.598200 3.471735 4.012742 6.513948 6.175295 26 C 6.157345 6.691189 8.309995 6.564050 4.720325 27 C 5.214338 5.781954 7.010279 5.352266 4.120685 28 C 7.350057 7.825194 9.412488 7.635511 5.970011 29 C 6.577116 7.061043 8.282995 6.617998 5.506424 30 C 7.530212 7.986255 9.400736 7.658889 6.298234 31 C 8.913865 9.322466 10.708514 8.970381 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159191 3.523909 1.090369 2.728184 36 H 2.170188 4.240185 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724489 38 H 3.225056 2.442233 2.695900 3.756336 3.746034 39 H 3.721827 3.918864 2.131424 3.557608 4.902520 40 H 5.163578 5.044023 3.425809 5.672589 6.474503 41 H 5.596007 5.740926 3.423492 5.335046 6.995179 42 H 4.941342 2.862580 3.749728 6.234442 5.516276 43 H 4.949679 5.347212 7.150620 5.826814 3.494812 44 H 6.458214 4.454668 4.800688 7.240607 7.035138 45 H 6.334884 6.869343 8.579247 6.860110 4.840872 46 H 4.563489 5.166464 6.154532 4.605503 3.714923 47 H 8.289803 8.737364 10.402415 8.606051 6.867344 48 H 7.047269 7.494738 8.532610 6.957132 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104559 2.427061 0.000000 21 C 3.394948 4.195735 6.844039 4.125500 4.816316 22 C 6.639138 7.242886 1.368139 7.993698 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114460 25 C 4.527833 4.169401 7.365618 5.127891 4.803167 26 C 9.115118 9.104219 2.508726 10.477589 10.471187 27 C 8.082051 7.508617 2.482249 9.381046 8.882699 28 C 10.308611 10.096286 3.779178 11.663071 11.475353 29 C 9.404222 8.678844 3.761689 10.685200 10.040838 30 C 10.438478 9.906798 4.267104 11.757772 11.281188 31 C 11.791811 11.131905 5.705547 13.095934 12.495370 32 H 2.764047 3.830459 4.316203 3.979252 4.793525 33 H 4.121999 4.472100 3.631381 5.449172 5.724149 34 H 2.942717 4.213792 4.647531 4.232425 5.214410 35 H 4.574237 3.785095 4.058062 5.594645 4.950626 36 H 3.412974 2.945403 5.332018 4.188495 3.798595 37 H 4.592675 4.580768 4.295303 5.549303 5.534435 38 H 3.968445 2.870970 4.904320 5.021768 4.184545 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412064 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325065 4.699081 7.065784 3.989947 5.210819 43 H 7.553118 8.277426 2.212196 8.898666 9.537214 44 H 5.402689 4.690312 8.109741 5.874959 5.208079 45 H 9.241015 9.497511 2.735847 10.605869 10.838472 46 H 7.309093 6.540157 2.667728 8.563889 7.903977 47 H 11.246888 11.131135 4.656919 12.609914 12.508635 48 H 9.742270 8.761494 4.632127 10.968189 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814949 0.000000 23 C 4.762512 8.816472 0.000000 24 C 7.899862 2.538230 9.763687 0.000000 25 C 2.088677 7.687378 5.226485 8.133906 0.000000 26 C 8.985755 3.027864 11.067655 1.400670 9.300744 27 C 8.054611 3.765408 9.706140 1.400365 7.938719 28 C 10.055079 4.409332 12.168897 2.421337 10.166425 29 C 9.230028 4.947532 10.940309 2.420661 8.932921 30 C 10.165374 5.206671 12.111585 2.792280 9.999243 31 C 11.424103 6.621077 13.388474 4.230740 11.113292 32 H 4.774775 4.233519 4.826070 5.696569 5.926723 33 H 3.249334 3.803009 6.104449 4.653483 3.886818 34 H 2.645642 4.415181 5.193471 5.933288 4.133566 35 H 6.317818 4.859049 5.719934 4.845698 6.504861 36 H 5.992150 5.799844 4.319980 6.366725 6.457998 37 H 6.879269 4.684978 5.937874 5.333977 7.534745 38 H 3.772067 5.613344 5.072852 5.600862 3.255323 39 H 4.693275 7.213740 3.374146 7.351664 4.260196 40 H 4.572958 8.508083 2.162195 9.974886 5.821317 41 H 5.656944 9.384786 2.140186 9.782833 5.324168 42 H 1.081181 6.834419 4.883644 8.236874 3.149607 43 H 7.532343 1.079745 9.785391 2.942393 8.471191 44 H 3.132568 8.540009 5.760976 8.749212 1.080316 45 H 9.138206 2.733518 11.313532 2.160887 9.675676 46 H 7.405513 4.024585 8.792383 2.144887 7.173834 47 H 10.932735 5.075908 13.164981 3.406416 11.105864 48 H 9.554959 5.889507 11.091876 3.405840 9.030949 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808254 6.144743 8.076384 7.523527 8.388893 33 H 5.760586 4.917447 6.853126 6.159282 7.024227 34 H 6.967871 6.392490 8.195967 7.711670 8.523437 35 H 6.165416 4.640045 7.103087 5.822153 6.956039 36 H 7.644260 6.331768 8.697784 7.564965 8.663205 37 H 6.465344 5.532894 7.557261 6.772924 7.691349 38 H 6.941325 5.232759 7.797641 6.318418 7.526714 39 H 8.742539 6.938309 9.626658 8.016553 9.304284 40 H 11.146390 10.215077 12.380339 11.546061 12.563443 41 H 11.163744 9.421682 12.094707 10.501214 11.793714 42 H 9.253044 8.554385 10.402884 9.785246 10.644427 43 H 2.922147 4.302854 4.253107 5.302086 5.281329 44 H 9.922160 8.409823 10.686381 9.293993 10.398779 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348099 3.339764 0.000000 34 H 9.900881 2.572270 1.783362 0.000000 35 H 8.204485 3.061781 4.242460 4.689395 0.000000 36 H 9.946371 2.508469 4.738245 4.531342 1.778360 37 H 9.003859 2.491294 4.902257 4.834513 1.775070 38 H 8.704706 4.038027 2.551188 3.500765 3.436633 39 H 10.460685 4.280409 4.511956 4.671558 3.440652 40 H 13.928097 4.518468 6.127565 4.698530 6.484030 41 H 12.944102 5.765792 6.580098 6.222927 5.499923 42 H 11.950364 4.682601 3.642116 2.538438 6.704324 43 H 6.624262 5.171128 4.619716 5.177151 5.921569 44 H 11.423829 6.866479 4.775615 5.185166 7.119667 45 H 4.588548 6.831613 5.976408 6.978705 6.622281 46 H 4.604825 5.577380 4.406046 5.887801 3.796987 47 H 2.671638 8.955054 7.753336 9.040027 8.118670 48 H 2.672689 8.057884 6.640588 8.249618 6.050737 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792834 0.000000 39 H 3.058462 4.609626 2.411443 0.000000 40 H 5.016269 6.225297 5.995522 4.955059 0.000000 41 H 4.446379 6.218224 4.747155 2.505785 4.295408 42 H 6.217077 6.996816 4.581945 5.353510 4.200120 43 H 6.845621 5.663563 6.590810 8.268683 9.346265 44 H 7.142173 8.295270 3.773995 4.624564 6.596611 45 H 7.947761 6.665650 7.467793 9.247818 11.186751 46 H 5.509429 4.938355 4.305908 5.913591 9.449600 47 H 9.680442 8.464382 8.834302 10.687379 13.290148 48 H 7.817189 7.195479 6.406348 7.993912 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137025 0.000000 43 H 10.426378 7.483083 0.000000 44 H 5.531101 4.165461 9.326998 0.000000 45 H 11.601969 9.283045 2.275979 10.376404 0.000000 46 H 8.397900 7.972696 4.767844 7.614172 4.292868 47 H 13.148662 11.233850 4.712741 11.635873 2.464324 48 H 10.445778 10.201529 6.321594 9.276672 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3192136449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000024 -0.000002962 -0.000001664 2 9 0.000000001 -0.000002342 -0.000000985 3 9 0.000000037 0.000001158 -0.000001172 4 8 -0.000000003 0.000001356 0.000000449 5 7 -0.000000493 -0.000001103 0.000002248 6 7 -0.000000017 -0.000000159 -0.000001006 7 7 -0.000000211 0.000000009 0.000003326 8 7 -0.000000226 -0.000001054 0.000004226 9 7 -0.000000126 0.000002601 0.000001284 10 6 -0.000000002 0.000000018 -0.000000067 11 6 0.000000028 -0.000000356 -0.000001742 12 6 0.000000065 -0.000001243 0.000001120 13 6 -0.000000096 0.000000341 -0.000000522 14 6 0.000000171 0.000000929 -0.000002845 15 6 0.000000330 -0.000001046 -0.000001498 16 6 0.000000207 -0.000000775 -0.000000794 17 6 0.000000080 0.000001827 -0.000000202 18 6 -0.000000130 -0.000001057 -0.000000976 19 6 -0.000000021 -0.000000634 -0.000001112 20 6 0.000000130 0.000002153 -0.000000521 21 6 0.000000087 -0.000002000 0.000002843 22 6 0.000000091 -0.000002750 -0.000001131 23 6 0.000000103 0.000000919 -0.000000863 24 6 0.000000122 -0.000000287 -0.000000379 25 6 -0.000000326 0.000000104 0.000004319 26 6 0.000000134 -0.000001032 -0.000000583 27 6 -0.000000017 0.000001266 -0.000000096 28 6 -0.000000187 -0.000000362 -0.000000043 29 6 0.000000100 0.000001964 0.000000563 30 6 0.000000049 0.000001258 0.000000335 31 6 0.000000001 0.000001994 0.000000854 32 1 0.000000115 -0.000001332 -0.000002188 33 1 -0.000000098 -0.000001332 0.000001479 34 1 -0.000000110 -0.000002495 0.000000537 35 1 0.000000193 0.000001936 -0.000002289 36 1 0.000000246 0.000001437 -0.000002965 37 1 0.000000270 0.000000667 -0.000003932 38 1 -0.000000102 0.000001485 0.000001537 39 1 0.000000046 0.000002767 0.000000110 40 1 0.000000071 -0.000001572 -0.000001369 41 1 0.000000068 0.000003296 -0.000000374 42 1 -0.000000250 -0.000002933 0.000002294 43 1 0.000000009 -0.000003569 -0.000001172 44 1 -0.000000337 0.000001039 0.000005135 45 1 0.000000029 -0.000002226 -0.000000993 46 1 0.000000013 0.000001823 0.000000104 47 1 0.000000007 -0.000000916 -0.000000159 48 1 -0.000000026 0.000003191 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005135 RMS 0.000001476 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 0.000000051 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 94 DE= 1.64D-11 DEPred=-2.76D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00300 0.00397 0.00613 0.00735 Eigenvalues --- 0.00900 0.01091 0.01311 0.01467 0.01516 Eigenvalues --- 0.01745 0.01837 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02287 0.02319 0.02486 Eigenvalues --- 0.02511 0.02795 0.02844 0.03832 0.04069 Eigenvalues --- 0.04770 0.04906 0.05226 0.05546 0.05651 Eigenvalues --- 0.05720 0.05897 0.06089 0.06798 0.07006 Eigenvalues --- 0.07645 0.08274 0.08334 0.09304 0.12675 Eigenvalues --- 0.14640 0.15639 0.15933 0.15997 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16014 Eigenvalues --- 0.16056 0.16103 0.16195 0.16416 0.17312 Eigenvalues --- 0.17704 0.19658 0.21168 0.22028 0.22301 Eigenvalues --- 0.22639 0.23075 0.23476 0.24062 0.24121 Eigenvalues --- 0.24409 0.24696 0.24936 0.25011 0.25231 Eigenvalues --- 0.25645 0.25877 0.26067 0.26605 0.27758 Eigenvalues --- 0.28666 0.29006 0.29406 0.30460 0.31632 Eigenvalues --- 0.32674 0.33429 0.34077 0.34379 0.34499 Eigenvalues --- 0.34564 0.34578 0.34747 0.34982 0.35252 Eigenvalues --- 0.35473 0.35488 0.35544 0.35590 0.35624 Eigenvalues --- 0.35702 0.35866 0.36024 0.36141 0.36285 Eigenvalues --- 0.37344 0.40197 0.40987 0.42277 0.42615 Eigenvalues --- 0.43082 0.44061 0.44966 0.45946 0.46631 Eigenvalues --- 0.46698 0.46781 0.47477 0.47547 0.47796 Eigenvalues --- 0.48081 0.49687 0.50460 0.50621 0.52677 Eigenvalues --- 0.52921 0.53864 0.56100 0.56967 0.62495 Eigenvalues --- 0.64559 0.67490 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.25856629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52098 0.47902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 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D25 3.13130 -0.00000 0.00000 -0.00000 0.00000 3.13130 D26 0.01682 0.00000 -0.00000 0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D30 -0.90952 0.00000 0.00000 -0.00000 0.00000 -0.90952 D31 1.23911 0.00000 0.00000 -0.00000 0.00000 1.23911 D32 -2.99363 -0.00000 0.00000 -0.00000 0.00000 -2.99363 D33 -2.97548 0.00000 0.00000 -0.00000 0.00000 -2.97548 D34 -0.82686 0.00000 0.00000 -0.00000 0.00000 -0.82686 D35 1.22359 0.00000 0.00000 -0.00000 0.00000 1.22359 D36 1.18433 0.00000 0.00000 -0.00000 0.00000 1.18433 D37 -2.95023 0.00000 0.00000 -0.00000 0.00000 -2.95023 D38 -0.89978 -0.00000 0.00000 -0.00000 0.00000 -0.89977 D39 1.29236 -0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 -0.00000 -0.00000 0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25912 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0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 -0.00000 -0.00000 1.86273 D64 -1.27691 -0.00000 0.00000 -0.00000 0.00000 -1.27691 D65 -2.26087 -0.00000 0.00000 -0.00000 0.00000 -2.26087 D66 0.88267 0.00000 0.00000 -0.00000 0.00000 0.88267 D67 -0.17236 -0.00000 0.00000 -0.00000 0.00000 -0.17236 D68 2.97119 0.00000 0.00000 -0.00000 0.00000 2.97119 D69 0.00876 -0.00000 -0.00000 0.00000 -0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00000 0.00000 -0.00000 -3.12532 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D89 -2.95269 -0.00000 -0.00002 0.00000 -0.00002 -2.95271 D90 0.18926 -0.00000 -0.00002 0.00000 -0.00002 0.18924 D91 0.19868 -0.00000 -0.00003 0.00000 -0.00002 0.19865 D92 -2.94256 -0.00000 -0.00003 0.00000 -0.00002 -2.94258 D93 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000015 0.000004 NO Predicted change in Energy=-2.044223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571567 2.611221 2 9 0 -3.549524 -0.897120 1.751080 3 9 0 -6.947290 -0.978529 -1.464775 4 8 0 -0.786408 0.288434 -1.238363 5 7 0 -2.180523 2.002260 0.773480 6 7 0 1.563256 -1.046934 0.241371 7 7 0 -1.974238 2.736715 -0.338709 8 7 0 -3.798879 3.473448 0.762243 9 7 0 8.678224 0.816129 -1.719460 10 6 0 -1.504053 -0.188473 -0.127706 11 6 0 -0.870762 -1.550156 0.279588 12 6 0 -1.369834 0.828207 1.031397 13 6 0 -2.977506 -0.400399 -0.488769 14 6 0 -0.778386 -2.495466 -0.920784 15 6 0 0.492172 -1.365269 0.895448 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426572 -0.254429 -1.801820 18 6 0 2.659913 -0.941222 1.072562 19 6 0 -5.271456 -0.949377 0.170838 20 6 0 -4.760804 -0.446795 -2.148057 21 6 0 -3.278484 2.444672 1.407114 22 6 0 2.403263 -1.186809 2.393782 23 6 0 -5.659416 -0.790783 -1.151147 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968131 3.607881 -0.299695 26 6 0 5.148924 -0.668190 1.227448 27 6 0 4.018632 -0.123077 -0.836910 28 6 0 6.363548 -0.309377 0.665064 29 6 0 5.229480 0.236673 -1.409413 30 6 0 6.405821 0.145866 -0.657929 31 6 0 7.664670 0.517231 -1.246619 32 1 0 -1.528609 -1.982809 1.041213 33 1 0 -0.322143 1.130796 1.103926 34 1 0 -1.694223 0.405387 1.982311 35 1 0 -0.109020 -2.071968 -1.670119 36 1 0 -1.764322 -2.646636 -1.366315 37 1 0 -0.385594 -3.463923 -0.603891 38 1 0 -1.010269 1.228969 -1.350747 39 1 0 -2.700457 0.008085 -2.562257 40 1 0 -5.980415 -1.215601 0.944462 41 1 0 -5.107672 -0.334456 -3.168011 42 1 0 -3.645451 1.993844 2.318729 43 1 0 3.080926 -1.154940 3.233786 44 1 0 -3.090140 4.364756 -1.060838 45 1 0 5.128726 -1.036503 2.247615 46 1 0 3.098630 -0.057475 -1.406004 47 1 0 7.280455 -0.384550 1.238702 48 1 0 5.271307 0.588814 -2.434034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970452 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333122 8.680150 3.081192 4.857634 7 N 5.886850 4.478114 6.308907 2.866076 1.348681 8 N 7.036571 4.487966 5.890009 4.818891 2.187143 9 N 9.348776 12.825666 15.730300 9.491532 11.204197 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168066 6.375923 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246555 9.936691 4.327767 5.673038 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810730 3.370364 5.781539 4.225914 1.342661 22 C 1.716613 5.994386 10.117544 5.053991 5.814347 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625238 11.091285 5.126793 6.668633 25 C 7.005988 4.983848 6.182740 4.081634 2.085677 26 C 4.704224 8.717201 12.396079 6.497963 7.813973 27 C 4.970670 8.035784 11.017144 4.839310 6.748329 28 C 6.078994 9.989688 13.496754 7.423091 8.851924 29 C 6.288889 9.399208 12.237381 6.018542 7.924043 30 C 6.759237 10.295632 13.424636 7.217021 8.900586 31 C 8.193566 11.693791 14.689938 8.454179 10.159426 32 H 2.793053 2.401402 6.053979 3.302403 4.046906 33 H 3.272991 3.866166 7.412156 2.532081 2.078995 34 H 3.201769 2.278626 6.433688 3.348216 2.061011 35 H 4.394178 4.992188 6.928183 2.493345 5.182822 36 H 4.823986 3.995736 5.445681 3.096340 5.134607 37 H 3.898090 4.705828 7.069240 3.826668 5.915917 38 H 5.159406 4.537555 6.335161 0.973319 2.545548 39 H 6.413113 4.488340 4.495939 2.344115 3.920996 40 H 6.937543 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662996 2.947728 5.835413 4.871904 2.129291 43 H 2.453564 6.799100 11.075772 6.086027 6.610890 44 H 7.964204 5.983749 6.602383 4.685626 3.126261 45 H 4.431681 8.693561 12.633897 6.992590 8.051849 46 H 4.896164 7.407439 10.088226 3.904009 6.071418 47 H 6.783164 10.854203 14.494493 8.465403 9.768490 48 H 7.114329 9.875740 12.356785 6.181891 8.235031 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611743 10.911923 12.996087 0.000000 10 C 3.206487 2.970239 4.412244 10.354790 0.000000 11 C 2.485787 4.469587 5.834674 10.038856 1.555997 12 C 3.569778 2.425880 3.601389 10.417813 1.547634 13 C 4.644312 3.297051 4.152875 11.783487 1.531777 14 C 2.988668 5.398573 6.898108 10.051469 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078721 4.235911 12.894633 2.562437 17 C 5.449870 3.632755 4.539834 12.152323 2.550115 18 C 1.380113 6.082291 7.829534 6.863216 4.398397 19 C 6.835772 4.971776 4.698896 14.187452 3.855052 20 C 6.786992 4.601459 4.976289 13.505041 3.841220 21 C 6.082164 2.198692 1.321003 12.465572 3.526717 22 C 2.314747 6.482519 7.927577 7.765672 4.756227 23 C 7.360143 5.165640 5.030539 14.438596 4.321718 24 C 2.458449 6.848654 8.758803 5.388414 5.515468 25 C 6.518706 1.322224 1.354964 12.060149 4.072519 26 C 3.738022 8.048954 9.870803 4.831504 6.806517 27 C 2.836384 6.658912 8.752472 4.834542 5.568420 28 C 4.875070 8.933358 10.844082 3.508624 7.908365 29 C 4.220655 7.700010 9.833822 3.510803 6.867604 30 C 5.067736 8.777231 10.827076 2.596135 7.934672 31 C 6.472092 9.932721 12.007818 1.157675 9.263664 32 H 3.327948 4.937273 5.916306 10.937769 2.141638 33 H 3.006865 2.718380 4.206240 9.438068 2.157383 34 H 3.968788 3.301610 3.915500 11.020865 2.200229 35 H 2.738794 5.326830 7.091057 9.249821 2.805835 36 H 4.026968 5.484570 6.791584 11.007371 2.764861 37 H 3.217813 6.406404 7.851366 10.085442 3.493748 38 H 3.786503 2.055907 4.156772 9.704292 1.936180 39 H 5.210820 3.594020 4.926212 11.438427 2.719753 40 H 7.578242 5.772069 5.174890 15.036625 4.716180 41 H 7.525476 5.220675 5.626719 13.909460 4.717079 42 H 6.379057 3.225955 2.153002 13.021787 3.915755 43 H 3.357013 7.311797 8.652295 7.729780 5.766778 44 H 7.255083 2.101720 2.149503 12.309384 4.911038 45 H 4.091173 8.448570 10.111781 5.636387 7.096130 46 H 2.459725 5.889024 8.046387 5.656262 4.778692 47 H 5.841215 9.893425 11.741499 3.485127 8.892306 48 H 4.856244 7.842307 10.040198 3.488462 7.199224 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401300 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432111 6.006211 5.384728 22 C 3.914215 4.489170 6.154691 4.777220 2.434979 23 C 5.055182 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541434 7.011359 5.306237 3.583362 25 C 5.598203 3.471735 4.012748 6.513953 6.175296 26 C 6.157347 6.691177 8.309993 6.564057 4.720327 27 C 5.214335 5.781962 7.010282 5.352257 4.120683 28 C 7.350058 7.825183 9.412486 7.635517 5.970012 29 C 6.577114 7.061048 8.282998 6.617990 5.506422 30 C 7.530211 7.986252 9.400736 7.658888 6.298234 31 C 8.913865 9.322464 10.708515 8.970380 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941349 2.862580 3.749746 6.234453 5.516274 43 H 4.949678 5.347211 7.150619 5.826814 3.494812 44 H 6.458216 4.454669 4.800692 7.240612 7.035140 45 H 6.334889 6.869324 8.579244 6.860124 4.840876 46 H 4.563484 5.166481 6.154539 4.605485 3.714920 47 H 8.289805 8.737349 10.402412 8.606061 6.867345 48 H 7.047265 7.494750 8.532615 6.957118 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394961 4.195752 6.844031 4.125516 4.816336 22 C 6.639136 7.242886 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743035 1.474997 9.247839 9.114462 25 C 4.527836 4.169411 7.365617 5.127895 4.803177 26 C 9.115115 9.104219 2.508727 10.477586 10.471187 27 C 8.082054 7.508620 2.482249 9.381048 8.882702 28 C 10.308608 10.096285 3.779179 11.663069 11.475353 29 C 9.404224 8.678847 3.761689 10.685202 10.040841 30 C 10.438478 9.906799 4.267105 11.757772 11.281189 31 C 11.791811 11.131907 5.705548 13.095934 12.495373 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121999 4.472101 3.631377 5.449172 5.724150 34 H 2.942716 4.213792 4.647526 4.232425 5.214410 35 H 4.574239 3.785096 4.058063 5.594648 4.950627 36 H 3.412978 2.945403 5.332018 4.188498 3.798595 37 H 4.592678 4.580768 4.295304 5.549306 5.534435 38 H 3.968443 2.870968 4.904324 5.021765 4.184543 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325085 4.699102 7.065774 3.989972 5.210845 43 H 7.553115 8.277426 2.212197 8.898663 9.537213 44 H 5.402690 4.690320 8.109742 5.874961 5.208088 45 H 9.241010 9.497510 2.735848 10.605865 10.838472 46 H 7.309099 6.540163 2.667728 8.563893 7.903981 47 H 11.246883 11.131134 4.656919 12.609910 12.508634 48 H 9.742274 8.761498 4.632127 10.968192 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762531 8.816471 0.000000 24 C 7.899854 2.538231 9.763687 0.000000 25 C 2.088677 7.687376 5.226493 8.133904 0.000000 26 C 8.985733 3.027863 11.067654 1.400670 9.300728 27 C 8.054619 3.765410 9.706142 1.400365 7.938735 28 C 10.055058 4.409332 12.168896 2.421337 10.166410 29 C 9.230034 4.947534 10.940311 2.420661 8.932936 30 C 10.165366 5.206672 12.111586 2.792280 9.999243 31 C 11.424095 6.621078 13.388476 4.230740 11.113292 32 H 4.774781 4.233518 4.826068 5.696569 5.926725 33 H 3.249330 3.803007 6.104449 4.653479 3.886818 34 H 2.645641 4.415177 5.193471 5.933284 4.133565 35 H 6.317825 4.859050 5.719936 4.845699 6.504865 36 H 5.992163 5.799844 4.319982 6.366726 6.458004 37 H 6.879277 4.684978 5.937875 5.333977 7.534749 38 H 3.772073 5.613349 5.072850 5.600866 3.255328 39 H 4.693291 7.213741 3.374146 7.351666 4.260207 40 H 4.572972 8.508079 2.162195 9.974884 5.821320 41 H 5.656965 9.384786 2.140186 9.782835 5.324180 42 H 1.081181 6.834407 4.883671 8.236863 3.149607 43 H 7.532333 1.079745 9.785389 2.942394 8.471189 44 H 3.132568 8.540009 5.760982 8.749212 1.080316 45 H 9.138173 2.733515 11.313530 2.160887 9.675649 46 H 7.405536 4.024588 8.792387 2.144887 7.173866 47 H 10.932706 5.075907 13.164979 3.406416 11.105841 48 H 9.554975 5.889509 11.091879 3.405840 9.030975 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808256 6.144740 8.076385 7.523525 8.388892 33 H 5.760571 4.917456 6.853113 6.159289 7.024224 34 H 6.967858 6.392495 8.195956 7.711674 8.523434 35 H 6.165425 4.640035 7.103093 5.822144 6.956038 36 H 7.644267 6.331760 8.697790 7.564958 8.663205 37 H 6.465355 5.532880 7.557270 6.772911 7.691347 38 H 6.941323 5.232772 7.797639 6.318430 7.526719 39 H 8.742539 6.938313 9.626659 8.016558 9.304286 40 H 11.146386 10.215079 12.380336 11.546062 12.563442 41 H 11.163745 9.421685 12.094709 10.501217 11.793716 42 H 9.253018 8.554389 10.402859 9.785248 10.644415 43 H 2.922145 4.302859 4.253106 5.302090 5.281331 44 H 9.922146 8.409842 10.686368 9.294011 10.398781 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348096 3.339764 0.000000 34 H 9.900877 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242458 4.689393 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778360 37 H 9.003857 2.491294 4.902255 4.834513 1.775070 38 H 8.704710 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280406 4.511957 4.671558 3.440651 40 H 13.928097 4.518467 6.127565 4.698529 6.484033 41 H 12.944105 5.765789 6.580099 6.222927 5.499923 42 H 11.950352 4.682609 3.642111 2.538437 6.704333 43 H 6.624265 5.171127 4.619716 5.177148 5.921569 44 H 11.423831 6.866481 4.775616 5.185165 7.119671 45 H 4.588548 6.831618 5.976385 6.978686 6.622296 46 H 4.604825 5.577376 4.406067 5.887815 3.796967 47 H 2.671638 8.955057 7.753318 9.040011 8.118680 48 H 2.672689 8.057880 6.640602 8.249628 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792833 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016273 6.225300 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217093 6.996827 4.581950 5.353529 4.200143 43 H 6.845620 5.663561 6.590815 8.268684 9.346261 44 H 7.142179 8.295274 3.773999 4.624574 6.596612 45 H 7.947775 6.665672 7.467786 9.247818 11.186746 46 H 5.509413 4.938329 4.305931 5.913597 9.449603 47 H 9.680452 8.464396 8.834297 10.687379 13.290143 48 H 7.817176 7.195459 6.406364 7.993917 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137050 0.000000 43 H 10.426377 7.483069 0.000000 44 H 5.531112 4.165461 9.326998 0.000000 45 H 11.601971 9.283008 2.275971 10.376378 0.000000 46 H 8.397904 7.972714 4.767850 7.614207 4.292868 47 H 13.148663 11.233817 4.712738 11.635852 2.464323 48 H 10.445782 10.201541 6.321600 9.276702 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188684316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2762 1900. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000004 -0.000002987 -0.000001760 2 9 0.000000011 -0.000002326 -0.000001022 3 9 0.000000075 0.000001170 -0.000001164 4 8 -0.000000024 0.000001372 0.000000407 5 7 -0.000000175 -0.000001162 0.000002299 6 7 0.000000083 -0.000000203 -0.000001030 7 7 -0.000000142 0.000000240 0.000003371 8 7 -0.000000328 -0.000001134 0.000003973 9 7 -0.000000012 0.000002624 0.000001229 10 6 0.000000025 0.000000001 -0.000000046 11 6 0.000000099 -0.000000382 -0.000001677 12 6 -0.000000034 -0.000001282 0.000001098 13 6 -0.000000016 0.000000325 -0.000000422 14 6 0.000000177 0.000000965 -0.000002807 15 6 0.000000039 -0.000001050 -0.000001401 16 6 0.000000040 -0.000000836 -0.000000789 17 6 0.000000072 0.000001834 -0.000000237 18 6 0.000000067 -0.000001061 -0.000000892 19 6 0.000000077 -0.000000608 -0.000001105 20 6 0.000000034 0.000002130 -0.000000508 21 6 -0.000000102 -0.000001914 0.000002891 22 6 0.000000068 -0.000002653 -0.000001236 23 6 0.000000099 0.000000908 -0.000000849 24 6 -0.000000036 -0.000000291 -0.000000521 25 6 -0.000000346 0.000000091 0.000004369 26 6 0.000000085 -0.000001081 -0.000000573 27 6 0.000000068 0.000001300 -0.000000003 28 6 0.000000015 -0.000000310 -0.000000266 29 6 0.000000112 0.000002005 0.000000638 30 6 0.000000099 0.000001262 0.000000334 31 6 -0.000000305 0.000001915 0.000001004 32 1 0.000000133 -0.000001336 -0.000002225 33 1 -0.000000132 -0.000001331 0.000001444 34 1 -0.000000087 -0.000002458 0.000000543 35 1 0.000000189 0.000001926 -0.000002302 36 1 0.000000219 0.000001437 -0.000002991 37 1 0.000000261 0.000000658 -0.000003929 38 1 -0.000000068 0.000001492 0.000001535 39 1 0.000000059 0.000002775 0.000000078 40 1 0.000000076 -0.000001562 -0.000001404 41 1 0.000000073 0.000003301 -0.000000378 42 1 -0.000000254 -0.000003003 0.000002386 43 1 0.000000025 -0.000003561 -0.000001159 44 1 -0.000000314 0.000000982 0.000005159 45 1 0.000000027 -0.000002308 -0.000000955 46 1 0.000000027 0.000001876 0.000000134 47 1 -0.000000032 -0.000000973 -0.000000185 48 1 -0.000000035 0.000003225 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001478 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 0.000000061 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 95 DE= 1.82D-12 DEPred=-2.04D-11 R=-8.90D-02 Trust test=-8.90D-02 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00262 0.00330 0.00376 0.00594 0.00733 Eigenvalues --- 0.00883 0.01093 0.01292 0.01468 0.01513 Eigenvalues --- 0.01740 0.01834 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02285 0.02319 0.02480 Eigenvalues --- 0.02509 0.02797 0.02841 0.03831 0.04062 Eigenvalues --- 0.04782 0.04906 0.05227 0.05545 0.05651 Eigenvalues --- 0.05718 0.05902 0.06071 0.06701 0.06925 Eigenvalues --- 0.07638 0.08252 0.08310 0.09291 0.12668 Eigenvalues --- 0.14633 0.15602 0.15931 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16015 Eigenvalues --- 0.16058 0.16095 0.16178 0.16410 0.17280 Eigenvalues --- 0.17732 0.19611 0.21166 0.22029 0.22294 Eigenvalues --- 0.22635 0.23016 0.23460 0.24064 0.24111 Eigenvalues --- 0.24437 0.24734 0.24937 0.25016 0.25223 Eigenvalues --- 0.25576 0.25911 0.26059 0.26596 0.27708 Eigenvalues --- 0.28583 0.28932 0.29387 0.30338 0.31629 Eigenvalues --- 0.32657 0.33432 0.34067 0.34373 0.34499 Eigenvalues --- 0.34569 0.34577 0.34766 0.34994 0.35249 Eigenvalues --- 0.35470 0.35485 0.35541 0.35588 0.35624 Eigenvalues --- 0.35701 0.35843 0.36015 0.36123 0.36298 Eigenvalues --- 0.37209 0.40209 0.40983 0.42288 0.42612 Eigenvalues --- 0.43055 0.44042 0.44867 0.45930 0.46627 Eigenvalues --- 0.46685 0.46784 0.47466 0.47538 0.47795 Eigenvalues --- 0.48079 0.49620 0.49980 0.50528 0.52653 Eigenvalues --- 0.52908 0.53864 0.55982 0.56929 0.62381 Eigenvalues --- 0.64653 0.67332 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.79451540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61605108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 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-0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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 0.000024 0.000004 NO Predicted change in Energy=-1.832498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571558 2.611229 2 9 0 -3.549525 -0.897121 1.751084 3 9 0 -6.947288 -0.978532 -1.464775 4 8 0 -0.786406 0.288432 -1.238358 5 7 0 -2.180524 2.002265 0.773475 6 7 0 1.563257 -1.046931 0.241376 7 7 0 -1.974226 2.736721 -0.338710 8 7 0 -3.798895 3.473435 0.762208 9 7 0 8.678223 0.816128 -1.719465 10 6 0 -1.504052 -0.188472 -0.127701 11 6 0 -0.870761 -1.550153 0.279599 12 6 0 -1.369837 0.828212 1.031399 13 6 0 -2.977505 -0.400400 -0.488765 14 6 0 -0.778387 -2.495468 -0.920770 15 6 0 0.492173 -1.365264 0.895456 16 6 0 -3.933657 -0.749685 0.462340 17 6 0 -3.426570 -0.254429 -1.801817 18 6 0 2.659916 -0.941219 1.072565 19 6 0 -5.271455 -0.949380 0.170840 20 6 0 -4.760801 -0.446796 -2.148054 21 6 0 -3.278502 2.444665 1.407089 22 6 0 2.403268 -1.186802 2.393786 23 6 0 -5.659414 -0.790785 -1.151146 24 6 0 3.963372 -0.574835 0.487433 25 6 0 -2.968129 3.607877 -0.299715 26 6 0 5.148932 -0.668231 1.227433 27 6 0 4.018627 -0.123036 -0.836896 28 6 0 6.363555 -0.309418 0.665047 29 6 0 5.229473 0.236715 -1.409400 30 6 0 6.405821 0.145867 -0.657931 31 6 0 7.664669 0.517230 -1.246623 32 1 0 -1.528607 -1.982803 1.041226 33 1 0 -0.322146 1.130801 1.103931 34 1 0 -1.694228 0.405396 1.982315 35 1 0 -0.109021 -2.071974 -1.670107 36 1 0 -1.764323 -2.646640 -1.366299 37 1 0 -0.385595 -3.463924 -0.603873 38 1 0 -1.010261 1.228968 -1.350742 39 1 0 -2.700454 0.008086 -2.562253 40 1 0 -5.980414 -1.215605 0.944463 41 1 0 -5.107669 -0.334456 -3.168009 42 1 0 -3.645481 1.993833 2.318697 43 1 0 3.080934 -1.154929 3.233788 44 1 0 -3.090132 4.364750 -1.060860 45 1 0 5.128739 -1.036580 2.247587 46 1 0 3.098620 -0.057403 -1.405979 47 1 0 7.280468 -0.384624 1.238673 48 1 0 5.271295 0.588888 -2.434010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970457 3.352062 6.051194 2.988019 0.000000 6 N 2.561594 5.333123 8.680150 3.081189 4.857636 7 N 5.886850 4.478126 6.308919 2.866077 1.348681 8 N 7.036581 4.487965 5.889978 4.818879 2.187143 9 N 9.348774 12.825668 15.730297 9.491530 11.204198 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125299 6.347738 2.385729 3.818254 12 C 3.567250 2.871543 6.372061 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168059 6.375922 2.801969 5.006601 15 C 1.746457 4.157713 7.814463 2.987078 4.300981 16 C 5.213305 1.352832 3.584427 3.724949 3.277729 17 C 6.213518 3.612655 3.610177 2.753661 3.643820 18 C 2.536444 6.246558 9.936692 4.327764 5.673043 19 C 6.521854 2.337722 2.341901 4.861448 4.316159 20 C 7.363725 4.107707 2.351667 4.142936 4.603375 21 C 5.810742 3.370359 5.781510 4.225904 1.342662 22 C 1.716613 5.994391 10.117548 5.053989 5.814354 23 C 7.468297 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625241 11.091284 5.126790 6.668637 25 C 7.005992 4.983855 6.182735 4.081627 2.085677 26 C 4.704224 8.717210 12.396080 6.497967 7.813997 27 C 4.970669 8.035780 11.017141 4.839300 6.748309 28 C 6.078994 9.989696 13.496755 7.423094 8.851945 29 C 6.288887 9.399205 12.237377 6.018533 7.924025 30 C 6.759236 10.295634 13.424633 7.217018 8.900588 31 C 8.193565 11.693793 14.689935 8.454176 10.159427 32 H 2.793053 2.401398 6.053982 3.302404 4.046906 33 H 3.272992 3.866167 7.412155 2.532082 2.078995 34 H 3.201778 2.278628 6.433686 3.348216 2.061011 35 H 4.394177 4.992183 6.928179 2.493346 5.182822 36 H 4.823985 3.995727 5.445678 3.096343 5.134605 37 H 3.898088 4.705821 7.069239 3.826669 5.915917 38 H 5.159402 4.537558 6.335167 0.973319 2.545545 39 H 6.413115 4.488339 4.495939 2.344114 3.920989 40 H 6.937548 2.580948 2.606813 5.831342 4.982277 41 H 8.317340 5.190556 2.588443 4.773348 5.437255 42 H 5.663012 2.947713 5.835370 4.871892 2.129291 43 H 2.453565 6.799107 11.075777 6.086024 6.610896 44 H 7.964205 5.983758 6.602383 4.685619 3.126261 45 H 4.431681 8.693574 12.633899 6.992597 8.051888 46 H 4.896162 7.407429 10.088221 3.903989 6.071376 47 H 6.783164 10.854214 14.494495 8.465409 9.768522 48 H 7.114327 9.875733 12.356779 6.181878 8.234999 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611743 10.911913 12.996094 0.000000 10 C 3.206487 2.970243 4.412234 10.354790 0.000000 11 C 2.485786 4.469589 5.834666 10.038856 1.555997 12 C 3.569781 2.425880 3.601388 10.417817 1.547635 13 C 4.644311 3.297060 4.152856 11.783486 1.531777 14 C 2.988668 5.398576 6.898094 10.051470 2.545149 15 C 1.294750 4.942931 6.468696 8.866098 2.533102 16 C 5.509378 4.078734 4.235897 12.894633 2.562437 17 C 5.449868 3.632762 4.539804 12.152320 2.550115 18 C 1.380113 6.082287 7.829543 6.863215 4.398397 19 C 6.835772 4.971790 4.698877 14.187452 3.855052 20 C 6.786991 4.601468 4.976254 13.505037 3.841220 21 C 6.082168 2.198692 1.321003 12.465583 3.526707 22 C 2.314747 6.482517 7.927591 7.765669 4.756229 23 C 7.360143 5.165652 5.030510 14.438594 4.321718 24 C 2.458449 6.848648 8.758812 5.388413 5.515469 25 C 6.518702 1.322224 1.354964 12.060144 4.072515 26 C 3.738019 8.048968 9.870838 4.831503 6.806523 27 C 2.836388 6.658880 8.752451 4.834542 5.568413 28 C 4.875068 8.933370 10.844115 3.508623 7.908371 29 C 4.220658 7.699980 9.833803 3.510803 6.867598 30 C 5.067736 8.777222 10.827084 2.596135 7.934672 31 C 6.472092 9.932711 12.007825 1.157675 9.263664 32 H 3.327948 4.937277 5.916299 10.937770 2.141638 33 H 3.006870 2.718374 4.206244 9.438073 2.157383 34 H 3.968795 3.301610 3.915501 11.020872 2.200230 35 H 2.738794 5.326833 7.091043 9.249823 2.805835 36 H 4.026968 5.484576 6.791564 11.007373 2.764861 37 H 3.217813 6.406407 7.851353 10.085444 3.493748 38 H 3.786496 2.055907 4.156762 9.704284 1.936181 39 H 5.210818 3.594022 4.926181 11.438423 2.719753 40 H 7.578242 5.772084 5.174876 15.036625 4.716180 41 H 7.525475 5.220682 5.626680 13.909455 4.717079 42 H 6.379064 3.225955 2.153002 13.021805 3.915742 43 H 3.357013 7.311793 8.652312 7.729775 5.766779 44 H 7.255077 2.101720 2.149503 12.309373 4.911035 45 H 4.091168 8.448600 10.111836 5.636388 7.096140 46 H 2.459732 5.888969 8.046339 5.656262 4.778678 47 H 5.841212 9.893447 11.741547 3.485126 8.892314 48 H 4.856248 7.842261 10.040159 3.488462 7.199215 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862186 4.489376 17 C 3.541660 3.664611 1.395375 3.579298 4.885262 18 C 3.669506 4.401306 5.874585 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875414 5.823868 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798648 2.529242 3.432092 6.006198 5.384730 22 C 3.914215 4.489176 6.154693 4.777219 2.434980 23 C 5.055182 5.077906 2.789944 5.175272 6.508505 24 C 4.935917 5.541440 7.011359 5.306237 3.583362 25 C 5.598199 3.471735 4.012743 6.513947 6.175294 26 C 6.157343 6.691197 8.309997 6.564044 4.720325 27 C 5.214339 5.781950 7.010277 5.352272 4.120685 28 C 7.350056 7.825201 9.412490 7.635507 5.970010 29 C 6.577117 7.061039 8.282993 6.618003 5.506424 30 C 7.530212 7.986256 9.400735 7.658889 6.298234 31 C 8.913865 9.322467 10.708513 8.970381 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857975 1.092921 3.454300 4.178206 2.633803 34 H 2.720572 1.090066 2.898679 4.204959 3.016098 35 H 2.157290 4.159191 3.523908 1.090369 2.728184 36 H 2.170188 4.240185 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724489 38 H 3.225056 2.442232 2.695902 3.756337 3.746032 39 H 3.721829 3.918862 2.131424 3.557611 4.902521 40 H 5.163577 5.044023 3.425809 5.672586 6.474503 41 H 5.596008 5.740924 3.423492 5.335048 6.995180 42 H 4.941339 2.862580 3.749718 6.234437 5.516278 43 H 4.949679 5.347216 7.150622 5.826813 3.494813 44 H 6.458213 4.454668 4.800691 7.240607 7.035137 45 H 6.334882 6.869356 8.579250 6.860100 4.840871 46 H 4.563492 5.166453 6.154528 4.605516 3.714925 47 H 8.289801 8.737374 10.402418 8.606044 6.867343 48 H 7.047271 7.494730 8.532606 6.957141 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394945 4.195725 6.844043 4.125495 4.816305 22 C 6.639140 7.242887 1.368139 7.993700 8.514682 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743033 1.474997 9.247840 9.114460 25 C 4.527838 4.169399 7.365618 5.127896 4.803166 26 C 9.115120 9.104220 2.508726 10.477590 10.471187 27 C 8.082049 7.508615 2.482249 9.381045 8.882698 28 C 10.308613 10.096286 3.779178 11.663072 11.475353 29 C 9.404220 8.678842 3.761689 10.685199 10.040836 30 C 10.438478 9.906797 4.267104 11.757772 11.281186 31 C 11.791811 11.131904 5.705547 13.095933 12.495369 32 H 2.764046 3.830461 4.316202 3.979252 4.793527 33 H 4.121999 4.472100 3.631384 5.449172 5.724149 34 H 2.942715 4.213790 4.647536 4.232423 5.214408 35 H 4.574234 3.785095 4.058062 5.594643 4.950626 36 H 3.412971 2.945406 5.332017 4.188492 3.798597 37 H 4.592673 4.580770 4.295302 5.549301 5.534437 38 H 3.968447 2.870972 4.904318 5.021771 4.184548 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325056 4.699068 7.065791 3.989936 5.210804 43 H 7.553120 8.277428 2.212196 8.898668 9.537215 44 H 5.402696 4.690312 8.109739 5.874966 5.208081 45 H 9.241019 9.497512 2.735846 10.605872 10.838473 46 H 7.309089 6.540154 2.667728 8.563885 7.903974 47 H 11.246891 11.131136 4.656919 12.609916 12.508635 48 H 9.742267 8.761490 4.632127 10.968186 10.089468 21 22 23 24 25 21 C 0.000000 22 C 6.814957 0.000000 23 C 4.762504 8.816474 0.000000 24 C 7.899866 2.538230 9.763687 0.000000 25 C 2.088677 7.687380 5.226488 8.133904 0.000000 26 C 8.985769 3.027865 11.067655 1.400670 9.300751 27 C 8.054604 3.765407 9.706138 1.400365 7.938705 28 C 10.055092 4.409333 12.168897 2.421337 10.166430 29 C 9.230022 4.947531 10.940307 2.420661 8.932907 30 C 10.165377 5.206670 12.111584 2.792280 9.999239 31 C 11.424106 6.621076 13.388473 4.230739 11.113287 32 H 4.774773 4.233519 4.826071 5.696569 5.926723 33 H 3.249336 3.803011 6.104449 4.653486 3.886818 34 H 2.645643 4.415188 5.193469 5.933293 4.133566 35 H 6.317814 4.859049 5.719932 4.845698 6.504858 36 H 5.992145 5.799844 4.319979 6.366725 6.457998 37 H 6.879266 4.684976 5.937874 5.333976 7.534744 38 H 3.772064 5.613343 5.072855 5.600859 3.255321 39 H 4.693264 7.213741 3.374146 7.351664 4.260190 40 H 4.572956 8.508084 2.162195 9.974886 5.821324 41 H 5.656932 9.384787 2.140186 9.782833 5.324165 42 H 1.081181 6.834431 4.883629 8.236882 3.149607 43 H 7.532352 1.079745 9.785393 2.942392 8.471194 44 H 3.132568 8.540009 5.760981 8.749208 1.080316 45 H 9.138228 2.733520 11.313533 2.160887 9.675691 46 H 7.405497 4.024583 8.792380 2.144887 7.173810 47 H 10.932753 5.075909 13.164982 3.406416 11.105875 48 H 9.554946 5.889505 11.091873 3.405840 9.030927 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808252 6.144744 8.076382 7.523528 8.388892 33 H 5.760596 4.917441 6.853135 6.159278 7.024229 34 H 6.967881 6.392488 8.195977 7.711668 8.523442 35 H 6.165412 4.640052 7.103083 5.822159 6.956039 36 H 7.644255 6.331774 8.697780 7.564971 8.663206 37 H 6.465335 5.532902 7.557254 6.772931 7.691348 38 H 6.941327 5.232750 7.797641 6.318409 7.526711 39 H 8.742539 6.938307 9.626658 8.016551 9.304283 40 H 11.146391 10.215076 12.380341 11.546059 12.563443 41 H 11.163744 9.421680 12.094707 10.501212 11.793712 42 H 9.253061 8.554382 10.402900 9.785243 10.644433 43 H 2.922149 4.302852 4.253108 5.302084 5.281328 44 H 9.922166 8.409806 10.686384 9.293976 10.398772 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348101 3.339762 0.000000 34 H 9.900884 2.572270 1.783362 0.000000 35 H 8.204485 3.061781 4.242462 4.689395 0.000000 36 H 9.946371 2.508469 4.738246 4.531341 1.778360 37 H 9.003858 2.491294 4.902257 4.834514 1.775070 38 H 8.704702 4.038027 2.551188 3.500764 3.436633 39 H 10.460684 4.280411 4.511956 4.671556 3.440654 40 H 13.928097 4.518467 6.127565 4.698528 6.484027 41 H 12.944100 5.765795 6.580097 6.222924 5.499923 42 H 11.950370 4.682598 3.642119 2.538439 6.704319 43 H 6.624261 5.171128 4.619719 5.177159 5.921568 44 H 11.423821 6.866481 4.775614 5.185166 7.119665 45 H 4.588548 6.831610 5.976423 6.978721 6.622273 46 H 4.604824 5.577383 4.406032 5.887793 3.797001 47 H 2.671637 8.955052 7.753348 9.040039 8.118663 48 H 2.672688 8.057886 6.640579 8.249613 6.050747 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948315 4.792834 0.000000 39 H 3.058467 4.609629 2.411444 0.000000 40 H 5.016264 6.225294 5.995525 4.955059 0.000000 41 H 4.446382 6.218227 4.747157 2.505785 4.295408 42 H 6.217068 6.996812 4.581941 5.353498 4.200110 43 H 6.845620 5.663560 6.590808 8.268684 9.346267 44 H 7.142175 8.295270 3.773993 4.624560 6.596621 45 H 7.947752 6.665635 7.467797 9.247819 11.186754 46 H 5.509441 4.938371 4.305892 5.913588 9.449596 47 H 9.680436 8.464371 8.834305 10.687379 13.290150 48 H 7.817197 7.195491 6.406335 7.993909 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137008 0.000000 43 H 10.426379 7.483097 0.000000 44 H 5.531100 4.165461 9.326999 0.000000 45 H 11.601969 9.283070 2.275984 10.376417 0.000000 46 H 8.397898 7.972683 4.767841 7.614145 4.292868 47 H 13.148661 11.233871 4.712743 11.635882 2.464324 48 H 10.445775 10.201519 6.321591 9.276646 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3192256244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3387 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3325 2973. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 -0.000002970 -0.000001638 2 9 0.000000003 -0.000002354 -0.000000947 3 9 0.000000086 0.000001166 -0.000001155 4 8 0.000000007 0.000001350 0.000000467 5 7 -0.000000474 -0.000001163 0.000002243 6 7 0.000000024 -0.000000169 -0.000001042 7 7 -0.000000192 0.000000032 0.000003236 8 7 -0.000000192 -0.000001093 0.000004212 9 7 -0.000000113 0.000002598 0.000001263 10 6 0.000000027 0.000000020 -0.000000099 11 6 0.000000020 -0.000000368 -0.000001759 12 6 0.000000089 -0.000001277 0.000001124 13 6 -0.000000021 0.000000393 -0.000000537 14 6 0.000000178 0.000000951 -0.000002841 15 6 0.000000336 -0.000001034 -0.000001489 16 6 0.000000142 -0.000000788 -0.000000765 17 6 0.000000038 0.000001822 -0.000000239 18 6 -0.000000166 -0.000001063 -0.000001001 19 6 -0.000000031 -0.000000633 -0.000001116 20 6 0.000000128 0.000002146 -0.000000482 21 6 0.000000019 -0.000001900 0.000002890 22 6 0.000000078 -0.000002740 -0.000001130 23 6 0.000000087 0.000000923 -0.000000921 24 6 0.000000093 -0.000000281 -0.000000387 25 6 -0.000000379 0.000000134 0.000004368 26 6 0.000000132 -0.000001040 -0.000000556 27 6 -0.000000058 0.000001252 -0.000000080 28 6 -0.000000165 -0.000000373 0.000000018 29 6 0.000000018 0.000001965 0.000000520 30 6 0.000000032 0.000001239 0.000000367 31 6 0.000000132 0.000002040 0.000000828 32 1 0.000000103 -0.000001338 -0.000002188 33 1 -0.000000096 -0.000001325 0.000001472 34 1 -0.000000114 -0.000002503 0.000000547 35 1 0.000000191 0.000001938 -0.000002285 36 1 0.000000239 0.000001438 -0.000002968 37 1 0.000000271 0.000000663 -0.000003927 38 1 -0.000000123 0.000001484 0.000001539 39 1 0.000000050 0.000002763 0.000000106 40 1 0.000000067 -0.000001569 -0.000001377 41 1 0.000000073 0.000003294 -0.000000357 42 1 -0.000000238 -0.000002944 0.000002289 43 1 0.000000008 -0.000003568 -0.000001167 44 1 -0.000000322 0.000001010 0.000005146 45 1 0.000000020 -0.000002223 -0.000000999 46 1 0.000000009 0.000001815 0.000000113 47 1 0.000000013 -0.000000909 -0.000000164 48 1 -0.000000020 0.000003192 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000057 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 96 DE= -2.18D-11 DEPred=-1.83D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00189 0.00300 0.00398 0.00614 0.00735 Eigenvalues --- 0.00902 0.01096 0.01309 0.01467 0.01515 Eigenvalues --- 0.01756 0.01839 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02289 0.02320 0.02487 Eigenvalues --- 0.02511 0.02799 0.02858 0.03839 0.04071 Eigenvalues --- 0.04775 0.04907 0.05226 0.05546 0.05651 Eigenvalues --- 0.05718 0.05899 0.06068 0.06791 0.07014 Eigenvalues --- 0.07646 0.08260 0.08327 0.09303 0.12675 Eigenvalues --- 0.14640 0.15636 0.15932 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16051 0.16097 0.16190 0.16383 0.17285 Eigenvalues --- 0.17713 0.19638 0.21179 0.22027 0.22302 Eigenvalues --- 0.22637 0.23039 0.23476 0.24060 0.24121 Eigenvalues --- 0.24412 0.24696 0.24936 0.25011 0.25233 Eigenvalues --- 0.25626 0.25878 0.26093 0.26598 0.27753 Eigenvalues --- 0.28655 0.28954 0.29409 0.30459 0.31629 Eigenvalues --- 0.32662 0.33405 0.34079 0.34365 0.34499 Eigenvalues --- 0.34565 0.34578 0.34742 0.34972 0.35248 Eigenvalues --- 0.35474 0.35488 0.35542 0.35588 0.35624 Eigenvalues --- 0.35702 0.35857 0.36005 0.36130 0.36279 Eigenvalues --- 0.37273 0.40194 0.40983 0.42293 0.42604 Eigenvalues --- 0.43081 0.44069 0.44947 0.45949 0.46622 Eigenvalues --- 0.46705 0.46785 0.47473 0.47545 0.47791 Eigenvalues --- 0.48082 0.49685 0.50403 0.50462 0.52633 Eigenvalues --- 0.52912 0.53865 0.55966 0.56904 0.62371 Eigenvalues --- 0.64537 0.67115 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.93493643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44131 0.55869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.153942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571561 2.611225 2 9 0 -3.549525 -0.897120 1.751081 3 9 0 -6.947288 -0.978532 -1.464776 4 8 0 -0.786407 0.288434 -1.238360 5 7 0 -2.180525 2.002262 0.773478 6 7 0 1.563257 -1.046932 0.241373 7 7 0 -1.974235 2.736717 -0.338710 8 7 0 -3.798886 3.473443 0.762230 9 7 0 8.678224 0.816126 -1.719463 10 6 0 -1.504053 -0.188472 -0.127704 11 6 0 -0.870761 -1.550154 0.279593 12 6 0 -1.369836 0.828210 1.031398 13 6 0 -2.977505 -0.400399 -0.488768 14 6 0 -0.778386 -2.495467 -0.920777 15 6 0 0.492173 -1.365266 0.895452 16 6 0 -3.933657 -0.749684 0.462338 17 6 0 -3.426571 -0.254430 -1.801819 18 6 0 2.659915 -0.941220 1.072564 19 6 0 -5.271455 -0.949379 0.170838 20 6 0 -4.760802 -0.446797 -2.148057 21 6 0 -3.278492 2.444670 1.407104 22 6 0 2.403266 -1.186804 2.393785 23 6 0 -5.659414 -0.790785 -1.151148 24 6 0 3.963371 -0.574835 0.487433 25 6 0 -2.968132 3.607880 -0.299703 26 6 0 5.148928 -0.668210 1.227441 27 6 0 4.018630 -0.123057 -0.836903 28 6 0 6.363552 -0.309398 0.665055 29 6 0 5.229477 0.236693 -1.409407 30 6 0 6.405821 0.145865 -0.657930 31 6 0 7.664670 0.517229 -1.246621 32 1 0 -1.528608 -1.982805 1.041219 33 1 0 -0.322145 1.130799 1.103929 34 1 0 -1.694226 0.405391 1.982313 35 1 0 -0.109020 -2.071970 -1.670114 36 1 0 -1.764322 -2.646638 -1.366307 37 1 0 -0.385592 -3.463922 -0.603883 38 1 0 -1.010267 1.228969 -1.350745 39 1 0 -2.700455 0.008085 -2.562255 40 1 0 -5.980415 -1.215604 0.944461 41 1 0 -5.107670 -0.334458 -3.168011 42 1 0 -3.645463 1.993841 2.318717 43 1 0 3.080930 -1.154933 3.233787 44 1 0 -3.090140 4.364753 -1.060847 45 1 0 5.128732 -1.036540 2.247601 46 1 0 3.098625 -0.057440 -1.405992 47 1 0 7.280462 -0.384587 1.238688 48 1 0 5.271302 0.588849 -2.434023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970454 3.352058 6.051194 2.988020 0.000000 6 N 2.561594 5.333123 8.680150 3.081190 4.857635 7 N 5.886850 4.478118 6.308911 2.866076 1.348681 8 N 7.036575 4.487966 5.889998 4.818887 2.187143 9 N 9.348775 12.825667 15.730299 9.491531 11.204200 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567247 2.871542 6.372062 2.404901 1.449875 13 C 4.983477 2.364501 4.128681 2.416048 2.828643 14 C 3.955740 4.168063 6.375922 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987079 4.300981 16 C 5.213303 1.352832 3.584427 3.724949 3.277726 17 C 6.213516 3.612655 3.610177 2.753661 3.643823 18 C 2.536444 6.246557 9.936692 4.327766 5.673041 19 C 6.521851 2.337722 2.341901 4.861448 4.316157 20 C 7.363723 4.107707 2.351667 4.142936 4.603377 21 C 5.810735 3.370362 5.781529 4.225911 1.342661 22 C 1.716613 5.994389 10.117546 5.053990 5.814351 23 C 7.468294 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625240 11.091284 5.126792 6.668636 25 C 7.005990 4.983850 6.182738 4.081632 2.085677 26 C 4.704224 8.717206 12.396079 6.497965 7.813987 27 C 4.970670 8.035783 11.017142 4.839305 6.748320 28 C 6.078994 9.989693 13.496755 7.423093 8.851936 29 C 6.288888 9.399207 12.237379 6.018538 7.924036 30 C 6.759237 10.295634 13.424634 7.217020 8.900589 31 C 8.193566 11.693792 14.689936 8.454178 10.159428 32 H 2.793053 2.401400 6.053980 3.302403 4.046906 33 H 3.272991 3.866167 7.412155 2.532081 2.078995 34 H 3.201773 2.278627 6.433687 3.348216 2.061011 35 H 4.394178 4.992186 6.928180 2.493345 5.182821 36 H 4.823985 3.995732 5.445679 3.096342 5.134606 37 H 3.898089 4.705826 7.069240 3.826668 5.915917 38 H 5.159404 4.537556 6.335163 0.973319 2.545547 39 H 6.413114 4.488339 4.495939 2.344115 3.920993 40 H 6.937545 2.580948 2.606813 5.831342 4.982275 41 H 8.317338 5.190557 2.588443 4.773348 5.437258 42 H 5.663002 2.947723 5.835398 4.871900 2.129291 43 H 2.453564 6.799104 11.075774 6.086025 6.610893 44 H 7.964204 5.983752 6.602383 4.685624 3.126261 45 H 4.431681 8.693568 12.633898 6.992593 8.051869 46 H 4.896163 7.407434 10.088223 3.903999 6.071399 47 H 6.783164 10.854209 14.494494 8.465406 9.768507 48 H 7.114328 9.875737 12.356782 6.181885 8.235018 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911922 12.996092 0.000000 10 C 3.206487 2.970240 4.412241 10.354790 0.000000 11 C 2.485786 4.469588 5.834671 10.038855 1.555997 12 C 3.569780 2.425880 3.601388 10.417816 1.547634 13 C 4.644311 3.297054 4.152869 11.783487 1.531777 14 C 2.988668 5.398574 6.898103 10.051468 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078726 4.235906 12.894633 2.562437 17 C 5.449869 3.632757 4.539824 12.152322 2.550115 18 C 1.380113 6.082291 7.829538 6.863215 4.398397 19 C 6.835772 4.971781 4.698889 14.187452 3.855052 20 C 6.786991 4.601461 4.976277 13.505039 3.841220 21 C 6.082166 2.198692 1.321003 12.465578 3.526713 22 C 2.314747 6.482520 7.927583 7.765671 4.756228 23 C 7.360143 5.165643 5.030529 14.438595 4.321718 24 C 2.458449 6.848654 8.758808 5.388413 5.515469 25 C 6.518706 1.322224 1.354964 12.060150 4.072517 26 C 3.738021 8.048963 9.870821 4.831503 6.806520 27 C 2.836385 6.658899 8.752463 4.834542 5.568417 28 C 4.875069 8.933367 10.844099 3.508623 7.908368 29 C 4.220656 7.699999 9.833814 3.510802 6.867602 30 C 5.067736 8.777230 10.827081 2.596135 7.934673 31 C 6.472092 9.932720 12.007823 1.157675 9.263664 32 H 3.327948 4.937274 5.916304 10.937769 2.141638 33 H 3.006868 2.718378 4.206241 9.438072 2.157383 34 H 3.968792 3.301610 3.915500 11.020869 2.200229 35 H 2.738794 5.326831 7.091052 9.249821 2.805835 36 H 4.026968 5.484572 6.791577 11.007371 2.764862 37 H 3.217812 6.406405 7.851362 10.085440 3.493748 38 H 3.786501 2.055907 4.156769 9.704290 1.936180 39 H 5.210819 3.594020 4.926202 11.438425 2.719753 40 H 7.578242 5.772074 5.174885 15.036625 4.716180 41 H 7.525475 5.220677 5.626706 13.909457 4.717079 42 H 6.379061 3.225955 2.153002 13.021796 3.915750 43 H 3.357013 7.311797 8.652302 7.729778 5.766778 44 H 7.255082 2.101720 2.149503 12.309383 4.911037 45 H 4.091171 8.448587 10.111808 5.636387 7.096135 46 H 2.459728 5.889000 8.046365 5.656262 4.778686 47 H 5.841213 9.893439 11.741523 3.485127 8.892310 48 H 4.856245 7.842288 10.040181 3.488462 7.199220 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798653 2.529242 3.432105 6.006206 5.384729 22 C 3.914215 4.489173 6.154692 4.777219 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541438 7.011359 5.306236 3.583362 25 C 5.598201 3.471735 4.012746 6.513951 6.175296 26 C 6.157345 6.691188 8.309995 6.564050 4.720326 27 C 5.214337 5.781957 7.010280 5.352263 4.120684 28 C 7.350057 7.825193 9.412488 7.635511 5.970011 29 C 6.577115 7.061045 8.282996 6.617996 5.506423 30 C 7.530211 7.986255 9.400736 7.658887 6.298234 31 C 8.913865 9.322467 10.708514 8.970379 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746035 39 H 3.721826 3.918864 2.131424 3.557607 4.902520 40 H 5.163578 5.044023 3.425809 5.672589 6.474503 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941345 2.862580 3.749736 6.234447 5.516276 43 H 4.949679 5.347213 7.150620 5.826813 3.494812 44 H 6.458215 4.454669 4.800691 7.240610 7.035139 45 H 6.334886 6.869340 8.579247 6.860112 4.840873 46 H 4.563488 5.166468 6.154534 4.605499 3.714922 47 H 8.289803 8.737362 10.402415 8.606052 6.867344 48 H 7.047267 7.494741 8.532611 6.957128 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394955 4.195743 6.844037 4.125509 4.816326 22 C 6.639138 7.242886 1.368139 7.993698 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114461 25 C 4.527837 4.169406 7.365619 5.127895 4.803173 26 C 9.115118 9.104219 2.508727 10.477588 10.471187 27 C 8.082052 7.508617 2.482249 9.381047 8.882700 28 C 10.308611 10.096286 3.779178 11.663071 11.475353 29 C 9.404222 8.678845 3.761689 10.685201 10.040838 30 C 10.438478 9.906798 4.267104 11.757772 11.281188 31 C 11.791811 11.131905 5.705547 13.095933 12.495370 32 H 2.764047 3.830458 4.316202 3.979251 4.793524 33 H 4.121999 4.472101 3.631381 5.449172 5.724150 34 H 2.942715 4.213791 4.647531 4.232424 5.214409 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412975 2.945404 5.332018 4.188495 3.798596 37 H 4.592677 4.580769 4.295301 5.549304 5.534435 38 H 3.968444 2.870969 4.904322 5.021767 4.184544 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325075 4.699091 7.065781 3.989960 5.210831 43 H 7.553117 8.277427 2.212196 8.898665 9.537214 44 H 5.402692 4.690317 8.109742 5.874963 5.208085 45 H 9.241015 9.497511 2.735847 10.605869 10.838473 46 H 7.309094 6.540158 2.667728 8.563889 7.903977 47 H 11.246887 11.131135 4.656919 12.609913 12.508634 48 H 9.742271 8.761494 4.632127 10.968189 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814948 0.000000 23 C 4.762522 8.816472 0.000000 24 C 7.899860 2.538230 9.763687 0.000000 25 C 2.088677 7.687378 5.226491 8.133906 0.000000 26 C 8.985751 3.027864 11.067654 1.400670 9.300741 27 C 8.054612 3.765409 9.706140 1.400365 7.938723 28 C 10.055075 4.409333 12.168896 2.421337 10.166422 29 C 9.230029 4.947533 10.940309 2.420661 8.932924 30 C 10.165372 5.206671 12.111585 2.792280 9.999244 31 C 11.424101 6.621077 13.388474 4.230740 11.113292 32 H 4.774778 4.233519 4.826069 5.696569 5.926724 33 H 3.249332 3.803009 6.104449 4.653483 3.886818 34 H 2.645642 4.415182 5.193470 5.933289 4.133566 35 H 6.317821 4.859050 5.719933 4.845698 6.504862 36 H 5.992157 5.799844 4.319981 6.366725 6.458003 37 H 6.879273 4.684976 5.937875 5.333974 7.534747 38 H 3.772070 5.613347 5.072851 5.600864 3.255325 39 H 4.693282 7.213741 3.374146 7.351665 4.260201 40 H 4.572967 8.508082 2.162195 9.974885 5.821321 41 H 5.656954 9.384786 2.140186 9.782834 5.324175 42 H 1.081181 6.834417 4.883657 8.236871 3.149607 43 H 7.532341 1.079745 9.785391 2.942393 8.471192 44 H 3.132568 8.540010 5.760981 8.749212 1.080316 45 H 9.138199 2.733518 11.313532 2.160887 9.675671 46 H 7.405518 4.024586 8.792383 2.144887 7.173841 47 H 10.932729 5.075908 13.164980 3.406416 11.105860 48 H 9.554962 5.889507 11.091876 3.405840 9.030955 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144742 8.076384 7.523526 8.388892 33 H 5.760585 4.917450 6.853125 6.159285 7.024228 34 H 6.967870 6.392492 8.195967 7.711672 8.523438 35 H 6.165418 4.640043 7.103088 5.822151 6.956038 36 H 7.644261 6.331766 8.697784 7.564963 8.663204 37 H 6.465344 5.532888 7.557260 6.772918 7.691345 38 H 6.941326 5.232763 7.797642 6.318422 7.526717 39 H 8.742539 6.938310 9.626658 8.016554 9.304284 40 H 11.146389 10.215077 12.380338 11.546061 12.563443 41 H 11.163744 9.421682 12.094707 10.501214 11.793714 42 H 9.253038 8.554386 10.402878 9.785246 10.644424 43 H 2.922147 4.302856 4.253107 5.302087 5.281330 44 H 9.922158 8.409827 10.686379 9.293998 10.398780 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348100 3.339763 0.000000 34 H 9.900882 2.572270 1.783362 0.000000 35 H 8.204484 3.061781 4.242460 4.689394 0.000000 36 H 9.946369 2.508469 4.738246 4.531341 1.778360 37 H 9.003855 2.491295 4.902256 4.834513 1.775070 38 H 8.704708 4.038027 2.551190 3.500765 3.436632 39 H 10.460686 4.280408 4.511957 4.671558 3.440651 40 H 13.928097 4.518467 6.127565 4.698529 6.484030 41 H 12.944102 5.765791 6.580098 6.222926 5.499922 42 H 11.950361 4.682605 3.642113 2.538437 6.704328 43 H 6.624263 5.171128 4.619717 5.177153 5.921569 44 H 11.423830 6.866481 4.775615 5.185166 7.119668 45 H 4.588548 6.831614 5.976405 6.978704 6.622285 46 H 4.604824 5.577379 4.406051 5.887805 3.796983 47 H 2.671638 8.955055 7.753334 9.040026 8.118671 48 H 2.672688 8.057883 6.640592 8.249621 6.050733 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058463 4.609625 2.411442 0.000000 40 H 5.016269 6.225298 5.995521 4.955059 0.000000 41 H 4.446380 6.218224 4.747154 2.505785 4.295408 42 H 6.217085 6.996822 4.581947 5.353518 4.200132 43 H 6.845620 5.663560 6.590813 8.268684 9.346264 44 H 7.142178 8.295273 3.773997 4.624569 6.596615 45 H 7.947763 6.665652 7.467793 9.247818 11.186750 46 H 5.509426 4.938347 4.305914 5.913592 9.449600 47 H 9.680443 8.464382 8.834303 10.687379 13.290147 48 H 7.817186 7.195472 6.406352 7.993913 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137036 0.000000 43 H 10.426378 7.483080 0.000000 44 H 5.531108 4.165461 9.326999 0.000000 45 H 11.601970 9.283036 2.275978 10.376399 0.000000 46 H 8.397900 7.972699 4.767846 7.614180 4.292868 47 H 13.148662 11.233842 4.712741 11.635870 2.464323 48 H 10.445778 10.201531 6.321596 9.276679 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189672980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000014 -0.000002996 -0.000001734 2 9 0.000000005 -0.000002329 -0.000001033 3 9 0.000000062 0.000001169 -0.000001168 4 8 -0.000000024 0.000001379 0.000000396 5 7 -0.000000240 -0.000001134 0.000002243 6 7 0.000000117 -0.000000179 -0.000000997 7 7 -0.000000166 0.000000174 0.000003426 8 7 -0.000000358 -0.000001090 0.000004009 9 7 -0.000000054 0.000002613 0.000001251 10 6 0.000000009 0.000000010 -0.000000034 11 6 0.000000079 -0.000000382 -0.000001690 12 6 -0.000000035 -0.000001241 0.000001114 13 6 -0.000000040 0.000000315 -0.000000452 14 6 0.000000175 0.000000953 -0.000002818 15 6 0.000000101 -0.000001053 -0.000001412 16 6 0.000000071 -0.000000827 -0.000000783 17 6 0.000000096 0.000001832 -0.000000213 18 6 0.000000033 -0.000001054 -0.000000933 19 6 0.000000081 -0.000000612 -0.000001093 20 6 0.000000046 0.000002136 -0.000000521 21 6 0.000000002 -0.000001992 0.000002901 22 6 0.000000098 -0.000002658 -0.000001261 23 6 0.000000096 0.000000909 -0.000000848 24 6 -0.000000000 -0.000000293 -0.000000485 25 6 -0.000000308 0.000000101 0.000004335 26 6 -0.000000033 -0.000001088 -0.000000587 27 6 -0.000000012 0.000001256 0.000000076 28 6 -0.000000068 -0.000000429 0.000000077 29 6 -0.000000175 0.000002006 0.000000485 30 6 -0.000000043 0.000001225 0.000000391 31 6 0.000000201 0.000002067 0.000000766 32 1 0.000000129 -0.000001335 -0.000002218 33 1 -0.000000131 -0.000001339 0.000001450 34 1 -0.000000087 -0.000002465 0.000000539 35 1 0.000000191 0.000001931 -0.000002299 36 1 0.000000222 0.000001440 -0.000002989 37 1 0.000000260 0.000000659 -0.000003928 38 1 -0.000000070 0.000001485 0.000001537 39 1 0.000000056 0.000002777 0.000000080 40 1 0.000000071 -0.000001564 -0.000001401 41 1 0.000000069 0.000003303 -0.000000384 42 1 -0.000000267 -0.000002987 0.000002375 43 1 0.000000017 -0.000003565 -0.000001169 44 1 -0.000000324 0.000001000 0.000005155 45 1 0.000000044 -0.000002287 -0.000000985 46 1 0.000000058 0.000001870 0.000000128 47 1 0.000000054 -0.000000955 -0.000000170 48 1 0.000000004 0.000003246 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001478 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 0.000000050 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 97 DE= 1.73D-11 DEPred=-2.15D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00261 0.00329 0.00373 0.00592 0.00735 Eigenvalues --- 0.00884 0.01099 0.01296 0.01467 0.01513 Eigenvalues --- 0.01752 0.01836 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02261 Eigenvalues --- 0.02273 0.02281 0.02287 0.02319 0.02482 Eigenvalues --- 0.02510 0.02801 0.02850 0.03839 0.04063 Eigenvalues --- 0.04783 0.04907 0.05229 0.05546 0.05651 Eigenvalues --- 0.05716 0.05902 0.06051 0.06718 0.06936 Eigenvalues --- 0.07629 0.08255 0.08298 0.09289 0.12668 Eigenvalues --- 0.14635 0.15601 0.15930 0.15990 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16052 0.16096 0.16175 0.16393 0.17258 Eigenvalues --- 0.17748 0.19594 0.21165 0.22029 0.22295 Eigenvalues --- 0.22635 0.22994 0.23461 0.24062 0.24113 Eigenvalues --- 0.24441 0.24741 0.24937 0.25017 0.25228 Eigenvalues --- 0.25553 0.25916 0.26088 0.26582 0.27700 Eigenvalues --- 0.28585 0.28895 0.29388 0.30356 0.31625 Eigenvalues --- 0.32660 0.33424 0.34066 0.34352 0.34499 Eigenvalues --- 0.34571 0.34577 0.34764 0.34986 0.35249 Eigenvalues --- 0.35473 0.35487 0.35546 0.35587 0.35624 Eigenvalues --- 0.35701 0.35828 0.35998 0.36113 0.36291 Eigenvalues --- 0.37148 0.40190 0.40981 0.42291 0.42625 Eigenvalues --- 0.43055 0.44045 0.44851 0.45961 0.46586 Eigenvalues --- 0.46678 0.46758 0.47449 0.47548 0.47795 Eigenvalues --- 0.48085 0.49614 0.49951 0.50427 0.52663 Eigenvalues --- 0.52924 0.53856 0.55833 0.56888 0.62253 Eigenvalues --- 0.64653 0.67127 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.20318307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61304542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12556 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00001 0.00001 -2.88202 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80307 D7 1.32071 0.00000 0.00000 0.00001 0.00001 1.32072 D8 3.02903 -0.00000 0.00000 -0.00001 -0.00001 3.02902 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00001 -0.00001 -1.02211 D11 1.05276 -0.00000 0.00000 -0.00001 -0.00001 1.05275 D12 3.12415 0.00000 0.00000 -0.00001 -0.00001 3.12414 D13 1.96261 -0.00000 0.00000 -0.00002 -0.00002 1.96259 D14 -2.24571 -0.00000 0.00000 -0.00002 -0.00002 -2.24573 D15 -0.17433 0.00000 0.00000 -0.00002 -0.00002 -0.17434 D16 -0.02116 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12806 -0.00000 0.00000 0.00001 0.00001 0.12806 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23910 D32 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97549 D34 -0.82686 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22359 -0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18433 0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89978 0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 -0.00000 0.00000 -0.00000 -0.00000 1.29235 D40 -0.78820 -0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89798 -0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25911 0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83204 D46 -2.91260 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19038 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94769 0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92829 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D59 1.03373 -0.00000 0.00000 0.00000 0.00000 1.03373 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 0.00000 0.00000 0.00000 0.00000 1.86274 D64 -1.27691 0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26087 0.00000 0.00000 0.00000 0.00000 -2.26087 D66 0.88267 -0.00000 0.00000 0.00000 0.00000 0.88267 D67 -0.17235 0.00000 0.00000 0.00000 0.00000 -0.17235 D68 2.97119 -0.00000 0.00000 0.00000 0.00000 2.97119 D69 0.00876 -0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13845 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95269 0.00000 0.00000 0.00002 0.00002 -2.95267 D90 0.18926 0.00000 0.00000 0.00002 0.00002 0.18928 D91 0.19867 0.00000 0.00000 0.00002 0.00002 0.19869 D92 -2.94256 0.00000 0.00000 0.00002 0.00002 -2.94254 D93 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02370 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11825 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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=-8.364412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744522 -1.571560 2.611230 2 9 0 -3.549525 -0.897123 1.751084 3 9 0 -6.947288 -0.978534 -1.464774 4 8 0 -0.786407 0.288431 -1.238358 5 7 0 -2.180524 2.002265 0.773473 6 7 0 1.563257 -1.046930 0.241377 7 7 0 -1.974223 2.736721 -0.338712 8 7 0 -3.798894 3.473437 0.762203 9 7 0 8.678222 0.816130 -1.719465 10 6 0 -1.504053 -0.188472 -0.127700 11 6 0 -0.870761 -1.550153 0.279600 12 6 0 -1.369838 0.828212 1.031399 13 6 0 -2.977505 -0.400400 -0.488765 14 6 0 -0.778387 -2.495469 -0.920768 15 6 0 0.492173 -1.365263 0.895457 16 6 0 -3.933657 -0.749686 0.462341 17 6 0 -3.426570 -0.254430 -1.801816 18 6 0 2.659916 -0.941219 1.072566 19 6 0 -5.271455 -0.949381 0.170840 20 6 0 -4.760802 -0.446797 -2.148054 21 6 0 -3.278503 2.444666 1.407085 22 6 0 2.403269 -1.186804 2.393787 23 6 0 -5.659414 -0.790787 -1.151145 24 6 0 3.963372 -0.574834 0.487433 25 6 0 -2.968126 3.607879 -0.299718 26 6 0 5.148933 -0.668237 1.227431 27 6 0 4.018625 -0.123029 -0.836894 28 6 0 6.363556 -0.309423 0.665045 29 6 0 5.229471 0.236722 -1.409398 30 6 0 6.405820 0.145868 -0.657931 31 6 0 7.664669 0.517232 -1.246623 32 1 0 -1.528607 -1.982802 1.041227 33 1 0 -0.322147 1.130801 1.103932 34 1 0 -1.694231 0.405397 1.982314 35 1 0 -0.109022 -2.071975 -1.670106 36 1 0 -1.764323 -2.646642 -1.366296 37 1 0 -0.385594 -3.463924 -0.603870 38 1 0 -1.010261 1.228967 -1.350742 39 1 0 -2.700455 0.008086 -2.562252 40 1 0 -5.980414 -1.215607 0.944464 41 1 0 -5.107669 -0.334457 -3.168008 42 1 0 -3.645483 1.993835 2.318692 43 1 0 3.080935 -1.154931 3.233788 44 1 0 -3.090126 4.364752 -1.060863 45 1 0 5.128740 -1.036590 2.247583 46 1 0 3.098618 -0.057392 -1.405975 47 1 0 7.280469 -0.384634 1.238669 48 1 0 5.271293 0.588900 -2.434007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430977 0.000000 3 F 8.725218 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970460 3.352065 6.051194 2.988018 0.000000 6 N 2.561594 5.333122 8.680149 3.081188 4.857634 7 N 5.886852 4.478129 6.308923 2.866077 1.348681 8 N 7.036585 4.487969 5.889980 4.818878 2.187143 9 N 9.348774 12.825667 15.730297 9.491530 11.204197 10 C 3.804045 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125298 6.347738 2.385729 3.818254 12 C 3.567253 2.871544 6.372061 2.404901 1.449875 13 C 4.983479 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168058 6.375921 2.801969 5.006601 15 C 1.746457 4.157713 7.814463 2.987079 4.300981 16 C 5.213306 1.352832 3.584427 3.724949 3.277730 17 C 6.213519 3.612655 3.610177 2.753661 3.643819 18 C 2.536444 6.246558 9.936692 4.327765 5.673043 19 C 6.521855 2.337722 2.341901 4.861448 4.316160 20 C 7.363726 4.107707 2.351667 4.142936 4.603374 21 C 5.810746 3.370362 5.781510 4.225903 1.342661 22 C 1.716613 5.994392 10.117548 5.053991 5.814356 23 C 7.468298 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625241 11.091284 5.126790 6.668637 25 C 7.005994 4.983859 6.182739 4.081626 2.085677 26 C 4.704224 8.717211 12.396080 6.497967 7.814000 27 C 4.970669 8.035779 11.017140 4.839298 6.748304 28 C 6.078993 9.989696 13.496755 7.423095 8.851946 29 C 6.288887 9.399203 12.237376 6.018531 7.924021 30 C 6.759236 10.295634 13.424633 7.217018 8.900586 31 C 8.193565 11.693793 14.689935 8.454176 10.159426 32 H 2.793053 2.401397 6.053982 3.302404 4.046907 33 H 3.272994 3.866167 7.412155 2.532083 2.078994 34 H 3.201782 2.278627 6.433684 3.348216 2.061011 35 H 4.394176 4.992182 6.928179 2.493346 5.182821 36 H 4.823984 3.995725 5.445678 3.096343 5.134606 37 H 3.898086 4.705819 7.069240 3.826669 5.915917 38 H 5.159402 4.537559 6.335168 0.973319 2.545544 39 H 6.413117 4.488339 4.495939 2.344114 3.920987 40 H 6.937549 2.580948 2.606813 5.831342 4.982279 41 H 8.317341 5.190556 2.588443 4.773348 5.437253 42 H 5.663017 2.947715 5.835367 4.871891 2.129291 43 H 2.453565 6.799108 11.075777 6.086026 6.610899 44 H 7.964207 5.983763 6.602389 4.685619 3.126261 45 H 4.431681 8.693575 12.633900 6.992598 8.051893 46 H 4.896162 7.407426 10.088220 3.903986 6.071369 47 H 6.783164 10.854215 14.494495 8.465410 9.768525 48 H 7.114327 9.875731 12.356778 6.181875 8.234992 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611743 10.911909 12.996091 0.000000 10 C 3.206486 2.970243 4.412234 10.354790 0.000000 11 C 2.485786 4.469590 5.834666 10.038856 1.555997 12 C 3.569781 2.425880 3.601388 10.417817 1.547634 13 C 4.644311 3.297063 4.152857 11.783486 1.531777 14 C 2.988669 5.398577 6.898094 10.051471 2.545149 15 C 1.294750 4.942931 6.468697 8.866098 2.533102 16 C 5.509377 4.078738 4.235900 12.894633 2.562437 17 C 5.449868 3.632763 4.539803 12.152320 2.550115 18 C 1.380113 6.082286 7.829543 6.863215 4.398398 19 C 6.835771 4.971794 4.698880 14.187451 3.855052 20 C 6.786991 4.601470 4.976254 13.505037 3.841220 21 C 6.082167 2.198692 1.321003 12.465581 3.526706 22 C 2.314747 6.482518 7.927593 7.765670 4.756230 23 C 7.360142 5.165655 5.030512 14.438594 4.321718 24 C 2.458449 6.848646 8.758811 5.388413 5.515469 25 C 6.518700 1.322224 1.354964 12.060139 4.072515 26 C 3.738019 8.048968 9.870841 4.831504 6.806524 27 C 2.836388 6.658873 8.752445 4.834542 5.568412 28 C 4.875068 8.933369 10.844116 3.508624 7.908371 29 C 4.220658 7.699973 9.833797 3.510803 6.867597 30 C 5.067736 8.777218 10.827081 2.596135 7.934672 31 C 6.472092 9.932707 12.007822 1.157675 9.263664 32 H 3.327948 4.937278 5.916300 10.937770 2.141638 33 H 3.006869 2.718374 4.206244 9.438074 2.157383 34 H 3.968796 3.301610 3.915501 11.020873 2.200229 35 H 2.738795 5.326833 7.091042 9.249824 2.805835 36 H 4.026969 5.484577 6.791565 11.007374 2.764861 37 H 3.217813 6.406408 7.851354 10.085444 3.493748 38 H 3.786495 2.055906 4.156760 9.704282 1.936181 39 H 5.210818 3.594022 4.926178 11.438423 2.719753 40 H 7.578242 5.772088 5.174880 15.036625 4.716180 41 H 7.525475 5.220684 5.626679 13.909455 4.717079 42 H 6.379064 3.225955 2.153002 13.021806 3.915741 43 H 3.357013 7.311794 8.652315 7.729776 5.766780 44 H 7.255075 2.101720 2.149503 12.309367 4.911036 45 H 4.091167 8.448603 10.111842 5.636388 7.096141 46 H 2.459733 5.888959 8.046329 5.656262 4.778676 47 H 5.841211 9.893449 11.741551 3.485127 8.892315 48 H 4.856248 7.842251 10.040149 3.488463 7.199213 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862185 4.489376 17 C 3.541660 3.664611 1.395375 3.579299 4.885262 18 C 3.669506 4.401306 5.874585 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875413 5.823868 20 C 4.716282 4.820083 2.436296 4.643589 6.140056 21 C 4.798648 2.529242 3.432091 6.006198 5.384731 22 C 3.914215 4.489179 6.154694 4.777218 2.434979 23 C 5.055182 5.077905 2.789944 5.175272 6.508505 24 C 4.935917 5.541440 7.011359 5.306237 3.583362 25 C 5.598200 3.471735 4.012746 6.513948 6.175294 26 C 6.157343 6.691200 8.309997 6.564043 4.720324 27 C 5.214340 5.781947 7.010276 5.352274 4.120685 28 C 7.350055 7.825203 9.412490 7.635506 5.970010 29 C 6.577117 7.061036 8.282992 6.618005 5.506424 30 C 7.530212 7.986256 9.400735 7.658889 6.298234 31 C 8.913865 9.322467 10.708513 8.970382 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178206 2.633803 34 H 2.720572 1.090066 2.898678 4.204959 3.016100 35 H 2.157290 4.159191 3.523907 1.090369 2.728184 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724488 38 H 3.225056 2.442231 2.695903 3.756337 3.746031 39 H 3.721829 3.918862 2.131424 3.557612 4.902522 40 H 5.163576 5.044023 3.425809 5.672585 6.474503 41 H 5.596009 5.740924 3.423492 5.335049 6.995181 42 H 4.941339 2.862580 3.749716 6.234436 5.516280 43 H 4.949679 5.347219 7.150623 5.826812 3.494812 44 H 6.458214 4.454668 4.800694 7.240608 7.035136 45 H 6.334881 6.869360 8.579251 6.860097 4.840870 46 H 4.563492 5.166447 6.154526 4.605520 3.714925 47 H 8.289801 8.737378 10.402418 8.606042 6.867342 48 H 7.047271 7.494726 8.532605 6.957144 6.143620 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394946 4.195723 6.844044 4.125496 4.816303 22 C 6.639140 7.242888 1.368139 7.993700 8.514683 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743033 1.474997 9.247840 9.114460 25 C 4.527842 4.169400 7.365616 5.127901 4.803168 26 C 9.115121 9.104220 2.508726 10.477590 10.471187 27 C 8.082048 7.508614 2.482249 9.381043 8.882697 28 C 10.308613 10.096286 3.779178 11.663072 11.475353 29 C 9.404219 8.678841 3.761689 10.685198 10.040835 30 C 10.438478 9.906797 4.267104 11.757772 11.281186 31 C 11.791811 11.131904 5.705547 13.095933 12.495369 32 H 2.764046 3.830461 4.316202 3.979252 4.793528 33 H 4.121999 4.472100 3.631384 5.449172 5.724149 34 H 2.942714 4.213789 4.647538 4.232422 5.214406 35 H 4.574233 3.785096 4.058062 5.594642 4.950626 36 H 3.412970 2.945407 5.332017 4.188491 3.798598 37 H 4.592673 4.580772 4.295301 5.549301 5.534438 38 H 3.968448 2.870973 4.904317 5.021772 4.184549 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325055 4.699064 7.065793 3.989934 5.210800 43 H 7.553121 8.277429 2.212196 8.898669 9.537216 44 H 5.402701 4.690314 8.109737 5.874973 5.208085 45 H 9.241020 9.497513 2.735846 10.605872 10.838474 46 H 7.309087 6.540152 2.667728 8.563884 7.903973 47 H 11.246892 11.131137 4.656919 12.609917 12.508635 48 H 9.742265 8.761489 4.632127 10.968184 10.089467 21 22 23 24 25 21 C 0.000000 22 C 6.814960 0.000000 23 C 4.762503 8.816475 0.000000 24 C 7.899866 2.538230 9.763687 0.000000 25 C 2.088677 7.687381 5.226492 8.133901 0.000000 26 C 8.985772 3.027865 11.067656 1.400670 9.300752 27 C 8.054600 3.765406 9.706137 1.400365 7.938698 28 C 10.055094 4.409333 12.168897 2.421337 10.166430 29 C 9.230017 4.947531 10.940306 2.420661 8.932899 30 C 10.165376 5.206670 12.111584 2.792280 9.999235 31 C 11.424105 6.621076 13.388473 4.230740 11.113282 32 H 4.774774 4.233518 4.826071 5.696568 5.926724 33 H 3.249336 3.803013 6.104449 4.653486 3.886817 34 H 2.645643 4.415191 5.193467 5.933295 4.133566 35 H 6.317813 4.859049 5.719932 4.845698 6.504858 36 H 5.992145 5.799843 4.319979 6.366725 6.457999 37 H 6.879266 4.684974 5.937874 5.333975 7.534745 38 H 3.772062 5.613344 5.072856 5.600858 3.255320 39 H 4.693261 7.213742 3.374146 7.351664 4.260190 40 H 4.572958 8.508085 2.162195 9.974885 5.821330 41 H 5.656929 9.384788 2.140186 9.782833 5.324166 42 H 1.081181 6.834435 4.883626 8.236883 3.149607 43 H 7.532356 1.079745 9.785394 2.942392 8.471195 44 H 3.132568 8.540010 5.760987 8.749204 1.080316 45 H 9.138234 2.733520 11.313534 2.160886 9.675695 46 H 7.405489 4.024583 8.792379 2.144887 7.173799 47 H 10.932758 5.075909 13.164982 3.406416 11.105876 48 H 9.554939 5.889505 11.091872 3.405840 9.030916 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426466 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808252 6.144744 8.076382 7.523528 8.388892 33 H 5.760599 4.917438 6.853137 6.159275 7.024229 34 H 6.967885 6.392487 8.195980 7.711667 8.523443 35 H 6.165410 4.640054 7.103082 5.822161 6.956040 36 H 7.644254 6.331776 8.697779 7.564973 8.663206 37 H 6.465332 5.532904 7.557251 6.772933 7.691348 38 H 6.941327 5.232746 7.797641 6.318406 7.526709 39 H 8.742539 6.938306 9.626658 8.016550 9.304283 40 H 11.146391 10.215074 12.380340 11.546058 12.563442 41 H 11.163744 9.421680 12.094707 10.501211 11.793712 42 H 9.253066 8.554379 10.402904 9.785240 10.644434 43 H 2.922149 4.302852 4.253108 5.302083 5.281328 44 H 9.922165 8.409798 10.686383 9.293967 10.398767 45 H 1.084805 3.403079 2.134940 3.873627 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406602 2.154887 48 H 3.873176 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348101 3.339761 0.000000 34 H 9.900886 2.572270 1.783362 0.000000 35 H 8.204486 3.061781 4.242462 4.689396 0.000000 36 H 9.946372 2.508469 4.738246 4.531340 1.778360 37 H 9.003859 2.491294 4.902256 4.834514 1.775070 38 H 8.704700 4.038027 2.551188 3.500763 3.436633 39 H 10.460684 4.280412 4.511956 4.671555 3.440655 40 H 13.928097 4.518466 6.127565 4.698527 6.484026 41 H 12.944100 5.765795 6.580097 6.222923 5.499924 42 H 11.950371 4.682598 3.642120 2.538439 6.704318 43 H 6.624261 5.171128 4.619721 5.177163 5.921568 44 H 11.423815 6.866482 4.775614 5.185166 7.119665 45 H 4.588548 6.831609 5.976428 6.978726 6.622270 46 H 4.604825 5.577384 4.406026 5.887790 3.797007 47 H 2.671638 8.955052 7.753352 9.040044 8.118662 48 H 2.672689 8.057887 6.640575 8.249611 6.050750 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058469 4.609631 2.411445 0.000000 40 H 5.016263 6.225293 5.995526 4.955059 0.000000 41 H 4.446384 6.218229 4.747158 2.505785 4.295408 42 H 6.217067 6.996812 4.581939 5.353494 4.200109 43 H 6.845619 5.663558 6.590809 8.268685 9.346268 44 H 7.142177 8.295271 3.773993 4.624560 6.596628 45 H 7.947749 6.665630 7.467799 9.247819 11.186754 46 H 5.509445 4.938377 4.305886 5.913587 9.449594 47 H 9.680434 8.464367 8.834306 10.687379 13.290150 48 H 7.817201 7.195495 6.406330 7.993907 11.885756 41 42 43 44 45 41 H 0.000000 42 H 6.137003 0.000000 43 H 10.426380 7.483103 0.000000 44 H 5.531104 4.165461 9.327000 0.000000 45 H 11.601970 9.283078 2.275986 10.376420 0.000000 46 H 8.397897 7.972677 4.767840 7.614133 4.292868 47 H 13.148662 11.233877 4.712743 11.635883 2.464324 48 H 10.445774 10.201514 6.321591 9.276633 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191212811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 781. 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 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000002980 -0.000001646 2 9 0.000000013 -0.000002353 -0.000000930 3 9 0.000000123 0.000001173 -0.000001142 4 8 0.000000022 0.000001341 0.000000478 5 7 -0.000000384 -0.000001188 0.000002297 6 7 0.000000037 -0.000000184 -0.000001060 7 7 -0.000000189 0.000000084 0.000003151 8 7 -0.000000149 -0.000001146 0.000004175 9 7 -0.000000097 0.000002599 0.000001254 10 6 0.000000046 0.000000016 -0.000000132 11 6 0.000000037 -0.000000383 -0.000001758 12 6 0.000000071 -0.000001319 0.000001113 13 6 0.000000033 0.000000407 -0.000000512 14 6 0.000000184 0.000000969 -0.000002833 15 6 0.000000255 -0.000001026 -0.000001480 16 6 0.000000073 -0.000000812 -0.000000763 17 6 0.000000005 0.000001821 -0.000000271 18 6 -0.000000143 -0.000001072 -0.000000990 19 6 -0.000000015 -0.000000625 -0.000001113 20 6 0.000000111 0.000002136 -0.000000456 21 6 -0.000000110 -0.000001810 0.000002916 22 6 0.000000064 -0.000002714 -0.000001132 23 6 0.000000068 0.000000924 -0.000000963 24 6 0.000000076 -0.000000281 -0.000000419 25 6 -0.000000413 0.000000150 0.000004409 26 6 0.000000154 -0.000001029 -0.000000569 27 6 -0.000000005 0.000001257 -0.000000068 28 6 -0.000000095 -0.000000312 -0.000000125 29 6 0.000000116 0.000001966 0.000000569 30 6 0.000000016 0.000001226 0.000000388 31 6 -0.000000033 0.000001996 0.000000913 32 1 0.000000099 -0.000001341 -0.000002191 33 1 -0.000000090 -0.000001318 0.000001461 34 1 -0.000000113 -0.000002497 0.000000561 35 1 0.000000188 0.000001936 -0.000002286 36 1 0.000000230 0.000001439 -0.000002976 37 1 0.000000268 0.000000660 -0.000003924 38 1 -0.000000126 0.000001492 0.000001539 39 1 0.000000052 0.000002761 0.000000101 40 1 0.000000065 -0.000001566 -0.000001388 41 1 0.000000078 0.000003293 -0.000000348 42 1 -0.000000218 -0.000002961 0.000002308 43 1 0.000000012 -0.000003567 -0.000001160 44 1 -0.000000307 0.000000981 0.000005155 45 1 0.000000016 -0.000002235 -0.000000981 46 1 0.000000000 0.000001816 0.000000112 47 1 -0.000000018 -0.000000906 -0.000000185 48 1 -0.000000015 0.000003181 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001475 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 0.000000056 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 98 DE= -1.32D-11 DEPred=-8.36D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00201 0.00299 0.00398 0.00614 0.00735 Eigenvalues --- 0.00902 0.01101 0.01308 0.01467 0.01515 Eigenvalues --- 0.01765 0.01840 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02320 0.02488 Eigenvalues --- 0.02510 0.02802 0.02868 0.03846 0.04071 Eigenvalues --- 0.04779 0.04908 0.05227 0.05546 0.05651 Eigenvalues --- 0.05716 0.05900 0.06048 0.06783 0.07015 Eigenvalues --- 0.07640 0.08254 0.08319 0.09300 0.12676 Eigenvalues --- 0.14641 0.15628 0.15932 0.15989 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16047 0.16098 0.16187 0.16372 0.17267 Eigenvalues --- 0.17725 0.19618 0.21183 0.22028 0.22301 Eigenvalues --- 0.22635 0.23025 0.23475 0.24059 0.24120 Eigenvalues --- 0.24416 0.24696 0.24936 0.25011 0.25233 Eigenvalues --- 0.25602 0.25882 0.26114 0.26588 0.27743 Eigenvalues --- 0.28640 0.28906 0.29410 0.30449 0.31626 Eigenvalues --- 0.32647 0.33403 0.34082 0.34342 0.34499 Eigenvalues --- 0.34566 0.34578 0.34732 0.34964 0.35248 Eigenvalues --- 0.35473 0.35487 0.35544 0.35586 0.35623 Eigenvalues --- 0.35702 0.35842 0.35984 0.36122 0.36278 Eigenvalues --- 0.37217 0.40205 0.40977 0.42293 0.42607 Eigenvalues --- 0.43075 0.44074 0.44917 0.45954 0.46584 Eigenvalues --- 0.46690 0.46810 0.47489 0.47543 0.47787 Eigenvalues --- 0.48083 0.49683 0.50270 0.50424 0.52631 Eigenvalues --- 0.52910 0.53862 0.55846 0.56868 0.62230 Eigenvalues --- 0.64550 0.66956 1.29901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.75886374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00619247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 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D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11825 -0.00000 0.00000 -0.00001 -0.00001 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000043 0.000004 NO Predicted change in Energy=-4.092575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571584 2.611214 2 9 0 -3.549521 -0.897124 1.751078 3 9 0 -6.947294 -0.978532 -1.464770 4 8 0 -0.786412 0.288432 -1.238370 5 7 0 -2.180521 2.002258 0.773477 6 7 0 1.563254 -1.046932 0.241369 7 7 0 -1.974241 2.736710 -0.338714 8 7 0 -3.798855 3.473468 0.762265 9 7 0 8.678222 0.816135 -1.719454 10 6 0 -1.504054 -0.188475 -0.127712 11 6 0 -0.870763 -1.550158 0.279581 12 6 0 -1.369833 0.828203 1.031391 13 6 0 -2.977508 -0.400400 -0.488773 14 6 0 -0.778386 -2.495467 -0.920793 15 6 0 0.492170 -1.365273 0.895443 16 6 0 -3.933657 -0.749685 0.462336 17 6 0 -3.426577 -0.254429 -1.801823 18 6 0 2.659911 -0.941225 1.072562 19 6 0 -5.271456 -0.949379 0.170839 20 6 0 -4.760809 -0.446796 -2.148056 21 6 0 -3.278466 2.444685 1.407128 22 6 0 2.403260 -1.186823 2.393780 23 6 0 -5.659419 -0.790785 -1.151145 24 6 0 3.963368 -0.574834 0.487434 25 6 0 -2.968122 3.607890 -0.299685 26 6 0 5.148918 -0.668162 1.227459 27 6 0 4.018634 -0.123100 -0.836917 28 6 0 6.363541 -0.309348 0.665076 29 6 0 5.229481 0.236651 -1.409419 30 6 0 6.405819 0.145870 -0.657926 31 6 0 7.664668 0.517236 -1.246614 32 1 0 -1.528611 -1.982812 1.041204 33 1 0 -0.322142 1.130791 1.103922 34 1 0 -1.694223 0.405382 1.982305 35 1 0 -0.109020 -2.071967 -1.670127 36 1 0 -1.764322 -2.646638 -1.366324 37 1 0 -0.385593 -3.463924 -0.603901 38 1 0 -1.010273 1.228967 -1.350753 39 1 0 -2.700463 0.008086 -2.562260 40 1 0 -5.980413 -1.215605 0.944465 41 1 0 -5.107680 -0.334456 -3.168010 42 1 0 -3.645426 1.993861 2.318747 43 1 0 3.080923 -1.154963 3.233783 44 1 0 -3.090133 4.364767 -1.060826 45 1 0 5.128717 -1.036453 2.247634 46 1 0 3.098635 -0.057518 -1.406019 47 1 0 7.280445 -0.384500 1.238722 48 1 0 5.271312 0.588773 -2.434046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541221 4.239943 6.293880 0.000000 5 N 4.970458 3.352056 6.051196 2.988020 0.000000 6 N 2.561594 5.333117 8.680150 3.081193 4.857628 7 N 5.886858 4.478112 6.308904 2.866075 1.348681 8 N 7.036573 4.487983 5.890047 4.818902 2.187143 9 N 9.348777 12.825660 15.730304 9.491534 11.204191 10 C 3.804046 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347735 2.385729 3.818253 12 C 3.567251 2.871540 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168067 6.375925 2.801967 5.006602 15 C 1.746457 4.157709 7.814460 2.987084 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213516 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246549 9.936691 4.327771 5.673034 19 C 6.521845 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107708 2.351667 4.142937 4.603380 21 C 5.810731 3.370379 5.781566 4.225922 1.342661 22 C 1.716613 5.994381 10.117542 5.053998 5.814350 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625232 11.091285 5.126795 6.668627 25 C 7.005994 4.983855 6.182758 4.081641 2.085677 26 C 4.704224 8.717192 12.396078 6.497963 7.813956 27 C 4.970672 8.035783 11.017147 4.839317 6.748336 28 C 6.078994 9.989679 13.496754 7.423090 8.851908 29 C 6.288890 9.399206 12.237385 6.018547 7.924048 30 C 6.759238 10.295627 13.424638 7.217023 8.900580 31 C 8.193568 11.693785 14.689940 8.454180 10.159419 32 H 2.793051 2.401399 6.053975 3.302403 4.046905 33 H 3.272997 3.866164 7.412156 2.532083 2.078996 34 H 3.201774 2.278622 6.433685 3.348216 2.061010 35 H 4.394176 4.992189 6.928186 2.493343 5.182820 36 H 4.823983 3.995740 5.445684 3.096339 5.134608 37 H 3.898084 4.705830 7.069242 3.826667 5.915917 38 H 5.159414 4.537554 6.335161 0.973319 2.545547 39 H 6.413116 4.488340 4.495939 2.344115 3.920995 40 H 6.937536 2.580947 2.606814 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773349 5.437261 42 H 5.662995 2.947752 5.835448 4.871913 2.129291 43 H 2.453564 6.799095 11.075770 6.086035 6.610896 44 H 7.964210 5.983756 6.602401 4.685633 3.126261 45 H 4.431681 8.693549 12.633896 6.992588 8.051824 46 H 4.896167 7.407441 10.088231 3.904021 6.071439 47 H 6.783164 10.854191 14.494492 8.465401 9.768467 48 H 7.114331 9.875741 12.356790 6.181898 8.235044 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911922 12.996070 0.000000 10 C 3.206485 2.970237 4.412256 10.354788 0.000000 11 C 2.485787 4.469585 5.834684 10.038855 1.555997 12 C 3.569771 2.425880 3.601389 10.417808 1.547634 13 C 4.644311 3.297047 4.152898 11.783488 1.531778 14 C 2.988671 5.398570 6.898124 10.051469 2.545149 15 C 1.294749 4.942933 6.468698 8.866097 2.533103 16 C 5.509375 4.078718 4.235936 12.894631 2.562437 17 C 5.449872 3.632751 4.539864 12.152327 2.550116 18 C 1.380113 6.082291 7.829525 6.863216 4.398397 19 C 6.835770 4.971773 4.698928 14.187452 3.855052 20 C 6.786994 4.601455 4.976324 13.505046 3.841220 21 C 6.082157 2.198692 1.321003 12.465556 3.526727 22 C 2.314747 6.482527 7.927572 7.765673 4.756230 23 C 7.360143 5.165636 5.030575 14.438599 4.321718 24 C 2.458449 6.848653 8.758789 5.388414 5.515467 25 C 6.518702 1.322225 1.354963 12.060140 4.072525 26 C 3.738024 8.048940 9.870772 4.831503 6.806513 27 C 2.836381 6.658924 8.752476 4.834542 5.568423 28 C 4.875071 8.933346 10.844051 3.508624 7.908361 29 C 4.220653 7.700021 9.833823 3.510803 6.867606 30 C 5.067735 8.777229 10.827060 2.596135 7.934671 31 C 6.472092 9.932720 12.007801 1.157674 9.263662 32 H 3.327948 4.937271 5.916317 10.937769 2.141638 33 H 3.006857 2.718383 4.206234 9.438062 2.157383 34 H 3.968782 3.301610 3.915498 11.020860 2.200228 35 H 2.738798 5.326827 7.091070 9.249821 2.805834 36 H 4.026971 5.484568 6.791607 11.007371 2.764862 37 H 3.217815 6.406402 7.851381 10.085441 3.493748 38 H 3.786504 2.055905 4.156781 9.704294 1.936180 39 H 5.210823 3.594015 4.926237 11.438433 2.719753 40 H 7.578239 5.772066 5.174920 15.036623 4.716179 41 H 7.525480 5.220672 5.626755 13.909467 4.717080 42 H 6.379050 3.225955 2.153001 13.021768 3.915767 43 H 3.357013 7.311809 8.652291 7.729783 5.766781 44 H 7.255081 2.101720 2.149503 12.309377 4.911045 45 H 4.091178 8.448548 10.111739 5.636387 7.096125 46 H 2.459720 5.889051 8.046409 5.656262 4.778699 47 H 5.841216 9.893406 11.741458 3.485127 8.892300 48 H 4.856240 7.842327 10.040210 3.488463 7.199227 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067912 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171037 3.063780 1.393136 3.862193 4.489373 17 C 3.541658 3.664613 1.395375 3.579298 4.885263 18 C 3.669506 4.401296 5.874585 4.267437 2.215917 19 C 4.442844 4.372987 2.449217 4.875421 5.823865 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798663 2.529243 3.432131 6.006223 5.384728 22 C 3.914215 4.489172 6.154692 4.777218 2.434979 23 C 5.055180 5.077906 2.789943 5.175276 6.508502 24 C 4.935917 5.541429 7.011359 5.306238 3.583362 25 C 5.598208 3.471736 4.012759 6.513961 6.175298 26 C 6.157349 6.691163 8.309990 6.564066 4.720328 27 C 5.214333 5.781966 7.010286 5.352249 4.120681 28 C 7.350059 7.825170 9.412484 7.635524 5.970012 29 C 6.577111 7.061051 8.283001 6.617983 5.506421 30 C 7.530211 7.986247 9.400737 7.658888 6.298234 31 C 8.913864 9.322458 10.708515 8.970380 7.718613 32 H 1.095456 2.815513 2.635177 2.162195 2.118054 33 H 2.857973 1.092922 3.454301 4.178203 2.633800 34 H 2.720569 1.090066 2.898678 4.204957 3.016091 35 H 2.157289 4.159187 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162968 4.697368 4.014531 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756334 3.746040 39 H 3.721826 3.918865 2.131423 3.557607 4.902523 40 H 5.163576 5.044021 3.425809 5.672593 6.474498 41 H 5.596006 5.740927 3.423491 5.335048 6.995180 42 H 4.941360 2.862581 3.749770 6.234470 5.516274 43 H 4.949678 5.347215 7.150621 5.826811 3.494812 44 H 6.458222 4.454670 4.800702 7.240621 7.035143 45 H 6.334894 6.869304 8.579240 6.860140 4.840879 46 H 4.563479 5.166496 6.154545 4.605468 3.714918 47 H 8.289808 8.737331 10.402408 8.606071 6.867346 48 H 7.047261 7.494758 8.532619 6.957106 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766026 0.000000 19 C 1.383675 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394982 4.195774 6.844022 4.125542 4.816361 22 C 6.639133 7.242889 1.368139 7.993692 8.514682 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743038 1.474997 9.247837 9.114464 25 C 4.527847 4.169426 7.365614 5.127909 4.803195 26 C 9.115109 9.104220 2.508727 10.477582 10.471189 27 C 8.082054 7.508626 2.482250 9.381050 8.882707 28 C 10.308603 10.096287 3.779179 11.663065 11.475355 29 C 9.404224 8.678853 3.761690 10.685204 10.040846 30 C 10.438475 9.906803 4.267105 11.757771 11.281193 31 C 11.791808 11.131911 5.705548 13.095933 12.495377 32 H 2.764044 3.830455 4.316202 3.979247 4.793520 33 H 4.121998 4.472103 3.631373 5.449171 5.724152 34 H 2.942712 4.213790 4.647522 4.232421 5.214407 35 H 4.574241 3.785099 4.058065 5.594650 4.950630 36 H 3.412982 2.945405 5.332019 4.188502 3.798598 37 H 4.592681 4.580770 4.295303 5.549308 5.534437 38 H 3.968442 2.870967 4.904328 5.021765 4.184542 39 H 3.353083 1.083707 6.545741 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325114 4.699128 7.065762 3.990006 5.210875 43 H 7.553112 8.277430 2.212197 8.898659 9.537215 44 H 5.402700 4.690335 8.109740 5.874974 5.208106 45 H 9.241004 9.497511 2.735848 10.605860 10.838474 46 H 7.309103 6.540171 2.667729 8.563897 7.903988 47 H 11.246876 11.131135 4.656919 12.609905 12.508635 48 H 9.742277 8.761505 4.632128 10.968195 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762558 8.816469 0.000000 24 C 7.899841 2.538232 9.763688 0.000000 25 C 2.088677 7.687378 5.226510 8.133898 0.000000 26 C 8.985704 3.027862 11.067652 1.400670 9.300706 27 C 8.054621 3.765413 9.706145 1.400365 7.938745 28 C 10.055030 4.409332 12.168895 2.421337 10.166389 29 C 9.230033 4.947537 10.940315 2.420662 8.932943 30 C 10.165351 5.206674 12.111588 2.792281 9.999235 31 C 11.424079 6.621080 13.388477 4.230741 11.113283 32 H 4.774790 4.233517 4.826064 5.696568 5.926730 33 H 3.249324 3.803010 6.104450 4.653472 3.886817 34 H 2.645640 4.415178 5.193468 5.933278 4.133565 35 H 6.317834 4.859050 5.719939 4.845701 6.504872 36 H 5.992181 5.799843 4.319986 6.366727 6.458017 37 H 6.879288 4.684974 5.937877 5.333977 7.534757 38 H 3.772079 5.613357 5.072849 5.600869 3.255333 39 H 4.693309 7.213746 3.374146 7.351671 4.260221 40 H 4.572996 8.508073 2.162196 9.974880 5.821332 41 H 5.656990 9.384788 2.140186 9.782840 5.324199 42 H 1.081181 6.834398 4.883705 8.236847 3.149606 43 H 7.532328 1.079745 9.785387 2.942396 8.471194 44 H 3.132567 8.540013 5.760998 8.749208 1.080316 45 H 9.138134 2.733511 11.313528 2.160887 9.675617 46 H 7.405554 4.024592 8.792392 2.144887 7.173893 47 H 10.932669 5.075905 13.164977 3.406415 11.105810 48 H 9.554984 5.889513 11.091884 3.405840 9.030993 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808258 6.144737 8.076386 7.523522 8.388892 33 H 5.760554 4.917462 6.853097 6.159293 7.024217 34 H 6.967845 6.392499 8.195944 7.711676 8.523429 35 H 6.165434 4.640027 7.103101 5.822137 6.956039 36 H 7.644276 6.331753 8.697796 7.564952 8.663205 37 H 6.465367 5.532867 7.557279 6.772900 7.691346 38 H 6.941319 5.232783 7.797635 6.318439 7.526721 39 H 8.742543 6.938320 9.626663 8.016565 9.304292 40 H 11.146379 10.215078 12.380329 11.546062 12.563439 41 H 11.163749 9.421692 12.094713 10.501225 11.793723 42 H 9.252987 8.554389 10.402828 9.785244 10.644397 43 H 2.922142 4.302864 4.253105 5.302096 5.281335 44 H 9.922125 8.409854 10.686348 9.294022 10.398775 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348089 3.339764 0.000000 34 H 9.900872 2.572269 1.783362 0.000000 35 H 8.204484 3.061781 4.242455 4.689391 0.000000 36 H 9.946370 2.508469 4.738245 4.531342 1.778361 37 H 9.003856 2.491296 4.902253 4.834512 1.775070 38 H 8.704712 4.038026 2.551195 3.500765 3.436630 39 H 10.460693 4.280405 4.511959 4.671556 3.440654 40 H 13.928094 4.518463 6.127563 4.698525 6.484034 41 H 12.944111 5.765787 6.580101 6.222925 5.499927 42 H 11.950333 4.682623 3.642103 2.538436 6.704346 43 H 6.624268 5.171126 4.619722 5.177151 5.921568 44 H 11.423824 6.866486 4.775616 5.185165 7.119679 45 H 4.588547 6.831624 5.976360 6.978667 6.622313 46 H 4.604824 5.577371 4.406086 5.887827 3.796948 47 H 2.671639 8.955059 7.753297 9.039994 8.118691 48 H 2.672689 8.057876 6.640612 8.249634 6.050709 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058461 4.609625 2.411440 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295409 42 H 6.217117 6.996843 4.581957 5.353550 4.200177 43 H 6.845618 5.663555 6.590826 8.268690 9.346254 44 H 7.142191 8.295283 3.774005 4.624588 6.596624 45 H 7.947790 6.665694 7.467779 9.247821 11.186738 46 H 5.509398 4.938304 4.305953 5.913607 9.449606 47 H 9.680462 8.464411 8.834290 10.687382 13.290135 48 H 7.817164 7.195440 6.406378 7.993925 11.885766 41 42 43 44 45 41 H 0.000000 42 H 6.137080 0.000000 43 H 10.426381 7.483059 0.000000 44 H 5.531132 4.165460 9.327005 0.000000 45 H 11.601975 9.282966 2.275960 10.376347 0.000000 46 H 8.397912 7.972729 4.767857 7.614238 4.292868 47 H 13.148667 11.233777 4.712735 11.635822 2.464321 48 H 10.445790 10.201546 6.321607 9.276725 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891416 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3181856278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3035 284. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2336 1759. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000003058 -0.000001671 2 9 -0.000000027 -0.000002310 -0.000001100 3 9 0.000000111 0.000001196 -0.000001135 4 8 -0.000000024 0.000001417 0.000000479 5 7 0.000000236 -0.000001029 0.000002585 6 7 0.000000277 -0.000000198 -0.000001289 7 7 -0.000000302 0.000000389 0.000003339 8 7 -0.000000459 -0.000001219 0.000003956 9 7 0.000000140 0.000002693 0.000001120 10 6 -0.000000058 0.000000002 -0.000000174 11 6 0.000000143 -0.000000524 -0.000001699 12 6 -0.000000297 -0.000001362 0.000001038 13 6 0.000000159 0.000000350 -0.000000258 14 6 0.000000253 0.000001098 -0.000002718 15 6 -0.000000257 -0.000001038 -0.000001376 16 6 -0.000000121 -0.000000907 -0.000000865 17 6 0.000000088 0.000001815 -0.000000119 18 6 0.000000186 -0.000001116 -0.000000876 19 6 0.000000251 -0.000000575 -0.000000962 20 6 0.000000008 0.000002123 -0.000000448 21 6 -0.000000386 -0.000001897 0.000003016 22 6 -0.000000056 -0.000002504 -0.000001297 23 6 0.000000025 0.000000870 -0.000001001 24 6 -0.000000075 -0.000000261 -0.000000583 25 6 -0.000000165 0.000000163 0.000004113 26 6 -0.000000205 -0.000001163 -0.000000489 27 6 0.000000014 0.000001155 0.000000385 28 6 0.000000340 -0.000000206 -0.000000281 29 6 -0.000000013 0.000002075 0.000000382 30 6 -0.000000068 0.000001176 0.000000517 31 6 -0.000000172 0.000001890 0.000001049 32 1 0.000000133 -0.000001372 -0.000002283 33 1 -0.000000161 -0.000001344 0.000001380 34 1 0.000000006 -0.000002421 0.000000548 35 1 0.000000153 0.000001894 -0.000002302 36 1 0.000000184 0.000001462 -0.000003014 37 1 0.000000252 0.000000636 -0.000003900 38 1 -0.000000050 0.000001435 0.000001511 39 1 0.000000029 0.000002750 0.000000024 40 1 0.000000032 -0.000001546 -0.000001481 41 1 0.000000076 0.000003296 -0.000000362 42 1 -0.000000124 -0.000003078 0.000002460 43 1 -0.000000029 -0.000003556 -0.000001178 44 1 -0.000000263 0.000000958 0.000005144 45 1 0.000000003 -0.000002277 -0.000001047 46 1 0.000000000 0.000001848 0.000000129 47 1 -0.000000034 -0.000000917 -0.000000251 48 1 0.000000030 0.000003184 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001479 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 0.000000061 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 99 DE= 2.96D-11 DEPred=-4.09D-11 R=-7.22D-01 Trust test=-7.22D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00246 0.00291 0.00388 0.00603 0.00734 Eigenvalues --- 0.00890 0.01099 0.01306 0.01467 0.01514 Eigenvalues --- 0.01755 0.01838 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02319 0.02483 Eigenvalues --- 0.02510 0.02800 0.02856 0.03844 0.04065 Eigenvalues --- 0.04784 0.04908 0.05232 0.05547 0.05651 Eigenvalues --- 0.05713 0.05898 0.06044 0.06713 0.06968 Eigenvalues --- 0.07628 0.08269 0.08300 0.09290 0.12667 Eigenvalues --- 0.14645 0.15602 0.15931 0.15989 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16015 Eigenvalues --- 0.16051 0.16096 0.16187 0.16396 0.17267 Eigenvalues --- 0.17723 0.19616 0.21165 0.22030 0.22295 Eigenvalues --- 0.22634 0.22997 0.23464 0.24062 0.24110 Eigenvalues --- 0.24426 0.24715 0.24937 0.25013 0.25229 Eigenvalues --- 0.25589 0.25904 0.26110 0.26576 0.27725 Eigenvalues --- 0.28617 0.28866 0.29399 0.30438 0.31624 Eigenvalues --- 0.32659 0.33437 0.34079 0.34327 0.34499 Eigenvalues --- 0.34571 0.34577 0.34727 0.34970 0.35248 Eigenvalues --- 0.35473 0.35487 0.35547 0.35593 0.35623 Eigenvalues --- 0.35702 0.35838 0.35985 0.36125 0.36288 Eigenvalues --- 0.37192 0.40201 0.40974 0.42295 0.42619 Eigenvalues --- 0.43058 0.44061 0.44853 0.45959 0.46585 Eigenvalues --- 0.46685 0.46788 0.47475 0.47540 0.47785 Eigenvalues --- 0.48083 0.49669 0.50260 0.50419 0.52637 Eigenvalues --- 0.52923 0.53854 0.55846 0.56897 0.62165 Eigenvalues --- 0.64658 0.67335 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.04147723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46054161D-03 Quartic linear search produced a step of -0.75409. Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04999 -0.00000 0.00000 0.00000 0.00000 2.04999 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 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A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 -0.00000 -0.00000 -0.00001 3.12556 D5 -2.88203 -0.00000 0.00001 -0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00001 -0.00001 0.00000 -0.80308 D7 1.32071 0.00000 0.00001 -0.00000 0.00000 1.32071 D8 3.02905 -0.00000 -0.00002 0.00000 -0.00002 3.02903 D9 0.01517 -0.00000 0.00000 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-0.00101 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00001 0.00000 0.00001 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00001 0.00000 0.00001 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00001 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.217596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571551 2.611227 2 9 0 -3.549525 -0.897121 1.751081 3 9 0 -6.947288 -0.978533 -1.464777 4 8 0 -0.786407 0.288432 -1.238360 5 7 0 -2.180525 2.002262 0.773477 6 7 0 1.563257 -1.046935 0.241373 7 7 0 -1.974236 2.736716 -0.338711 8 7 0 -3.798887 3.473442 0.762228 9 7 0 8.678225 0.816124 -1.719463 10 6 0 -1.504053 -0.188473 -0.127704 11 6 0 -0.870761 -1.550154 0.279594 12 6 0 -1.369836 0.828210 1.031397 13 6 0 -2.977505 -0.400400 -0.488768 14 6 0 -0.778386 -2.495468 -0.920775 15 6 0 0.492173 -1.365265 0.895453 16 6 0 -3.933657 -0.749684 0.462338 17 6 0 -3.426570 -0.254430 -1.801820 18 6 0 2.659914 -0.941218 1.072564 19 6 0 -5.271455 -0.949379 0.170837 20 6 0 -4.760801 -0.446797 -2.148057 21 6 0 -3.278493 2.444669 1.407103 22 6 0 2.403264 -1.186795 2.393786 23 6 0 -5.659414 -0.790786 -1.151148 24 6 0 3.963371 -0.574834 0.487433 25 6 0 -2.968133 3.607878 -0.299705 26 6 0 5.148929 -0.668221 1.227437 27 6 0 4.018629 -0.123047 -0.836900 28 6 0 6.363553 -0.309409 0.665052 29 6 0 5.229476 0.236703 -1.409404 30 6 0 6.405822 0.145865 -0.657930 31 6 0 7.664671 0.517227 -1.246621 32 1 0 -1.528607 -1.982805 1.041220 33 1 0 -0.322145 1.130800 1.103927 34 1 0 -1.694225 0.405392 1.982313 35 1 0 -0.109020 -2.071972 -1.670112 36 1 0 -1.764321 -2.646641 -1.366304 37 1 0 -0.385591 -3.463923 -0.603880 38 1 0 -1.010267 1.228967 -1.350746 39 1 0 -2.700455 0.008084 -2.562256 40 1 0 -5.980414 -1.215604 0.944461 41 1 0 -5.107669 -0.334458 -3.168012 42 1 0 -3.645464 1.993839 2.318715 43 1 0 3.080928 -1.154918 3.233789 44 1 0 -3.090141 4.364752 -1.060848 45 1 0 5.128734 -1.036560 2.247594 46 1 0 3.098623 -0.057422 -1.405986 47 1 0 7.280464 -0.384607 1.238681 48 1 0 5.271300 0.588866 -2.434017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970447 3.352058 6.051194 2.988020 0.000000 6 N 2.561595 5.333123 8.680150 3.081191 4.857637 7 N 5.886844 4.478118 6.308910 2.866077 1.348681 8 N 7.036568 4.487965 5.889996 4.818888 2.187143 9 N 9.348775 12.825667 15.730299 9.491532 11.204201 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567241 2.871542 6.372062 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168063 6.375923 2.801969 5.006602 15 C 1.746458 4.157713 7.814462 2.987079 4.300980 16 C 5.213301 1.352832 3.584427 3.724949 3.277726 17 C 6.213515 3.612655 3.610177 2.753661 3.643822 18 C 2.536444 6.246556 9.936691 4.327764 5.673040 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363722 4.107707 2.351667 4.142936 4.603377 21 C 5.810727 3.370361 5.781527 4.225911 1.342661 22 C 1.716613 5.994387 10.117545 5.053987 5.814345 23 C 7.468293 3.589690 1.338742 4.991845 4.858803 24 C 3.983085 7.625240 11.091284 5.126791 6.668636 25 C 7.005983 4.983849 6.182736 4.081633 2.085677 26 C 4.704224 8.717207 12.396079 6.497966 7.813991 27 C 4.970669 8.035782 11.017142 4.839303 6.748315 28 C 6.078994 9.989694 13.496755 7.423094 8.851940 29 C 6.288888 9.399206 12.237379 6.018536 7.924031 30 C 6.759236 10.295634 13.424634 7.217020 8.900589 31 C 8.193565 11.693793 14.689936 8.454178 10.159429 32 H 2.793054 2.401400 6.053981 3.302404 4.046905 33 H 3.272984 3.866167 7.412155 2.532080 2.078995 34 H 3.201766 2.278628 6.433688 3.348216 2.061011 35 H 4.394180 4.992185 6.928180 2.493345 5.182821 36 H 4.823987 3.995731 5.445680 3.096344 5.134607 37 H 3.898093 4.705825 7.069241 3.826669 5.915917 38 H 5.159400 4.537556 6.335162 0.973319 2.545547 39 H 6.413112 4.488340 4.495939 2.344114 3.920993 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317337 5.190557 2.588443 4.773348 5.437257 42 H 5.662995 2.947721 5.835396 4.871900 2.129291 43 H 2.453565 6.799102 11.075773 6.086021 6.610885 44 H 7.964198 5.983752 6.602381 4.685625 3.126261 45 H 4.431681 8.693569 12.633898 6.992595 8.051877 46 H 4.896162 7.407432 10.088223 3.903994 6.071388 47 H 6.783164 10.854211 14.494494 8.465408 9.768514 48 H 7.114327 9.875736 12.356782 6.181882 8.235010 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611743 10.911923 12.996094 0.000000 10 C 3.206488 2.970240 4.412240 10.354790 0.000000 11 C 2.485786 4.469588 5.834671 10.038856 1.555997 12 C 3.569781 2.425880 3.601388 10.417816 1.547634 13 C 4.644312 3.297054 4.152868 11.783487 1.531777 14 C 2.988667 5.398575 6.898103 10.051469 2.545149 15 C 1.294750 4.942932 6.468696 8.866098 2.533102 16 C 5.509378 4.078725 4.235905 12.894633 2.562437 17 C 5.449869 3.632756 4.539823 12.152322 2.550115 18 C 1.380113 6.082289 7.829537 6.863215 4.398396 19 C 6.835772 4.971780 4.698888 14.187452 3.855052 20 C 6.786992 4.601461 4.976275 13.505039 3.841220 21 C 6.082168 2.198692 1.321003 12.465579 3.526713 22 C 2.314747 6.482514 7.927577 7.765670 4.756226 23 C 7.360143 5.165643 5.030527 14.438595 4.321718 24 C 2.458449 6.848654 8.758808 5.388413 5.515468 25 C 6.518708 1.322224 1.354964 12.060152 4.072518 26 C 3.738020 8.048969 9.870827 4.831504 6.806521 27 C 2.836387 6.658893 8.752457 4.834542 5.568415 28 C 4.875068 8.933372 10.844104 3.508624 7.908369 29 C 4.220657 7.699994 9.833809 3.510803 6.867600 30 C 5.067736 8.777230 10.827082 2.596135 7.934673 31 C 6.472092 9.932721 12.007824 1.157675 9.263664 32 H 3.327948 4.937274 5.916303 10.937769 2.141638 33 H 3.006870 2.718378 4.206242 9.438072 2.157383 34 H 3.968792 3.301610 3.915500 11.020869 2.200229 35 H 2.738793 5.326832 7.091051 9.249822 2.805834 36 H 4.026968 5.484574 6.791578 11.007372 2.764862 37 H 3.217809 6.406406 7.851362 10.085440 3.493748 38 H 3.786502 2.055908 4.156769 9.704291 1.936180 39 H 5.210819 3.594020 4.926201 11.438425 2.719753 40 H 7.578243 5.772074 5.174883 15.036626 4.716179 41 H 7.525476 5.220676 5.626704 13.909457 4.717079 42 H 6.379062 3.225955 2.153002 13.021797 3.915749 43 H 3.357013 7.311788 8.652293 7.729776 5.766775 44 H 7.255084 2.101720 2.149503 12.309385 4.911038 45 H 4.091168 8.448596 10.111818 5.636388 7.096137 46 H 2.459731 5.888988 8.046353 5.656262 4.778682 47 H 5.841212 9.893447 11.741532 3.485127 8.892312 48 H 4.856247 7.842280 10.040172 3.488462 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541659 3.664612 1.395375 3.579298 4.885261 18 C 3.669506 4.401302 5.874584 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798652 2.529242 3.432103 6.006206 5.384728 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541437 7.011359 5.306236 3.583362 25 C 5.598201 3.471735 4.012746 6.513952 6.175295 26 C 6.157344 6.691191 8.309995 6.564047 4.720325 27 C 5.214338 5.781952 7.010279 5.352267 4.120685 28 C 7.350056 7.825196 9.412489 7.635509 5.970010 29 C 6.577116 7.061041 8.282995 6.617999 5.506424 30 C 7.530211 7.986255 9.400736 7.658888 6.298234 31 C 8.913865 9.322467 10.708515 8.970380 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746034 39 H 3.721827 3.918864 2.131424 3.557609 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474503 41 H 5.596007 5.740926 3.423491 5.335047 6.995179 42 H 4.941344 2.862580 3.749735 6.234446 5.516275 43 H 4.949679 5.347207 7.150618 5.826816 3.494812 44 H 6.458216 4.454669 4.800691 7.240612 7.035139 45 H 6.334883 6.869346 8.579248 6.860105 4.840871 46 H 4.563490 5.166460 6.154531 4.605507 3.714924 47 H 8.289802 8.737367 10.402416 8.606047 6.867343 48 H 7.047269 7.494736 8.532609 6.957134 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766022 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394954 4.195741 6.844036 4.125507 4.816324 22 C 6.639136 7.242885 1.368139 7.993697 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114460 25 C 4.527836 4.169405 7.365617 5.127894 4.803172 26 C 9.115119 9.104219 2.508726 10.477589 10.471187 27 C 8.082050 7.508616 2.482249 9.381046 8.882699 28 C 10.308611 10.096286 3.779178 11.663071 11.475353 29 C 9.404221 8.678844 3.761689 10.685200 10.040838 30 C 10.438478 9.906798 4.267104 11.757772 11.281188 31 C 11.791811 11.131906 5.705547 13.095934 12.495371 32 H 2.764047 3.830459 4.316202 3.979252 4.793525 33 H 4.121999 4.472100 3.631380 5.449172 5.724149 34 H 2.942716 4.213792 4.647529 4.232425 5.214410 35 H 4.574236 3.785094 4.058064 5.594644 4.950625 36 H 3.412975 2.945406 5.332018 4.188495 3.798597 37 H 4.592677 4.580770 4.295301 5.549305 5.534437 38 H 3.968444 2.870968 4.904321 5.021766 4.184543 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325073 4.699089 7.065780 3.989958 5.210829 43 H 7.553115 8.277425 2.212196 8.898664 9.537212 44 H 5.402691 4.690316 8.109741 5.874962 5.208084 45 H 9.241016 9.497511 2.735847 10.605869 10.838472 46 H 7.309092 6.540156 2.667728 8.563888 7.903976 47 H 11.246889 11.131135 4.656919 12.609914 12.508635 48 H 9.742270 8.761493 4.632127 10.968188 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762520 8.816471 0.000000 24 C 7.899860 2.538230 9.763687 0.000000 25 C 2.088677 7.687373 5.226490 8.133906 0.000000 26 C 8.985756 3.027865 11.067655 1.400670 9.300747 27 C 8.054607 3.765407 9.706139 1.400365 7.938717 28 C 10.055080 4.409333 12.168897 2.421337 10.166428 29 C 9.230025 4.947531 10.940309 2.420661 8.932920 30 C 10.165373 5.206671 12.111585 2.792280 9.999245 31 C 11.424102 6.621077 13.388475 4.230740 11.113294 32 H 4.774777 4.233519 4.826070 5.696568 5.926724 33 H 3.249332 3.803004 6.104449 4.653483 3.886818 34 H 2.645642 4.415177 5.193471 5.933288 4.133566 35 H 6.317820 4.859052 5.719933 4.845699 6.504863 36 H 5.992156 5.799845 4.319981 6.366725 6.458004 37 H 6.879272 4.684979 5.937876 5.333974 7.534748 38 H 3.772070 5.613343 5.072851 5.600864 3.255326 39 H 4.693280 7.213739 3.374146 7.351664 4.260201 40 H 4.572965 8.508081 2.162195 9.974885 5.821320 41 H 5.656952 9.384785 2.140186 9.782833 5.324173 42 H 1.081181 6.834412 4.883655 8.236871 3.149607 43 H 7.532333 1.079745 9.785389 2.942393 8.471183 44 H 3.132568 8.540004 5.760980 8.749213 1.080316 45 H 9.138208 2.733519 11.313532 2.160887 9.675681 46 H 7.405507 4.024584 8.792382 2.144887 7.173829 47 H 10.932737 5.075909 13.164981 3.406416 11.105869 48 H 9.554955 5.889506 11.091876 3.405840 9.030946 26 27 28 29 30 26 C 0.000000 27 C 2.415840 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808253 6.144743 8.076383 7.523527 8.388892 33 H 5.760589 4.917444 6.853128 6.159280 7.024227 34 H 6.967872 6.392488 8.195969 7.711668 8.523438 35 H 6.165415 4.640047 7.103086 5.822155 6.956039 36 H 7.644258 6.331770 8.697782 7.564967 8.663205 37 H 6.465338 5.532894 7.557255 6.772923 7.691345 38 H 6.941329 5.232759 7.797644 6.318419 7.526717 39 H 8.742539 6.938309 9.626658 8.016554 9.304284 40 H 11.146389 10.215077 12.380339 11.546060 12.563443 41 H 11.163744 9.421682 12.094707 10.501214 11.793714 42 H 9.253043 8.554380 10.402883 9.785241 10.644424 43 H 2.922148 4.302853 4.253108 5.302085 5.281328 44 H 9.922164 8.409821 10.686386 9.293993 10.398782 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348100 3.339763 0.000000 34 H 9.900881 2.572269 1.783362 0.000000 35 H 8.204485 3.061781 4.242459 4.689394 0.000000 36 H 9.946370 2.508469 4.738246 4.531342 1.778361 37 H 9.003855 2.491295 4.902256 4.834513 1.775070 38 H 8.704709 4.038027 2.551189 3.500765 3.436632 39 H 10.460686 4.280409 4.511955 4.671558 3.440651 40 H 13.928097 4.518467 6.127565 4.698530 6.484029 41 H 12.944102 5.765792 6.580097 6.222927 5.499922 42 H 11.950362 4.682603 3.642114 2.538437 6.704327 43 H 6.624262 5.171128 4.619710 5.177146 5.921571 44 H 11.423832 6.866481 4.775615 5.185165 7.119669 45 H 4.588548 6.831611 5.976413 6.978708 6.622279 46 H 4.604825 5.577381 4.406040 5.887797 3.796992 47 H 2.671638 8.955053 7.753340 9.040029 8.118668 48 H 2.672689 8.057885 6.640585 8.249616 6.050740 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058465 4.609627 2.411441 0.000000 40 H 5.016268 6.225299 5.995521 4.955059 0.000000 41 H 4.446382 6.218227 4.747153 2.505785 4.295408 42 H 6.217083 6.996821 4.581947 5.353517 4.200130 43 H 6.845622 5.663565 6.590807 8.268681 9.346263 44 H 7.142180 8.295274 3.773998 4.624569 6.596614 45 H 7.947757 6.665642 7.467797 9.247818 11.186751 46 H 5.509434 4.938358 4.305906 5.913591 9.449598 47 H 9.680439 8.464374 8.834307 10.687379 13.290148 48 H 7.817192 7.195480 6.406347 7.993912 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137034 0.000000 43 H 10.426376 7.483072 0.000000 44 H 5.531106 4.165461 9.326990 0.000000 45 H 11.601969 9.283045 2.275983 10.376410 0.000000 46 H 8.397900 7.972690 4.767842 7.614167 4.292868 47 H 13.148662 11.233850 4.712742 11.635880 2.464324 48 H 10.445778 10.201524 6.321593 9.276670 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891429 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191688561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2460 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3374 2961. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000037 -0.000003042 -0.000001743 2 9 0.000000045 -0.000002328 -0.000000949 3 9 0.000000141 0.000001179 -0.000001129 4 8 -0.000000004 0.000001346 0.000000400 5 7 -0.000000337 -0.000001271 0.000002351 6 7 -0.000000106 -0.000000100 -0.000001086 7 7 -0.000000202 0.000000255 0.000003005 8 7 -0.000000146 -0.000001198 0.000004081 9 7 -0.000000040 0.000002629 0.000001255 10 6 0.000000147 0.000000015 -0.000000124 11 6 0.000000168 -0.000000495 -0.000001664 12 6 -0.000000038 -0.000001344 0.000001092 13 6 0.000000158 0.000000401 -0.000000444 14 6 0.000000211 0.000001010 -0.000002788 15 6 0.000000162 -0.000000981 -0.000001466 16 6 -0.000000071 -0.000000869 -0.000000662 17 6 -0.000000085 0.000001814 -0.000000435 18 6 -0.000000065 -0.000001056 -0.000001007 19 6 -0.000000048 -0.000000611 -0.000001160 20 6 0.000000038 0.000002113 -0.000000404 21 6 -0.000000234 -0.000001712 0.000003082 22 6 0.000000056 -0.000002734 -0.000001060 23 6 0.000000136 0.000000932 -0.000000981 24 6 0.000000093 -0.000000307 -0.000000437 25 6 -0.000000327 0.000000137 0.000004381 26 6 0.000000173 -0.000000964 -0.000000461 27 6 0.000000014 0.000001170 -0.000000105 28 6 -0.000000021 -0.000000250 -0.000000243 29 6 0.000000237 0.000001980 0.000000557 30 6 0.000000083 0.000001244 0.000000372 31 6 -0.000000265 0.000001916 0.000000967 32 1 0.000000090 -0.000001353 -0.000002226 33 1 -0.000000094 -0.000001294 0.000001474 34 1 -0.000000122 -0.000002491 0.000000579 35 1 0.000000168 0.000001920 -0.000002292 36 1 0.000000196 0.000001451 -0.000002998 37 1 0.000000246 0.000000675 -0.000003922 38 1 -0.000000092 0.000001501 0.000001543 39 1 0.000000064 0.000002764 0.000000109 40 1 0.000000082 -0.000001559 -0.000001395 41 1 0.000000097 0.000003292 -0.000000329 42 1 -0.000000193 -0.000003000 0.000002374 43 1 0.000000050 -0.000003586 -0.000001149 44 1 -0.000000289 0.000000962 0.000005154 45 1 -0.000000011 -0.000002214 -0.000000979 46 1 -0.000000009 0.000001802 0.000000103 47 1 -0.000000055 -0.000000886 -0.000000171 48 1 -0.000000038 0.000003139 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001474 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 0.000000081 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 14 100 DE= -3.77D-11 DEPred=-1.22D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00315 0.00425 0.00630 0.00735 Eigenvalues --- 0.00906 0.01096 0.01322 0.01468 0.01517 Eigenvalues --- 0.01758 0.01841 0.01938 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02293 0.02319 0.02491 Eigenvalues --- 0.02513 0.02800 0.02856 0.03844 0.04074 Eigenvalues --- 0.04774 0.04909 0.05233 0.05547 0.05650 Eigenvalues --- 0.05722 0.05899 0.06113 0.06863 0.07040 Eigenvalues --- 0.07649 0.08269 0.08333 0.09300 0.12674 Eigenvalues --- 0.14657 0.15640 0.15932 0.15990 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16050 0.16097 0.16213 0.16399 0.17332 Eigenvalues --- 0.17680 0.19708 0.21170 0.22031 0.22299 Eigenvalues --- 0.22636 0.23045 0.23484 0.24059 0.24128 Eigenvalues --- 0.24388 0.24685 0.24936 0.25009 0.25236 Eigenvalues --- 0.25680 0.25877 0.26146 0.26604 0.27790 Eigenvalues --- 0.28689 0.28948 0.29405 0.30553 0.31639 Eigenvalues --- 0.32700 0.33469 0.34100 0.34349 0.34500 Eigenvalues --- 0.34567 0.34577 0.34714 0.34971 0.35245 Eigenvalues --- 0.35473 0.35487 0.35546 0.35597 0.35625 Eigenvalues --- 0.35704 0.35889 0.36007 0.36164 0.36295 Eigenvalues --- 0.37326 0.40223 0.41014 0.42293 0.42607 Eigenvalues --- 0.43071 0.44079 0.44980 0.45952 0.46630 Eigenvalues --- 0.46736 0.46838 0.47496 0.47531 0.47778 Eigenvalues --- 0.48084 0.49697 0.50462 0.51139 0.52667 Eigenvalues --- 0.52925 0.53880 0.56202 0.57020 0.62305 Eigenvalues --- 0.64676 0.67879 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.61237698D-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: 0.28438 0.71562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04999 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 0.00000 2.07466 A40 2.04822 0.00000 -0.00000 0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 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2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 -0.00000 0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 0.00000 2.08777 A76 2.10435 -0.00000 -0.00000 0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 -0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 0.00000 2.09361 A84 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 -0.00000 0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 -0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 -0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 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0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13130 D26 0.01682 0.00000 -0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D30 -0.90952 -0.00000 0.00000 0.00000 0.00000 -0.90952 D31 1.23911 0.00000 0.00000 0.00000 0.00000 1.23911 D32 -2.99363 -0.00000 0.00000 0.00000 0.00000 -2.99362 D33 -2.97548 0.00000 0.00000 0.00000 0.00000 -2.97548 D34 -0.82686 0.00000 0.00000 0.00000 0.00000 -0.82686 D35 1.22359 0.00000 0.00000 0.00000 0.00000 1.22360 D36 1.18433 -0.00000 0.00000 -0.00000 0.00000 1.18433 D37 -2.95023 0.00000 0.00000 -0.00000 0.00000 -2.95022 D38 -0.89978 -0.00000 0.00000 0.00000 0.00000 -0.89977 D39 1.29236 -0.00000 -0.00000 0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 -0.00000 0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 -0.00000 0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 -0.00000 0.00000 0.00000 -2.94351 D43 1.25912 -0.00000 -0.00000 0.00000 -0.00000 1.25912 D44 -0.85066 0.00000 -0.00000 0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 -0.00000 0.00000 0.00000 -0.83203 D46 -2.91259 0.00000 -0.00000 0.00000 -0.00000 -2.91260 D47 1.26082 0.00000 -0.00000 0.00000 -0.00000 1.26082 D48 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 -0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94769 -0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92829 0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 -0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 -0.00000 0.00000 0.00000 3.12830 D59 1.03373 0.00000 -0.00000 0.00000 0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00001 0.00000 0.00001 1.86274 D64 -1.27691 -0.00000 0.00001 -0.00000 0.00001 -1.27691 D65 -2.26088 -0.00000 0.00001 -0.00000 0.00001 -2.26087 D66 0.88267 0.00000 0.00001 -0.00000 0.00001 0.88267 D67 -0.17236 -0.00000 0.00001 -0.00000 0.00001 -0.17235 D68 2.97119 0.00000 0.00001 -0.00000 0.00001 2.97119 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 0.00000 -0.00271 D73 3.13844 0.00000 -0.00000 0.00000 -0.00000 3.13844 D74 0.00624 0.00000 -0.00000 0.00000 -0.00000 0.00624 D75 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00000 -0.00000 -0.00001 -3.12532 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13818 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95268 -0.00000 -0.00004 -0.00000 -0.00004 -2.95272 D90 0.18927 -0.00000 -0.00004 -0.00000 -0.00005 0.18923 D91 0.19869 -0.00000 -0.00005 -0.00000 -0.00005 0.19864 D92 -2.94255 -0.00000 -0.00005 -0.00000 -0.00005 -2.94260 D93 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00542 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 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=-6.845289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571575 2.611218 2 9 0 -3.549523 -0.897120 1.751080 3 9 0 -6.947292 -0.978530 -1.464773 4 8 0 -0.786410 0.288434 -1.238367 5 7 0 -2.180523 2.002259 0.773478 6 7 0 1.563256 -1.046932 0.241370 7 7 0 -1.974242 2.736712 -0.338712 8 7 0 -3.798870 3.473456 0.762254 9 7 0 8.678224 0.816129 -1.719457 10 6 0 -1.504053 -0.188474 -0.127709 11 6 0 -0.870762 -1.550156 0.279584 12 6 0 -1.369834 0.828206 1.031394 13 6 0 -2.977507 -0.400399 -0.488771 14 6 0 -0.778386 -2.495466 -0.920789 15 6 0 0.492171 -1.365270 0.895446 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426574 -0.254430 -1.801822 18 6 0 2.659913 -0.941223 1.072562 19 6 0 -5.271456 -0.949377 0.170839 20 6 0 -4.760806 -0.446796 -2.148057 21 6 0 -3.278476 2.444678 1.407122 22 6 0 2.403262 -1.186816 2.393781 23 6 0 -5.659417 -0.790784 -1.151146 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968130 3.607884 -0.299690 26 6 0 5.148922 -0.668178 1.227453 27 6 0 4.018634 -0.123087 -0.836913 28 6 0 6.363545 -0.309364 0.665069 29 6 0 5.229481 0.236663 -1.409415 30 6 0 6.405821 0.145867 -0.657927 31 6 0 7.664670 0.517232 -1.246617 32 1 0 -1.528609 -1.982810 1.041208 33 1 0 -0.322143 1.130795 1.103924 34 1 0 -1.694222 0.405386 1.982309 35 1 0 -0.109019 -2.071966 -1.670123 36 1 0 -1.764321 -2.646636 -1.366320 37 1 0 -0.385593 -3.463922 -0.603896 38 1 0 -1.010272 1.228968 -1.350751 39 1 0 -2.700459 0.008084 -2.562259 40 1 0 -5.980414 -1.215601 0.944464 41 1 0 -5.107675 -0.334458 -3.168011 42 1 0 -3.645439 1.993852 2.318739 43 1 0 3.080926 -1.154951 3.233784 44 1 0 -3.090141 4.364759 -1.060832 45 1 0 5.128722 -1.036482 2.247623 46 1 0 3.098633 -0.057494 -1.406010 47 1 0 7.280451 -0.384529 1.238711 48 1 0 5.271310 0.588795 -2.434039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970455 3.352054 6.051195 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081193 4.857632 7 N 5.886855 4.478111 6.308903 2.866075 1.348681 8 N 7.036573 4.487972 5.890025 4.818897 2.187143 9 N 9.348776 12.825664 15.730302 9.491534 11.204197 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567249 2.871540 6.372062 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828643 14 C 3.955739 4.168068 6.375924 2.801967 5.006601 15 C 1.746457 4.157712 7.814461 2.987083 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246553 9.936691 4.327770 5.673038 19 C 6.521847 2.337722 2.341901 4.861447 4.316155 20 C 7.363721 4.107708 2.351667 4.142936 4.603379 21 C 5.810731 3.370369 5.781552 4.225918 1.342661 22 C 1.716613 5.994384 10.117543 5.053995 5.814350 23 C 7.468291 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625236 11.091285 5.126795 6.668632 25 C 7.005992 4.983848 6.182746 4.081638 2.085677 26 C 4.704224 8.717198 12.396079 6.497964 7.813967 27 C 4.970671 8.035785 11.017146 4.839315 6.748333 28 C 6.078994 9.989685 13.496755 7.423092 8.851918 29 C 6.288889 9.399208 12.237383 6.018546 7.924047 30 C 6.759238 10.295631 13.424637 7.217023 8.900585 31 C 8.193567 11.693789 14.689939 8.454181 10.159425 32 H 2.793052 2.401402 6.053977 3.302404 4.046906 33 H 3.272995 3.866166 7.412156 2.532082 2.078995 34 H 3.201772 2.278625 6.433687 3.348216 2.061011 35 H 4.394177 4.992190 6.928185 2.493344 5.182821 36 H 4.823984 3.995740 5.445682 3.096339 5.134607 37 H 3.898087 4.705831 7.069241 3.826668 5.915917 38 H 5.159410 4.537554 6.335160 0.973319 2.545548 39 H 6.413114 4.488340 4.495939 2.344114 3.920996 40 H 6.937540 2.580947 2.606813 5.831341 4.982272 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662995 2.947737 5.835430 4.871909 2.129291 43 H 2.453564 6.799099 11.075771 6.086032 6.610895 44 H 7.964208 5.983749 6.602387 4.685629 3.126261 45 H 4.431681 8.693556 12.633897 6.992590 8.051839 46 H 4.896165 7.407441 10.088229 3.904015 6.071429 47 H 6.783164 10.854198 14.494493 8.465403 9.768482 48 H 7.114330 9.875741 12.356788 6.181895 8.235039 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911926 12.996082 0.000000 10 C 3.206486 2.970237 4.412250 10.354789 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569775 2.425880 3.601389 10.417811 1.547634 13 C 4.644312 3.297048 4.152885 11.783488 1.531778 14 C 2.988669 5.398571 6.898115 10.051468 2.545149 15 C 1.294749 4.942934 6.468698 8.866097 2.533103 16 C 5.509377 4.078718 4.235920 12.894632 2.562437 17 C 5.449871 3.632752 4.539849 12.152325 2.550115 18 C 1.380113 6.082293 7.829531 6.863216 4.398397 19 C 6.835772 4.971772 4.698908 14.187453 3.855052 20 C 6.786993 4.601456 4.976305 13.505044 3.841220 21 C 6.082161 2.198692 1.321003 12.465566 3.526722 22 C 2.314747 6.482525 7.927576 7.765672 4.756229 23 C 7.360143 5.165636 5.030555 14.438598 4.321718 24 C 2.458449 6.848656 8.758798 5.388414 5.515468 25 C 6.518706 1.322225 1.354963 12.060149 4.072522 26 C 3.738023 8.048951 9.870791 4.831504 6.806516 27 C 2.836382 6.658920 8.752476 4.834542 5.568422 28 C 4.875070 8.933356 10.844070 3.508624 7.908364 29 C 4.220654 7.700018 9.833825 3.510803 6.867605 30 C 5.067736 8.777233 10.827071 2.596135 7.934672 31 C 6.472092 9.932724 12.007813 1.157675 9.263664 32 H 3.327948 4.937272 5.916311 10.937769 2.141638 33 H 3.006863 2.718382 4.206237 9.438066 2.157383 34 H 3.968785 3.301610 3.915499 11.020863 2.200229 35 H 2.738795 5.326828 7.091063 9.249820 2.805835 36 H 4.026969 5.484568 6.791594 11.007370 2.764861 37 H 3.217814 6.406403 7.851373 10.085440 3.493748 38 H 3.786505 2.055906 4.156777 9.704295 1.936180 39 H 5.210821 3.594018 4.926226 11.438430 2.719753 40 H 7.578241 5.772065 5.174901 15.036624 4.716179 41 H 7.525478 5.220672 5.626737 13.909464 4.717079 42 H 6.379054 3.225955 2.153001 13.021779 3.915761 43 H 3.357013 7.311805 8.652295 7.729781 5.766780 44 H 7.255084 2.101720 2.149503 12.309386 4.911041 45 H 4.091175 8.448563 10.111764 5.636387 7.096128 46 H 2.459722 5.889039 8.046399 5.656262 4.778696 47 H 5.841215 9.893420 11.741483 3.485127 8.892304 48 H 4.856242 7.842319 10.040206 3.488462 7.199226 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885262 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798659 2.529243 3.432121 6.006217 5.384728 22 C 3.914215 4.489172 6.154692 4.777219 2.434979 23 C 5.055181 5.077906 2.789943 5.175275 6.508503 24 C 4.935917 5.541432 7.011360 5.306237 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175298 26 C 6.157348 6.691171 8.309992 6.564061 4.720327 27 C 5.214334 5.781964 7.010284 5.352253 4.120682 28 C 7.350059 7.825178 9.412486 7.635520 5.970012 29 C 6.577112 7.061050 8.283000 6.617987 5.506422 30 C 7.530211 7.986250 9.400737 7.658888 6.298234 31 C 8.913864 9.322462 10.708515 8.970379 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225057 2.442234 2.695897 3.756334 3.746039 39 H 3.721824 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941354 2.862581 3.749758 6.234461 5.516274 43 H 4.949679 5.347214 7.150620 5.826812 3.494812 44 H 6.458219 4.454669 4.800695 7.240615 7.035142 45 H 6.334891 6.869316 8.579242 6.860131 4.840877 46 H 4.563482 5.166488 6.154542 4.605477 3.714919 47 H 8.289806 8.737342 10.402411 8.606065 6.867345 48 H 7.047263 7.494754 8.532617 6.957112 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394970 4.195764 6.844028 4.125527 4.816349 22 C 6.639135 7.242887 1.368139 7.993695 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114463 25 C 4.527838 4.169417 7.365618 5.127898 4.803184 26 C 9.115113 9.104220 2.508727 10.477585 10.471188 27 C 8.082055 7.508623 2.482249 9.381050 8.882705 28 C 10.308606 10.096287 3.779179 11.663067 11.475354 29 C 9.404225 8.678851 3.761690 10.685204 10.040844 30 C 10.438477 9.906802 4.267105 11.757772 11.281192 31 C 11.791810 11.131909 5.705548 13.095934 12.495375 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631377 5.449171 5.724151 34 H 2.942714 4.213792 4.647524 4.232423 5.214409 35 H 4.574241 3.785097 4.058064 5.594650 4.950628 36 H 3.412981 2.945403 5.332018 4.188501 3.798596 37 H 4.592680 4.580768 4.295303 5.549307 5.534435 38 H 3.968441 2.870967 4.904328 5.021764 4.184541 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325098 4.699116 7.065768 3.989988 5.210861 43 H 7.553114 8.277428 2.212197 8.898662 9.537214 44 H 5.402692 4.690326 8.109743 5.874963 5.208094 45 H 9.241008 9.497510 2.735848 10.605863 10.838473 46 H 7.309101 6.540167 2.667728 8.563896 7.903985 47 H 11.246881 11.131135 4.656919 12.609908 12.508635 48 H 9.742276 8.761502 4.632127 10.968194 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762544 8.816470 0.000000 24 C 7.899849 2.538231 9.763688 0.000000 25 C 2.088677 7.687379 5.226498 8.133904 0.000000 26 C 8.985721 3.027862 11.067653 1.400670 9.300721 27 C 8.054621 3.765412 9.706144 1.400365 7.938742 28 C 10.055047 4.409332 12.168896 2.421337 10.166404 29 C 9.230035 4.947535 10.940313 2.420661 8.932942 30 C 10.165361 5.206673 12.111587 2.792280 9.999243 31 C 11.424089 6.621079 13.388477 4.230740 11.113291 32 H 4.774785 4.233518 4.826066 5.696569 5.926727 33 H 3.249327 3.803010 6.104450 4.653477 3.886818 34 H 2.645641 4.415178 5.193470 5.933281 4.133565 35 H 6.317829 4.859050 5.719938 4.845699 6.504868 36 H 5.992172 5.799843 4.319984 6.366726 6.458009 37 H 6.879282 4.684976 5.937876 5.333976 7.534752 38 H 3.772076 5.613354 5.072848 5.600870 3.255331 39 H 4.693301 7.213743 3.374146 7.351669 4.260214 40 H 4.572982 8.508077 2.162196 9.974883 5.821322 41 H 5.656978 9.384787 2.140186 9.782837 5.324188 42 H 1.081181 6.834403 4.883688 8.236856 3.149606 43 H 7.532331 1.079745 9.785388 2.942395 8.471194 44 H 3.132567 8.540013 5.760986 8.749213 1.080316 45 H 9.138156 2.733513 11.313529 2.160887 9.675638 46 H 7.405545 4.024590 8.792390 2.144887 7.173881 47 H 10.932690 5.075906 13.164978 3.406416 11.105830 48 H 9.554981 5.889511 11.091882 3.405840 9.030987 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144739 8.076386 7.523523 8.388892 33 H 5.760565 4.917459 6.853107 6.159291 7.024222 34 H 6.967852 6.392497 8.195950 7.711675 8.523432 35 H 6.165428 4.640031 7.103096 5.822141 6.956038 36 H 7.644271 6.331756 8.697792 7.564955 8.663204 37 H 6.465360 5.532874 7.557273 6.772906 7.691346 38 H 6.941323 5.232780 7.797640 6.318436 7.526722 39 H 8.742541 6.938317 9.626661 8.016561 9.304289 40 H 11.146383 10.215079 12.380333 11.546063 12.563442 41 H 11.163747 9.421689 12.094711 10.501221 11.793720 42 H 9.253004 8.554390 10.402846 9.785247 10.644407 43 H 2.922143 4.302861 4.253106 5.302092 5.281333 44 H 9.922140 8.409851 10.686363 9.294020 10.398782 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348094 3.339765 0.000000 34 H 9.900875 2.572270 1.783362 0.000000 35 H 8.204483 3.061781 4.242456 4.689392 0.000000 36 H 9.946369 2.508469 4.738245 4.531342 1.778361 37 H 9.003855 2.491295 4.902255 4.834512 1.775070 38 H 8.704713 4.038027 2.551193 3.500766 3.436630 39 H 10.460691 4.280405 4.511958 4.671558 3.440651 40 H 13.928096 4.518466 6.127564 4.698527 6.484035 41 H 12.944108 5.765787 6.580100 6.222927 5.499925 42 H 11.950344 4.682616 3.642107 2.538436 6.704339 43 H 6.624266 5.171127 4.619720 5.177150 5.921568 44 H 11.423833 6.866483 4.775616 5.185165 7.119674 45 H 4.588547 6.831620 5.976375 6.978678 6.622303 46 H 4.604824 5.577374 4.406076 5.887820 3.796957 47 H 2.671638 8.955058 7.753310 9.040004 8.118684 48 H 2.672689 8.057878 6.640607 8.249631 6.050716 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058457 4.609622 2.411440 0.000000 40 H 5.016276 6.225302 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217105 6.996835 4.581954 5.353541 4.200158 43 H 6.845619 5.663558 6.590822 8.268687 9.346258 44 H 7.142183 8.295277 3.774002 4.624581 6.596613 45 H 7.947781 6.665681 7.467785 9.247819 11.186743 46 H 5.509406 4.938317 4.305943 5.913602 9.449605 47 H 9.680456 8.464402 8.834296 10.687380 13.290140 48 H 7.817170 7.195450 6.406373 7.993921 11.885766 41 42 43 44 45 41 H 0.000000 42 H 6.137066 0.000000 43 H 10.426379 7.483064 0.000000 44 H 5.531119 4.165460 9.327004 0.000000 45 H 11.601972 9.282989 2.275966 10.376367 0.000000 46 H 8.397908 7.972722 4.767853 7.614224 4.292868 47 H 13.148665 11.233799 4.712736 11.635843 2.464322 48 H 10.445786 10.201544 6.321603 9.276717 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185286352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2293 2155. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000002997 -0.000001661 2 9 0.000000012 -0.000002307 -0.000001056 3 9 0.000000037 0.000001176 -0.000001166 4 8 0.000000022 0.000001399 0.000000510 5 7 -0.000000044 -0.000000920 0.000002513 6 7 0.000000193 -0.000000154 -0.000001169 7 7 -0.000000288 0.000000216 0.000003394 8 7 -0.000000339 -0.000001185 0.000004139 9 7 0.000000044 0.000002651 0.000001204 10 6 -0.000000120 0.000000016 -0.000000157 11 6 0.000000084 -0.000000395 -0.000001726 12 6 -0.000000176 -0.000001322 0.000001034 13 6 -0.000000032 0.000000284 -0.000000308 14 6 0.000000208 0.000001032 -0.000002780 15 6 -0.000000100 -0.000001102 -0.000001405 16 6 0.000000097 -0.000000851 -0.000000977 17 6 0.000000149 0.000001828 -0.000000068 18 6 0.000000172 -0.000001100 -0.000000848 19 6 0.000000160 -0.000000596 -0.000000997 20 6 0.000000082 0.000002147 -0.000000540 21 6 -0.000000247 -0.000002050 0.000002901 22 6 -0.000000031 -0.000002585 -0.000001301 23 6 0.000000029 0.000000876 -0.000000876 24 6 -0.000000057 -0.000000290 -0.000000529 25 6 -0.000000161 0.000000131 0.000004096 26 6 -0.000000096 -0.000001111 -0.000000539 27 6 0.000000046 0.000001219 0.000000203 28 6 0.000000147 -0.000000279 -0.000000236 29 6 0.000000014 0.000002033 0.000000474 30 6 0.000000011 0.000001207 0.000000440 31 6 -0.000000170 0.000001935 0.000000960 32 1 0.000000138 -0.000001352 -0.000002241 33 1 -0.000000144 -0.000001345 0.000001421 34 1 -0.000000027 -0.000002437 0.000000538 35 1 0.000000165 0.000001900 -0.000002295 36 1 0.000000221 0.000001448 -0.000002994 37 1 0.000000264 0.000000634 -0.000003912 38 1 -0.000000048 0.000001447 0.000001519 39 1 0.000000003 0.000002755 0.000000057 40 1 0.000000036 -0.000001559 -0.000001435 41 1 0.000000065 0.000003296 -0.000000388 42 1 -0.000000160 -0.000003002 0.000002389 43 1 -0.000000019 -0.000003558 -0.000001177 44 1 -0.000000302 0.000001016 0.000005128 45 1 0.000000027 -0.000002268 -0.000001004 46 1 0.000000020 0.000001856 0.000000120 47 1 -0.000000026 -0.000000934 -0.000000202 48 1 0.000000005 0.000003199 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000036 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 14 101 DE= 1.32D-11 DEPred=-6.85D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00247 0.00285 0.00386 0.00595 0.00714 Eigenvalues --- 0.00875 0.01096 0.01284 0.01467 0.01514 Eigenvalues --- 0.01732 0.01833 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02286 0.02316 0.02480 Eigenvalues --- 0.02510 0.02790 0.02821 0.03840 0.04057 Eigenvalues --- 0.04773 0.04908 0.05236 0.05545 0.05651 Eigenvalues --- 0.05716 0.05903 0.06095 0.06687 0.06890 Eigenvalues --- 0.07632 0.08230 0.08273 0.09281 0.12662 Eigenvalues --- 0.14646 0.15580 0.15930 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16015 Eigenvalues --- 0.16052 0.16093 0.16182 0.16423 0.17294 Eigenvalues --- 0.17723 0.19622 0.21158 0.22030 0.22280 Eigenvalues --- 0.22628 0.22983 0.23447 0.24060 0.24097 Eigenvalues --- 0.24427 0.24712 0.24936 0.25013 0.25228 Eigenvalues --- 0.25617 0.25896 0.26087 0.26578 0.27736 Eigenvalues --- 0.28611 0.28832 0.29390 0.30340 0.31634 Eigenvalues --- 0.32650 0.33462 0.34071 0.34381 0.34500 Eigenvalues --- 0.34572 0.34578 0.34738 0.34989 0.35249 Eigenvalues --- 0.35472 0.35486 0.35548 0.35596 0.35621 Eigenvalues --- 0.35704 0.35870 0.36023 0.36142 0.36319 Eigenvalues --- 0.37248 0.40165 0.41043 0.42285 0.42621 Eigenvalues --- 0.43047 0.44014 0.44841 0.45961 0.46578 Eigenvalues --- 0.46675 0.46767 0.47457 0.47549 0.47810 Eigenvalues --- 0.48092 0.49565 0.49955 0.50707 0.52667 Eigenvalues --- 0.52939 0.53859 0.55948 0.56983 0.62193 Eigenvalues --- 0.64751 0.68191 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.33871999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81315 0.18685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 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A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 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D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 -0.00000 0.00000 0.00000 -0.00171 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=-3.101219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571570 2.611219 2 9 0 -3.549523 -0.897120 1.751080 3 9 0 -6.947291 -0.978532 -1.464773 4 8 0 -0.786410 0.288434 -1.238365 5 7 0 -2.180523 2.002260 0.773478 6 7 0 1.563256 -1.046933 0.241370 7 7 0 -1.974240 2.736713 -0.338712 8 7 0 -3.798872 3.473454 0.762250 9 7 0 8.678224 0.816128 -1.719458 10 6 0 -1.504054 -0.188473 -0.127708 11 6 0 -0.870762 -1.550156 0.279586 12 6 0 -1.369834 0.828207 1.031395 13 6 0 -2.977507 -0.400399 -0.488770 14 6 0 -0.778385 -2.495466 -0.920787 15 6 0 0.492171 -1.365269 0.895447 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426573 -0.254430 -1.801821 18 6 0 2.659913 -0.941222 1.072562 19 6 0 -5.271456 -0.949378 0.170839 20 6 0 -4.760805 -0.446797 -2.148057 21 6 0 -3.278479 2.444677 1.407118 22 6 0 2.403262 -1.186811 2.393782 23 6 0 -5.659417 -0.790785 -1.151146 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968130 3.607884 -0.299693 26 6 0 5.148923 -0.668186 1.227450 27 6 0 4.018633 -0.123080 -0.836910 28 6 0 6.363547 -0.309372 0.665066 29 6 0 5.229480 0.236670 -1.409413 30 6 0 6.405821 0.145867 -0.657928 31 6 0 7.664670 0.517231 -1.246617 32 1 0 -1.528609 -1.982809 1.041210 33 1 0 -0.322143 1.130796 1.103924 34 1 0 -1.694223 0.405387 1.982309 35 1 0 -0.109019 -2.071967 -1.670121 36 1 0 -1.764321 -2.646636 -1.366318 37 1 0 -0.385593 -3.463922 -0.603894 38 1 0 -1.010271 1.228968 -1.350750 39 1 0 -2.700459 0.008084 -2.562258 40 1 0 -5.980414 -1.215602 0.944463 41 1 0 -5.107674 -0.334458 -3.168011 42 1 0 -3.645443 1.993850 2.318735 43 1 0 3.080925 -1.154944 3.233785 44 1 0 -3.090140 4.364758 -1.060835 45 1 0 5.128724 -1.036495 2.247618 46 1 0 3.098632 -0.057481 -1.406006 47 1 0 7.280454 -0.384543 1.238706 48 1 0 5.271308 0.588808 -2.434035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970453 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081193 4.857633 7 N 5.886852 4.478112 6.308906 2.866076 1.348681 8 N 7.036571 4.487971 5.890022 4.818895 2.187143 9 N 9.348775 12.825664 15.730302 9.491533 11.204197 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567247 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673038 19 C 6.521847 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603379 21 C 5.810730 3.370368 5.781549 4.225917 1.342661 22 C 1.716613 5.994384 10.117543 5.053993 5.814348 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625237 11.091285 5.126794 6.668632 25 C 7.005990 4.983849 6.182745 4.081637 2.085677 26 C 4.704224 8.717199 12.396079 6.497964 7.813971 27 C 4.970671 8.035784 11.017146 4.839313 6.748330 28 C 6.078994 9.989686 13.496755 7.423092 8.851922 29 C 6.288889 9.399208 12.237383 6.018544 7.924044 30 C 6.759237 10.295631 13.424637 7.217023 8.900585 31 C 8.193566 11.693789 14.689939 8.454180 10.159425 32 H 2.793053 2.401402 6.053977 3.302403 4.046906 33 H 3.272992 3.866166 7.412156 2.532082 2.078995 34 H 3.201770 2.278625 6.433688 3.348215 2.061011 35 H 4.394178 4.992189 6.928184 2.493344 5.182821 36 H 4.823985 3.995738 5.445682 3.096340 5.134607 37 H 3.898089 4.705830 7.069241 3.826668 5.915917 38 H 5.159408 4.537555 6.335161 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437261 42 H 5.662994 2.947735 5.835426 4.871907 2.129291 43 H 2.453564 6.799098 11.075771 6.086029 6.610892 44 H 7.964205 5.983750 6.602388 4.685628 3.126261 45 H 4.431681 8.693558 12.633897 6.992591 8.051845 46 H 4.896165 7.407439 10.088228 3.904012 6.071421 47 H 6.783164 10.854200 14.494494 8.465404 9.768487 48 H 7.114329 9.875740 12.356787 6.181893 8.235034 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911925 12.996084 0.000000 10 C 3.206487 2.970238 4.412248 10.354790 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569776 2.425880 3.601389 10.417812 1.547634 13 C 4.644312 3.297049 4.152883 11.783488 1.531778 14 C 2.988669 5.398572 6.898113 10.051467 2.545149 15 C 1.294750 4.942933 6.468697 8.866097 2.533102 16 C 5.509377 4.078719 4.235919 12.894632 2.562437 17 C 5.449870 3.632754 4.539845 12.152325 2.550115 18 C 1.380113 6.082292 7.829532 6.863216 4.398397 19 C 6.835772 4.971774 4.698906 14.187452 3.855052 20 C 6.786993 4.601457 4.976301 13.505043 3.841220 21 C 6.082162 2.198692 1.321003 12.465568 3.526720 22 C 2.314747 6.482522 7.927575 7.765672 4.756228 23 C 7.360143 5.165638 5.030551 14.438597 4.321718 24 C 2.458449 6.848655 8.758800 5.388413 5.515468 25 C 6.518706 1.322225 1.354964 12.060149 4.072521 26 C 3.738022 8.048953 9.870797 4.831503 6.806517 27 C 2.836383 6.658915 8.752472 4.834542 5.568421 28 C 4.875070 8.933359 10.844076 3.508624 7.908365 29 C 4.220654 7.700014 9.833822 3.510802 6.867605 30 C 5.067736 8.777232 10.827073 2.596134 7.934673 31 C 6.472091 9.932723 12.007814 1.157675 9.263664 32 H 3.327948 4.937273 5.916310 10.937769 2.141638 33 H 3.006864 2.718381 4.206238 9.438067 2.157383 34 H 3.968787 3.301610 3.915499 11.020864 2.200229 35 H 2.738795 5.326829 7.091061 9.249820 2.805835 36 H 4.026969 5.484569 6.791591 11.007370 2.764862 37 H 3.217813 6.406403 7.851371 10.085439 3.493748 38 H 3.786504 2.055907 4.156775 9.704294 1.936180 39 H 5.210821 3.594019 4.926222 11.438429 2.719753 40 H 7.578241 5.772067 5.174899 15.036624 4.716179 41 H 7.525477 5.220674 5.626732 13.909463 4.717079 42 H 6.379055 3.225955 2.153002 13.021782 3.915759 43 H 3.357013 7.311801 8.652293 7.729780 5.766779 44 H 7.255084 2.101720 2.149503 12.309385 4.911040 45 H 4.091174 8.448568 10.111773 5.636387 7.096130 46 H 2.459724 5.889030 8.046391 5.656262 4.778694 47 H 5.841215 9.893424 11.741491 3.485127 8.892305 48 H 4.856243 7.842312 10.040199 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798658 2.529242 3.432118 6.006215 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541433 7.011360 5.306237 3.583362 25 C 5.598204 3.471736 4.012751 6.513956 6.175297 26 C 6.157347 6.691175 8.309993 6.564058 4.720327 27 C 5.214335 5.781962 7.010284 5.352255 4.120683 28 C 7.350058 7.825181 9.412486 7.635518 5.970012 29 C 6.577113 7.061049 8.282999 6.617989 5.506422 30 C 7.530211 7.986251 9.400737 7.658887 6.298234 31 C 8.913864 9.322462 10.708515 8.970378 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941352 2.862580 3.749754 6.234459 5.516274 43 H 4.949678 5.347212 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035141 45 H 6.334890 6.869321 8.579243 6.860126 4.840876 46 H 4.563483 5.166483 6.154541 4.605482 3.714920 47 H 8.289806 8.737346 10.402412 8.606061 6.867345 48 H 7.047264 7.494751 8.532616 6.957116 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394968 4.195760 6.844029 4.125525 4.816345 22 C 6.639135 7.242886 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114463 25 C 4.527839 4.169416 7.365617 5.127899 4.803183 26 C 9.115114 9.104220 2.508727 10.477585 10.471188 27 C 8.082054 7.508622 2.482249 9.381049 8.882704 28 C 10.308607 10.096287 3.779179 11.663068 11.475354 29 C 9.404224 8.678850 3.761689 10.685203 10.040843 30 C 10.438477 9.906801 4.267105 11.757772 11.281191 31 C 11.791810 11.131909 5.705547 13.095933 12.495374 32 H 2.764046 3.830455 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631377 5.449172 5.724151 34 H 2.942715 4.213792 4.647525 4.232424 5.214410 35 H 4.574240 3.785096 4.058064 5.594649 4.950628 36 H 3.412980 2.945403 5.332018 4.188500 3.798596 37 H 4.592680 4.580768 4.295303 5.549307 5.534435 38 H 3.968442 2.870967 4.904326 5.021765 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325095 4.699112 7.065770 3.989984 5.210856 43 H 7.553114 8.277427 2.212197 8.898661 9.537213 44 H 5.402693 4.690325 8.109743 5.874964 5.208093 45 H 9.241009 9.497510 2.735848 10.605864 10.838473 46 H 7.309100 6.540165 2.667728 8.563894 7.903983 47 H 11.246882 11.131135 4.656919 12.609909 12.508635 48 H 9.742275 8.761501 4.632127 10.968193 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762541 8.816470 0.000000 24 C 7.899850 2.538231 9.763688 0.000000 25 C 2.088677 7.687377 5.226498 8.133904 0.000000 26 C 8.985727 3.027863 11.067654 1.400670 9.300725 27 C 8.054618 3.765411 9.706143 1.400365 7.938738 28 C 10.055052 4.409332 12.168896 2.421337 10.166408 29 C 9.230033 4.947535 10.940313 2.420661 8.932938 30 C 10.165363 5.206672 12.111587 2.792280 9.999243 31 C 11.424091 6.621078 13.388476 4.230740 11.113291 32 H 4.774784 4.233518 4.826067 5.696568 5.926727 33 H 3.249328 3.803008 6.104450 4.653478 3.886818 34 H 2.645641 4.415177 5.193471 5.933282 4.133565 35 H 6.317828 4.859050 5.719937 4.845699 6.504867 36 H 5.992169 5.799844 4.319983 6.366726 6.458008 37 H 6.879281 4.684977 5.937876 5.333976 7.534752 38 H 3.772075 5.613352 5.072849 5.600868 3.255330 39 H 4.693298 7.213742 3.374146 7.351668 4.260213 40 H 4.572980 8.508077 2.162195 9.974883 5.821323 41 H 5.656974 9.384786 2.140186 9.782837 5.324186 42 H 1.081181 6.834404 4.883683 8.236858 3.149607 43 H 7.532330 1.079745 9.785388 2.942394 8.471191 44 H 3.132568 8.540010 5.760986 8.749213 1.080316 45 H 9.138165 2.733514 11.313530 2.160887 9.675645 46 H 7.405538 4.024589 8.792389 2.144887 7.173871 47 H 10.932698 5.075907 13.164979 3.406416 11.105837 48 H 9.554976 5.889510 11.091881 3.405840 9.030979 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144739 8.076385 7.523524 8.388892 33 H 5.760569 4.917457 6.853111 6.159289 7.024223 34 H 6.967855 6.392495 8.195954 7.711673 8.523433 35 H 6.165426 4.640033 7.103094 5.822143 6.956038 36 H 7.644268 6.331758 8.697790 7.564956 8.663204 37 H 6.465356 5.532877 7.557270 6.772908 7.691345 38 H 6.941324 5.232776 7.797640 6.318433 7.526721 39 H 8.742541 6.938316 9.626661 8.016560 9.304289 40 H 11.146384 10.215079 12.380334 11.546062 12.563442 41 H 11.163747 9.421688 12.094710 10.501220 11.793719 42 H 9.253011 8.554388 10.402852 9.785246 10.644410 43 H 2.922144 4.302860 4.253106 5.302091 5.281332 44 H 9.922144 8.409845 10.686367 9.294015 10.398782 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348095 3.339765 0.000000 34 H 9.900876 2.572270 1.783362 0.000000 35 H 8.204483 3.061781 4.242457 4.689392 0.000000 36 H 9.946369 2.508469 4.738245 4.531342 1.778360 37 H 9.003855 2.491295 4.902255 4.834513 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280405 4.511958 4.671558 3.440651 40 H 13.928096 4.518466 6.127564 4.698528 6.484034 41 H 12.944107 5.765788 6.580100 6.222927 5.499924 42 H 11.950347 4.682614 3.642108 2.538436 6.704337 43 H 6.624265 5.171127 4.619717 5.177148 5.921569 44 H 11.423832 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831619 5.976382 6.978683 6.622298 46 H 4.604824 5.577375 4.406070 5.887816 3.796963 47 H 2.671638 8.955057 7.753315 9.040008 8.118681 48 H 2.672688 8.057879 6.640603 8.249628 6.050720 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016275 6.225302 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217102 6.996833 4.581953 5.353537 4.200155 43 H 6.845619 5.663560 6.590819 8.268685 9.346258 44 H 7.142183 8.295277 3.774001 4.624580 6.596615 45 H 7.947777 6.665674 7.467787 9.247819 11.186744 46 H 5.509411 4.938324 4.305936 5.913600 9.449604 47 H 9.680452 8.464397 8.834298 10.687380 13.290141 48 H 7.817173 7.195455 6.406368 7.993920 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137062 0.000000 43 H 10.426378 7.483064 0.000000 44 H 5.531118 4.165461 9.327000 0.000000 45 H 11.601972 9.282998 2.275969 10.376374 0.000000 46 H 8.397907 7.972716 4.767851 7.614213 4.292868 47 H 13.148665 11.233807 4.712738 11.635849 2.464323 48 H 10.445785 10.201540 6.321601 9.276708 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186543746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2765 1497. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000132 -0.000003053 -0.000001711 2 9 -0.000000002 -0.000002307 -0.000001067 3 9 0.000000013 0.000001171 -0.000001177 4 8 -0.000000027 0.000001414 0.000000437 5 7 -0.000000173 -0.000001017 0.000002353 6 7 0.000000191 -0.000000116 -0.000001134 7 7 -0.000000289 0.000000078 0.000003390 8 7 -0.000000349 -0.000001099 0.000004146 9 7 0.000000046 0.000002646 0.000001210 10 6 -0.000000119 0.000000020 -0.000000092 11 6 0.000000058 -0.000000384 -0.000001713 12 6 -0.000000156 -0.000001281 0.000001047 13 6 -0.000000084 0.000000271 -0.000000361 14 6 0.000000186 0.000000998 -0.000002796 15 6 -0.000000113 -0.000001078 -0.000001368 16 6 0.000000149 -0.000000810 -0.000000965 17 6 0.000000207 0.000001818 -0.000000026 18 6 0.000000177 -0.000001059 -0.000000787 19 6 0.000000169 -0.000000597 -0.000000987 20 6 0.000000089 0.000002149 -0.000000580 21 6 -0.000000057 -0.000002001 0.000002924 22 6 0.000000010 -0.000002629 -0.000001314 23 6 0.000000042 0.000000880 -0.000000832 24 6 -0.000000078 -0.000000295 -0.000000537 25 6 -0.000000188 0.000000134 0.000004193 26 6 -0.000000042 -0.000001035 -0.000000531 27 6 0.000000071 0.000001181 0.000000109 28 6 0.000000083 -0.000000196 -0.000000256 29 6 0.000000107 0.000001942 0.000000543 30 6 0.000000094 0.000001250 0.000000355 31 6 -0.000000327 0.000001897 0.000001019 32 1 0.000000153 -0.000001351 -0.000002237 33 1 -0.000000135 -0.000001346 0.000001435 34 1 -0.000000044 -0.000002430 0.000000531 35 1 0.000000177 0.000001911 -0.000002297 36 1 0.000000227 0.000001446 -0.000002993 37 1 0.000000262 0.000000640 -0.000003917 38 1 -0.000000050 0.000001451 0.000001515 39 1 0.000000013 0.000002763 0.000000051 40 1 0.000000040 -0.000001558 -0.000001429 41 1 0.000000055 0.000003296 -0.000000401 42 1 -0.000000189 -0.000002973 0.000002395 43 1 -0.000000009 -0.000003577 -0.000001187 44 1 -0.000000319 0.000001004 0.000005136 45 1 0.000000020 -0.000002223 -0.000000960 46 1 0.000000034 0.000001800 0.000000101 47 1 -0.000000046 -0.000000890 -0.000000166 48 1 -0.000000010 0.000003143 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001473 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 0.000000081 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 14 102 DE= -7.28D-12 DEPred=-3.10D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00105 0.00309 0.00415 0.00629 0.00737 Eigenvalues --- 0.00905 0.01096 0.01332 0.01469 0.01518 Eigenvalues --- 0.01754 0.01839 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02293 0.02317 0.02490 Eigenvalues --- 0.02513 0.02787 0.02844 0.03855 0.04074 Eigenvalues --- 0.04770 0.04908 0.05233 0.05548 0.05651 Eigenvalues --- 0.05722 0.05904 0.06137 0.06841 0.07029 Eigenvalues --- 0.07632 0.08279 0.08332 0.09294 0.12677 Eigenvalues --- 0.14660 0.15640 0.15934 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16011 0.16012 0.16016 Eigenvalues --- 0.16056 0.16103 0.16196 0.16484 0.17361 Eigenvalues --- 0.17694 0.19638 0.21180 0.22033 0.22299 Eigenvalues --- 0.22639 0.23108 0.23481 0.24060 0.24115 Eigenvalues --- 0.24411 0.24685 0.24938 0.25009 0.25227 Eigenvalues --- 0.25661 0.25928 0.26101 0.26624 0.27793 Eigenvalues --- 0.28703 0.28976 0.29415 0.30524 0.31641 Eigenvalues --- 0.32700 0.33532 0.34096 0.34410 0.34501 Eigenvalues --- 0.34573 0.34583 0.34734 0.34996 0.35270 Eigenvalues --- 0.35473 0.35488 0.35550 0.35607 0.35620 Eigenvalues --- 0.35706 0.35893 0.36029 0.36182 0.36329 Eigenvalues --- 0.37523 0.40191 0.41082 0.42276 0.42642 Eigenvalues --- 0.43072 0.44087 0.44942 0.45970 0.46668 Eigenvalues --- 0.46814 0.46858 0.47508 0.47568 0.47830 Eigenvalues --- 0.48115 0.49647 0.50438 0.51494 0.52810 Eigenvalues --- 0.53289 0.53863 0.56255 0.57152 0.62328 Eigenvalues --- 0.64794 0.69495 1.30290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.24986403D-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: 0.23123 0.76877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.233507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571574 2.611217 2 9 0 -3.549522 -0.897121 1.751080 3 9 0 -6.947293 -0.978531 -1.464771 4 8 0 -0.786411 0.288434 -1.238367 5 7 0 -2.180522 2.002259 0.773478 6 7 0 1.563255 -1.046933 0.241369 7 7 0 -1.974240 2.736713 -0.338712 8 7 0 -3.798869 3.473457 0.762253 9 7 0 8.678224 0.816130 -1.719456 10 6 0 -1.504054 -0.188474 -0.127709 11 6 0 -0.870762 -1.550157 0.279584 12 6 0 -1.369833 0.828206 1.031393 13 6 0 -2.977507 -0.400399 -0.488771 14 6 0 -0.778386 -2.495466 -0.920790 15 6 0 0.492171 -1.365270 0.895445 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426575 -0.254430 -1.801821 18 6 0 2.659912 -0.941223 1.072562 19 6 0 -5.271456 -0.949378 0.170840 20 6 0 -4.760807 -0.446797 -2.148056 21 6 0 -3.278475 2.444678 1.407120 22 6 0 2.403262 -1.186815 2.393781 23 6 0 -5.659418 -0.790784 -1.151145 24 6 0 3.963369 -0.574835 0.487433 25 6 0 -2.968129 3.607885 -0.299691 26 6 0 5.148921 -0.668179 1.227453 27 6 0 4.018634 -0.123086 -0.836912 28 6 0 6.363545 -0.309365 0.665069 29 6 0 5.229481 0.236664 -1.409414 30 6 0 6.405821 0.145868 -0.657926 31 6 0 7.664670 0.517232 -1.246616 32 1 0 -1.528609 -1.982810 1.041207 33 1 0 -0.322142 1.130794 1.103923 34 1 0 -1.694221 0.405386 1.982308 35 1 0 -0.109019 -2.071967 -1.670124 36 1 0 -1.764321 -2.646636 -1.366321 37 1 0 -0.385593 -3.463923 -0.603897 38 1 0 -1.010272 1.228968 -1.350751 39 1 0 -2.700461 0.008084 -2.562259 40 1 0 -5.980414 -1.215602 0.944465 41 1 0 -5.107677 -0.334458 -3.168010 42 1 0 -3.645439 1.993852 2.318738 43 1 0 3.080924 -1.154949 3.233785 44 1 0 -3.090139 4.364760 -1.060833 45 1 0 5.128722 -1.036483 2.247623 46 1 0 3.098633 -0.057492 -1.406010 47 1 0 7.280451 -0.384530 1.238712 48 1 0 5.271310 0.588797 -2.434038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970454 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333120 8.680151 3.081194 4.857631 7 N 5.886853 4.478112 6.308906 2.866075 1.348681 8 N 7.036571 4.487973 5.890025 4.818896 2.187143 9 N 9.348776 12.825663 15.730303 9.491534 11.204195 10 C 3.804043 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567247 2.871540 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168068 6.375925 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300979 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246552 9.936691 4.327770 5.673036 19 C 6.521846 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603380 21 C 5.810730 3.370370 5.781551 4.225918 1.342661 22 C 1.716613 5.994383 10.117542 5.053995 5.814348 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625235 11.091285 5.126795 6.668631 25 C 7.005991 4.983850 6.182747 4.081637 2.085677 26 C 4.704224 8.717197 12.396079 6.497964 7.813966 27 C 4.970671 8.035784 11.017147 4.839315 6.748332 28 C 6.078994 9.989684 13.496755 7.423093 8.851917 29 C 6.288889 9.399207 12.237385 6.018546 7.924045 30 C 6.759237 10.295630 13.424638 7.217024 8.900583 31 C 8.193566 11.693788 14.689940 8.454181 10.159423 32 H 2.793052 2.401402 6.053976 3.302403 4.046906 33 H 3.272994 3.866166 7.412156 2.532082 2.078995 34 H 3.201770 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992190 6.928186 2.493344 5.182821 36 H 4.823984 3.995740 5.445683 3.096339 5.134607 37 H 3.898088 4.705830 7.069242 3.826667 5.915917 38 H 5.159409 4.537555 6.335161 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920996 40 H 6.937538 2.580947 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773349 5.437261 42 H 5.662994 2.947738 5.835429 4.871908 2.129291 43 H 2.453564 6.799096 11.075770 6.086031 6.610892 44 H 7.964206 5.983751 6.602390 4.685629 3.126261 45 H 4.431681 8.693555 12.633897 6.992591 8.051838 46 H 4.896165 7.407440 10.088230 3.904015 6.071427 47 H 6.783164 10.854197 14.494494 8.465404 9.768481 48 H 7.114329 9.875740 12.356789 6.181895 8.235037 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911924 12.996081 0.000000 10 C 3.206487 2.970238 4.412249 10.354790 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569775 2.425880 3.601389 10.417810 1.547634 13 C 4.644312 3.297049 4.152885 11.783488 1.531778 14 C 2.988669 5.398571 6.898115 10.051467 2.545149 15 C 1.294750 4.942934 6.468697 8.866097 2.533103 16 C 5.509377 4.078719 4.235921 12.894632 2.562437 17 C 5.449871 3.632754 4.539848 12.152326 2.550115 18 C 1.380113 6.082292 7.829530 6.863216 4.398397 19 C 6.835772 4.971774 4.698909 14.187452 3.855052 20 C 6.786994 4.601457 4.976304 13.505045 3.841220 21 C 6.082161 2.198691 1.321003 12.465565 3.526721 22 C 2.314747 6.482523 7.927574 7.765672 4.756229 23 C 7.360144 5.165638 5.030555 14.438598 4.321718 24 C 2.458449 6.848654 8.758797 5.388413 5.515468 25 C 6.518705 1.322225 1.354964 12.060147 4.072522 26 C 3.738023 8.048949 9.870790 4.831503 6.806516 27 C 2.836382 6.658918 8.752474 4.834542 5.568422 28 C 4.875070 8.933355 10.844070 3.508624 7.908364 29 C 4.220654 7.700016 9.833823 3.510802 6.867605 30 C 5.067735 8.777232 10.827070 2.596134 7.934673 31 C 6.472091 9.932722 12.007811 1.157675 9.263664 32 H 3.327948 4.937273 5.916312 10.937768 2.141638 33 H 3.006862 2.718381 4.206238 9.438065 2.157383 34 H 3.968785 3.301610 3.915499 11.020862 2.200229 35 H 2.738795 5.326829 7.091063 9.249820 2.805835 36 H 4.026969 5.484568 6.791594 11.007370 2.764861 37 H 3.217814 6.406403 7.851372 10.085440 3.493748 38 H 3.786504 2.055906 4.156776 9.704294 1.936180 39 H 5.210822 3.594019 4.926224 11.438432 2.719753 40 H 7.578241 5.772067 5.174902 15.036624 4.716179 41 H 7.525479 5.220674 5.626736 13.909465 4.717079 42 H 6.379054 3.225955 2.153002 13.021778 3.915760 43 H 3.357013 7.311802 8.652293 7.729781 5.766779 44 H 7.255083 2.101720 2.149503 12.309384 4.911041 45 H 4.091175 8.448562 10.111763 5.636387 7.096128 46 H 2.459723 5.889037 8.046397 5.656262 4.778696 47 H 5.841215 9.893419 11.741482 3.485127 8.892304 48 H 4.856242 7.842317 10.040203 3.488462 7.199226 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401298 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798659 2.529242 3.432120 6.006216 5.384728 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789943 5.175276 6.508503 24 C 4.935917 5.541432 7.011360 5.306237 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175297 26 C 6.157347 6.691171 8.309992 6.564061 4.720327 27 C 5.214334 5.781963 7.010285 5.352253 4.120682 28 C 7.350059 7.825177 9.412486 7.635520 5.970012 29 C 6.577113 7.061049 8.283000 6.617987 5.506422 30 C 7.530211 7.986249 9.400737 7.658887 6.298234 31 C 8.913864 9.322461 10.708516 8.970379 7.718612 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016091 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756334 3.746039 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163577 5.044022 3.425809 5.672594 6.474500 41 H 5.596005 5.740927 3.423492 5.335046 6.995180 42 H 4.941354 2.862580 3.749756 6.234461 5.516274 43 H 4.949678 5.347212 7.150619 5.826812 3.494812 44 H 6.458219 4.454669 4.800696 7.240615 7.035142 45 H 6.334891 6.869316 8.579242 6.860130 4.840877 46 H 4.563482 5.166487 6.154543 4.605478 3.714919 47 H 8.289806 8.737341 10.402411 8.606064 6.867345 48 H 7.047263 7.494753 8.532618 6.957113 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766025 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394970 4.195762 6.844027 4.125527 4.816348 22 C 6.639134 7.242887 1.368139 7.993693 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743037 1.474997 9.247838 9.114464 25 C 4.527840 4.169418 7.365616 5.127900 4.803185 26 C 9.115112 9.104220 2.508727 10.477584 10.471188 27 C 8.082054 7.508624 2.482249 9.381050 8.882706 28 C 10.308606 10.096287 3.779179 11.663067 11.475355 29 C 9.404225 8.678851 3.761689 10.685204 10.040845 30 C 10.438477 9.906802 4.267105 11.757772 11.281193 31 C 11.791810 11.131910 5.705547 13.095933 12.495376 32 H 2.764045 3.830455 4.316202 3.979249 4.793521 33 H 4.121998 4.472102 3.631375 5.449171 5.724151 34 H 2.942714 4.213792 4.647523 4.232424 5.214410 35 H 4.574241 3.785098 4.058064 5.594650 4.950630 36 H 3.412981 2.945403 5.332018 4.188502 3.798596 37 H 4.592680 4.580768 4.295303 5.549307 5.534435 38 H 3.968442 2.870968 4.904327 5.021765 4.184543 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325098 4.699114 7.065767 3.989987 5.210859 43 H 7.553113 8.277428 2.212197 8.898660 9.537213 44 H 5.402694 4.690327 8.109742 5.874966 5.208095 45 H 9.241007 9.497511 2.735848 10.605862 10.838473 46 H 7.309101 6.540168 2.667728 8.563896 7.903986 47 H 11.246880 11.131135 4.656919 12.609908 12.508636 48 H 9.742276 8.761503 4.632127 10.968194 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762544 8.816470 0.000000 24 C 7.899848 2.538231 9.763688 0.000000 25 C 2.088677 7.687377 5.226500 8.133903 0.000000 26 C 8.985720 3.027862 11.067653 1.400670 9.300720 27 C 8.054620 3.765411 9.706145 1.400365 7.938740 28 C 10.055046 4.409332 12.168896 2.421337 10.166403 29 C 9.230033 4.947535 10.940314 2.420661 8.932940 30 C 10.165360 5.206672 12.111588 2.792280 9.999241 31 C 11.424088 6.621078 13.388477 4.230740 11.113289 32 H 4.774785 4.233518 4.826066 5.696568 5.926727 33 H 3.249327 3.803008 6.104450 4.653476 3.886818 34 H 2.645641 4.415176 5.193470 5.933280 4.133565 35 H 6.317829 4.859050 5.719939 4.845699 6.504868 36 H 5.992171 5.799844 4.319985 6.366726 6.458009 37 H 6.879282 4.684976 5.937876 5.333976 7.534752 38 H 3.772075 5.613353 5.072849 5.600869 3.255330 39 H 4.693299 7.213743 3.374146 7.351670 4.260214 40 H 4.572982 8.508076 2.162195 9.974882 5.821324 41 H 5.656977 9.384787 2.140186 9.782838 5.324188 42 H 1.081181 6.834402 4.883686 8.236855 3.149607 43 H 7.532329 1.079745 9.785387 2.942395 8.471191 44 H 3.132568 8.540011 5.760988 8.749212 1.080316 45 H 9.138156 2.733513 11.313529 2.160887 9.675637 46 H 7.405543 4.024589 8.792391 2.144887 7.173878 47 H 10.932690 5.075906 13.164979 3.406416 11.105829 48 H 9.554979 5.889511 11.091883 3.405840 9.030984 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144739 8.076386 7.523523 8.388892 33 H 5.760564 4.917458 6.853106 6.159290 7.024220 34 H 6.967851 6.392495 8.195949 7.711673 8.523431 35 H 6.165428 4.640031 7.103096 5.822141 6.956038 36 H 7.644270 6.331756 8.697792 7.564955 8.663204 37 H 6.465360 5.532874 7.557273 6.772906 7.691346 38 H 6.941323 5.232779 7.797639 6.318435 7.526722 39 H 8.742542 6.938318 9.626662 8.016563 9.304291 40 H 11.146383 10.215079 12.380333 11.546063 12.563441 41 H 11.163748 9.421690 12.094712 10.501223 11.793721 42 H 9.253004 8.554388 10.402845 9.785246 10.644407 43 H 2.922143 4.302861 4.253106 5.302092 5.281333 44 H 9.922139 8.409849 10.686362 9.294018 10.398781 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348093 3.339765 0.000000 34 H 9.900874 2.572271 1.783362 0.000000 35 H 8.204483 3.061781 4.242456 4.689392 0.000000 36 H 9.946369 2.508469 4.738245 4.531343 1.778360 37 H 9.003855 2.491295 4.902254 4.834513 1.775070 38 H 8.704713 4.038027 2.551193 3.500765 3.436630 39 H 10.460692 4.280405 4.511958 4.671558 3.440652 40 H 13.928096 4.518465 6.127564 4.698528 6.484035 41 H 12.944110 5.765787 6.580100 6.222927 5.499926 42 H 11.950343 4.682616 3.642107 2.538436 6.704339 43 H 6.624266 5.171127 4.619718 5.177147 5.921568 44 H 11.423830 6.866483 4.775616 5.185165 7.119674 45 H 4.588547 6.831620 5.976375 6.978677 6.622302 46 H 4.604824 5.577374 4.406074 5.887819 3.796958 47 H 2.671638 8.955058 7.753309 9.040003 8.118684 48 H 2.672688 8.057878 6.640605 8.249629 6.050716 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747153 2.505785 4.295408 42 H 6.217105 6.996834 4.581954 5.353539 4.200158 43 H 6.845619 5.663559 6.590821 8.268687 9.346256 44 H 7.142184 8.295278 3.774002 4.624581 6.596616 45 H 7.947781 6.665680 7.467785 9.247820 11.186742 46 H 5.509407 4.938318 4.305942 5.913603 9.449605 47 H 9.680455 8.464402 8.834296 10.687382 13.290139 48 H 7.817170 7.195450 6.406372 7.993923 11.885766 41 42 43 44 45 41 H 0.000000 42 H 6.137065 0.000000 43 H 10.426379 7.483062 0.000000 44 H 5.531121 4.165460 9.327001 0.000000 45 H 11.601973 9.282989 2.275966 10.376367 0.000000 46 H 8.397909 7.972720 4.767853 7.614221 4.292868 47 H 13.148666 11.233799 4.712737 11.635841 2.464322 48 H 10.445788 10.201542 6.321602 9.276714 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186024884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000109 -0.000003022 -0.000001658 2 9 0.000000030 -0.000002325 -0.000000961 3 9 0.000000130 0.000001184 -0.000001141 4 8 -0.000000006 0.000001368 0.000000463 5 7 -0.000000124 -0.000001005 0.000002449 6 7 0.000000046 -0.000000221 -0.000001119 7 7 -0.000000195 0.000000283 0.000003233 8 7 -0.000000307 -0.000001274 0.000004130 9 7 -0.000000037 0.000002628 0.000001239 10 6 0.000000005 0.000000031 -0.000000185 11 6 0.000000127 -0.000000443 -0.000001705 12 6 -0.000000151 -0.000001356 0.000001028 13 6 0.000000110 0.000000351 -0.000000362 14 6 0.000000214 0.000001026 -0.000002791 15 6 0.000000050 -0.000000992 -0.000001487 16 6 -0.000000001 -0.000000863 -0.000000830 17 6 0.000000019 0.000001827 -0.000000258 18 6 0.000000066 -0.000001082 -0.000000933 19 6 0.000000055 -0.000000608 -0.000001072 20 6 0.000000071 0.000002132 -0.000000474 21 6 -0.000000340 -0.000001876 0.000002958 22 6 -0.000000002 -0.000002604 -0.000001197 23 6 0.000000043 0.000000897 -0.000000952 24 6 0.000000042 -0.000000300 -0.000000462 25 6 -0.000000179 0.000000099 0.000004218 26 6 -0.000000066 -0.000001117 -0.000000543 27 6 -0.000000016 0.000001239 0.000000147 28 6 0.000000036 -0.000000369 -0.000000024 29 6 -0.000000108 0.000002046 0.000000407 30 6 -0.000000074 0.000001190 0.000000468 31 6 0.000000179 0.000002036 0.000000795 32 1 0.000000105 -0.000001364 -0.000002214 33 1 -0.000000097 -0.000001335 0.000001421 34 1 -0.000000067 -0.000002457 0.000000592 35 1 0.000000163 0.000001907 -0.000002283 36 1 0.000000199 0.000001443 -0.000003002 37 1 0.000000253 0.000000658 -0.000003913 38 1 -0.000000074 0.000001471 0.000001537 39 1 0.000000032 0.000002765 0.000000070 40 1 0.000000054 -0.000001558 -0.000001423 41 1 0.000000085 0.000003293 -0.000000345 42 1 -0.000000171 -0.000003001 0.000002382 43 1 0.000000007 -0.000003561 -0.000001155 44 1 -0.000000299 0.000000980 0.000005150 45 1 0.000000030 -0.000002260 -0.000001019 46 1 0.000000015 0.000001853 0.000000115 47 1 0.000000022 -0.000000932 -0.000000196 48 1 0.000000018 0.000003215 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005150 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000028 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 14 103 DE= 3.18D-11 DEPred=-9.23D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 1 Eigenvalues --- 0.00251 0.00285 0.00386 0.00598 0.00706 Eigenvalues --- 0.00877 0.01094 0.01272 0.01468 0.01514 Eigenvalues --- 0.01732 0.01832 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02261 Eigenvalues --- 0.02273 0.02281 0.02285 0.02317 0.02481 Eigenvalues --- 0.02510 0.02777 0.02827 0.03832 0.04059 Eigenvalues --- 0.04780 0.04908 0.05234 0.05544 0.05651 Eigenvalues --- 0.05722 0.05905 0.06141 0.06697 0.06912 Eigenvalues --- 0.07629 0.08255 0.08300 0.09286 0.12665 Eigenvalues --- 0.14645 0.15585 0.15931 0.15995 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16015 Eigenvalues --- 0.16056 0.16097 0.16181 0.16434 0.17309 Eigenvalues --- 0.17712 0.19555 0.21165 0.22031 0.22282 Eigenvalues --- 0.22629 0.23005 0.23453 0.24062 0.24108 Eigenvalues --- 0.24426 0.24703 0.24939 0.25013 0.25220 Eigenvalues --- 0.25636 0.25893 0.26086 0.26584 0.27766 Eigenvalues --- 0.28610 0.28891 0.29393 0.30315 0.31635 Eigenvalues --- 0.32684 0.33496 0.34079 0.34421 0.34502 Eigenvalues --- 0.34564 0.34578 0.34751 0.35013 0.35267 Eigenvalues --- 0.35473 0.35488 0.35542 0.35587 0.35625 Eigenvalues --- 0.35705 0.35876 0.36036 0.36155 0.36332 Eigenvalues --- 0.37440 0.40136 0.41081 0.42284 0.42622 Eigenvalues --- 0.43052 0.44049 0.44785 0.45955 0.46664 Eigenvalues --- 0.46732 0.46782 0.47490 0.47558 0.47817 Eigenvalues --- 0.48097 0.49634 0.50069 0.50946 0.52697 Eigenvalues --- 0.52932 0.53857 0.56054 0.57027 0.62272 Eigenvalues --- 0.64770 0.68446 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.14509650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51231076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00000 -0.00000 1.05276 D12 3.12416 -0.00000 0.00000 -0.00000 -0.00000 3.12415 D13 1.96263 -0.00000 0.00000 -0.00001 -0.00001 1.96261 D14 -2.24569 -0.00000 0.00000 -0.00001 -0.00001 -2.24571 D15 -0.17431 -0.00000 0.00000 -0.00001 -0.00001 -0.17432 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12804 0.00000 0.00000 0.00001 0.00001 0.12805 D20 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18434 -0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 -0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D59 1.03373 -0.00000 0.00000 0.00000 0.00000 1.03373 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 0.00000 0.00000 -0.00000 -0.00000 1.86273 D64 -1.27691 0.00000 0.00000 -0.00000 -0.00000 -1.27691 D65 -2.26087 0.00000 0.00000 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3.13376 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95272 0.00000 0.00000 0.00002 0.00002 -2.95270 D90 0.18923 0.00000 0.00000 0.00002 0.00002 0.18925 D91 0.19864 0.00000 0.00000 0.00003 0.00003 0.19866 D92 -2.94260 0.00000 0.00000 0.00003 0.00003 -2.94257 D93 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 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=-5.273034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571562 2.611223 2 9 0 -3.549525 -0.897119 1.751081 3 9 0 -6.947289 -0.978533 -1.464775 4 8 0 -0.786409 0.288434 -1.238362 5 7 0 -2.180524 2.002262 0.773478 6 7 0 1.563257 -1.046933 0.241372 7 7 0 -1.974239 2.736715 -0.338711 8 7 0 -3.798883 3.473446 0.762237 9 7 0 8.678225 0.816125 -1.719461 10 6 0 -1.504053 -0.188472 -0.127705 11 6 0 -0.870761 -1.550154 0.279590 12 6 0 -1.369835 0.828209 1.031396 13 6 0 -2.977506 -0.400399 -0.488769 14 6 0 -0.778385 -2.495466 -0.920781 15 6 0 0.492172 -1.365266 0.895450 16 6 0 -3.933657 -0.749683 0.462338 17 6 0 -3.426571 -0.254431 -1.801820 18 6 0 2.659914 -0.941220 1.072563 19 6 0 -5.271456 -0.949378 0.170838 20 6 0 -4.760803 -0.446798 -2.148057 21 6 0 -3.278487 2.444672 1.407110 22 6 0 2.403264 -1.186805 2.393784 23 6 0 -5.659415 -0.790786 -1.151147 24 6 0 3.963371 -0.574835 0.487433 25 6 0 -2.968134 3.607880 -0.299700 26 6 0 5.148927 -0.668204 1.227443 27 6 0 4.018631 -0.123063 -0.836905 28 6 0 6.363550 -0.309392 0.665059 29 6 0 5.229478 0.236686 -1.409408 30 6 0 6.405822 0.145865 -0.657929 31 6 0 7.664671 0.517228 -1.246620 32 1 0 -1.528608 -1.982806 1.041215 33 1 0 -0.322144 1.130799 1.103926 34 1 0 -1.694224 0.405390 1.982312 35 1 0 -0.109019 -2.071968 -1.670116 36 1 0 -1.764321 -2.646637 -1.366312 37 1 0 -0.385593 -3.463922 -0.603887 38 1 0 -1.010269 1.228969 -1.350747 39 1 0 -2.700456 0.008083 -2.562257 40 1 0 -5.980415 -1.215602 0.944462 41 1 0 -5.107671 -0.334460 -3.168012 42 1 0 -3.645455 1.993844 2.318725 43 1 0 3.080928 -1.154934 3.233787 44 1 0 -3.090143 4.364754 -1.060843 45 1 0 5.128730 -1.036529 2.247606 46 1 0 3.098628 -0.057451 -1.405996 47 1 0 7.280460 -0.384576 1.238693 48 1 0 5.271304 0.588838 -2.434026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541215 4.239943 6.293879 0.000000 5 N 4.970452 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333123 8.680150 3.081192 4.857635 7 N 5.886850 4.478114 6.308908 2.866076 1.348681 8 N 7.036572 4.487965 5.890006 4.818890 2.187143 9 N 9.348775 12.825667 15.730300 9.491533 11.204200 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983476 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168066 6.375923 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612654 3.610177 2.753661 3.643824 18 C 2.536444 6.246556 9.936691 4.327767 5.673040 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810731 3.370362 5.781537 4.225913 1.342661 22 C 1.716613 5.994387 10.117544 5.053991 5.814349 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625239 11.091285 5.126793 6.668635 25 C 7.005989 4.983847 6.182739 4.081634 2.085677 26 C 4.704224 8.717204 12.396079 6.497966 7.813983 27 C 4.970670 8.035783 11.017144 4.839308 6.748323 28 C 6.078994 9.989691 13.496755 7.423094 8.851933 29 C 6.288888 9.399207 12.237381 6.018541 7.924039 30 C 6.759237 10.295633 13.424636 7.217022 8.900589 31 C 8.193566 11.693792 14.689938 8.454180 10.159429 32 H 2.793053 2.401402 6.053979 3.302403 4.046906 33 H 3.272991 3.866167 7.412156 2.532081 2.078995 34 H 3.201770 2.278627 6.433689 3.348216 2.061011 35 H 4.394178 4.992188 6.928182 2.493345 5.182821 36 H 4.823986 3.995736 5.445680 3.096341 5.134607 37 H 3.898090 4.705828 7.069240 3.826668 5.915917 38 H 5.159405 4.537555 6.335162 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662997 2.947726 5.835410 4.871903 2.129291 43 H 2.453564 6.799102 11.075772 6.086026 6.610891 44 H 7.964204 5.983749 6.602382 4.685625 3.126261 45 H 4.431681 8.693565 12.633898 6.992593 8.051863 46 H 4.896163 7.407436 10.088225 3.904004 6.071406 47 H 6.783164 10.854207 14.494494 8.465407 9.768503 48 H 7.114328 9.875739 12.356785 6.181888 8.235023 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611743 10.911926 12.996092 0.000000 10 C 3.206488 2.970239 4.412243 10.354791 0.000000 11 C 2.485787 4.469587 5.834673 10.038855 1.555997 12 C 3.569779 2.425880 3.601388 10.417816 1.547634 13 C 4.644312 3.297051 4.152873 11.783488 1.531777 14 C 2.988668 5.398573 6.898106 10.051468 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078722 4.235909 12.894634 2.562437 17 C 5.449869 3.632756 4.539832 12.152324 2.550115 18 C 1.380113 6.082292 7.829536 6.863216 4.398397 19 C 6.835772 4.971777 4.698893 14.187453 3.855052 20 C 6.786992 4.601460 4.976286 13.505041 3.841220 21 C 6.082165 2.198692 1.321003 12.465576 3.526716 22 C 2.314747 6.482520 7.927579 7.765671 4.756228 23 C 7.360143 5.165641 5.030536 14.438596 4.321718 24 C 2.458449 6.848656 8.758806 5.388414 5.515469 25 C 6.518707 1.322225 1.354964 12.060153 4.072518 26 C 3.738021 8.048963 9.870815 4.831504 6.806520 27 C 2.836385 6.658905 8.752466 4.834542 5.568419 28 C 4.875069 8.933367 10.844093 3.508624 7.908368 29 C 4.220656 7.700005 9.833818 3.510803 6.867603 30 C 5.067736 8.777233 10.827080 2.596135 7.934673 31 C 6.472092 9.932724 12.007823 1.157675 9.263665 32 H 3.327948 4.937273 5.916305 10.937769 2.141638 33 H 3.006867 2.718379 4.206240 9.438071 2.157383 34 H 3.968790 3.301610 3.915500 11.020867 2.200229 35 H 2.738794 5.326830 7.091055 9.249820 2.805835 36 H 4.026968 5.484570 6.791582 11.007370 2.764861 37 H 3.217812 6.406404 7.851364 10.085440 3.493748 38 H 3.786503 2.055907 4.156772 9.704293 1.936180 39 H 5.210819 3.594020 4.926210 11.438427 2.719753 40 H 7.578243 5.772070 5.174887 15.036626 4.716180 41 H 7.525476 5.220676 5.626716 13.909460 4.717079 42 H 6.379059 3.225955 2.153002 13.021792 3.915753 43 H 3.357013 7.311797 8.652298 7.729778 5.766778 44 H 7.255084 2.101720 2.149503 12.309388 4.911038 45 H 4.091171 8.448584 10.111798 5.636388 7.096134 46 H 2.459727 5.889010 8.046373 5.656262 4.778689 47 H 5.841214 9.893438 11.741515 3.485127 8.892310 48 H 4.856245 7.842297 10.040187 3.488462 7.199222 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401301 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798654 2.529242 3.432109 6.006209 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175273 6.508503 24 C 4.935917 5.541436 7.011360 5.306236 3.583362 25 C 5.598202 3.471735 4.012747 6.513952 6.175296 26 C 6.157345 6.691184 8.309994 6.564052 4.720326 27 C 5.214337 5.781958 7.010281 5.352261 4.120684 28 C 7.350057 7.825190 9.412488 7.635513 5.970011 29 C 6.577115 7.061046 8.282997 6.617994 5.506423 30 C 7.530211 7.986254 9.400737 7.658887 6.298234 31 C 8.913865 9.322466 10.708515 8.970379 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092921 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159190 3.523910 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044023 3.425809 5.672591 6.474502 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941348 2.862580 3.749743 6.234452 5.516275 43 H 4.949679 5.347211 7.150619 5.826813 3.494812 44 H 6.458216 4.454669 4.800691 7.240611 7.035140 45 H 6.334886 6.869335 8.579246 6.860115 4.840874 46 H 4.563487 5.166472 6.154536 4.605495 3.714922 47 H 8.289804 8.737358 10.402415 8.606054 6.867344 48 H 7.047267 7.494744 8.532613 6.957125 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394959 4.195750 6.844034 4.125514 4.816334 22 C 6.639136 7.242886 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743035 1.474997 9.247839 9.114461 25 C 4.527835 4.169409 7.365619 5.127894 4.803176 26 C 9.115117 9.104219 2.508726 10.477587 10.471187 27 C 8.082053 7.508619 2.482249 9.381048 8.882701 28 C 10.308610 10.096286 3.779178 11.663070 11.475353 29 C 9.404223 8.678847 3.761689 10.685202 10.040840 30 C 10.438478 9.906800 4.267105 11.757773 11.281189 31 C 11.791812 11.131907 5.705547 13.095934 12.495373 32 H 2.764047 3.830457 4.316202 3.979251 4.793523 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942716 4.213792 4.647528 4.232425 5.214411 35 H 4.574239 3.785095 4.058063 5.594647 4.950626 36 H 3.412977 2.945402 5.332018 4.188497 3.798594 37 H 4.592678 4.580767 4.295302 5.549305 5.534434 38 H 3.968443 2.870968 4.904324 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325082 4.699100 7.065776 3.989969 5.210842 43 H 7.553116 8.277426 2.212196 8.898664 9.537213 44 H 5.402690 4.690319 8.109743 5.874960 5.208087 45 H 9.241013 9.497510 2.735847 10.605867 10.838472 46 H 7.309096 6.540161 2.667728 8.563891 7.903980 47 H 11.246886 11.131135 4.656919 12.609912 12.508635 48 H 9.742273 8.761497 4.632127 10.968191 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762529 8.816471 0.000000 24 C 7.899857 2.538230 9.763687 0.000000 25 C 2.088677 7.687378 5.226492 8.133907 0.000000 26 C 8.985744 3.027864 11.067654 1.400670 9.300738 27 C 8.054614 3.765409 9.706141 1.400365 7.938729 28 C 10.055069 4.409332 12.168897 2.421337 10.166421 29 C 9.230030 4.947533 10.940311 2.420661 8.932930 30 C 10.165370 5.206671 12.111586 2.792280 9.999246 31 C 11.424099 6.621077 13.388476 4.230740 11.113295 32 H 4.774780 4.233519 4.826068 5.696568 5.926725 33 H 3.249330 3.803008 6.104449 4.653482 3.886818 34 H 2.645641 4.415178 5.193472 5.933286 4.133565 35 H 6.317823 4.859050 5.719935 4.845698 6.504864 36 H 5.992161 5.799844 4.319981 6.366725 6.458003 37 H 6.879275 4.684977 5.937875 5.333975 7.534748 38 H 3.772072 5.613349 5.072850 5.600867 3.255327 39 H 4.693289 7.213741 3.374146 7.351666 4.260206 40 H 4.572971 8.508080 2.162195 9.974885 5.821319 41 H 5.656963 9.384786 2.140186 9.782835 5.324179 42 H 1.081181 6.834410 4.883668 8.236867 3.149607 43 H 7.532335 1.079745 9.785389 2.942393 8.471191 44 H 3.132568 8.540010 5.760981 8.749215 1.080316 45 H 9.138189 2.733517 11.313531 2.160887 9.675665 46 H 7.405524 4.024586 8.792385 2.144887 7.173851 47 H 10.932720 5.075908 13.164980 3.406416 11.105856 48 H 9.554967 5.889508 11.091878 3.405840 9.030964 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144741 8.076384 7.523526 8.388892 33 H 5.760580 4.917451 6.853121 6.159286 7.024226 34 H 6.967864 6.392492 8.195962 7.711671 8.523436 35 H 6.165420 4.640040 7.103089 5.822148 6.956037 36 H 7.644263 6.331764 8.697785 7.564961 8.663204 37 H 6.465347 5.532885 7.557262 6.772916 7.691345 38 H 6.941327 5.232768 7.797643 6.318426 7.526720 39 H 8.742540 6.938312 9.626659 8.016557 9.304286 40 H 11.146388 10.215078 12.380338 11.546062 12.563443 41 H 11.163745 9.421684 12.094709 10.501217 11.793716 42 H 9.253029 8.554385 10.402870 9.785245 10.644419 43 H 2.922146 4.302856 4.253107 5.302088 5.281330 44 H 9.922157 8.409835 10.686379 9.294006 10.398784 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348099 3.339764 0.000000 34 H 9.900879 2.572271 1.783362 0.000000 35 H 8.204483 3.061781 4.242458 4.689393 0.000000 36 H 9.946369 2.508469 4.738245 4.531342 1.778360 37 H 9.003855 2.491294 4.902255 4.834513 1.775070 38 H 8.704711 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280406 4.511957 4.671559 3.440650 40 H 13.928097 4.518467 6.127565 4.698530 6.484032 41 H 12.944104 5.765789 6.580099 6.222928 5.499922 42 H 11.950357 4.682608 3.642112 2.538437 6.704331 43 H 6.624264 5.171128 4.619717 5.177149 5.921569 44 H 11.423835 6.866481 4.775616 5.185165 7.119670 45 H 4.588548 6.831615 5.976399 6.978696 6.622288 46 H 4.604824 5.577378 4.406055 5.887807 3.796977 47 H 2.671638 8.955055 7.753329 9.040020 8.118673 48 H 2.672689 8.057882 6.640594 8.249622 6.050729 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058459 4.609623 2.411442 0.000000 40 H 5.016272 6.225300 5.995520 4.955059 0.000000 41 H 4.446378 6.218222 4.747153 2.505785 4.295408 42 H 6.217091 6.996826 4.581950 5.353527 4.200140 43 H 6.845620 5.663561 6.590814 8.268683 9.346262 44 H 7.142178 8.295273 3.773999 4.624573 6.596612 45 H 7.947766 6.665658 7.467793 9.247818 11.186748 46 H 5.509422 4.938341 4.305922 5.913595 9.449602 47 H 9.680445 8.464386 8.834303 10.687380 13.290145 48 H 7.817182 7.195467 6.406358 7.993916 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137048 0.000000 43 H 10.426377 7.483072 0.000000 44 H 5.531111 4.165461 9.326999 0.000000 45 H 11.601970 9.283024 2.275976 10.376394 0.000000 46 H 8.397903 7.972704 4.767847 7.614191 4.292868 47 H 13.148663 11.233831 4.712740 11.635867 2.464323 48 H 10.445781 10.201533 6.321597 9.276690 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619907 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188855794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1444 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000003 -0.000003013 -0.000001705 2 9 0.000000056 -0.000002334 -0.000000927 3 9 0.000000145 0.000001180 -0.000001128 4 8 0.000000004 0.000001328 0.000000430 5 7 -0.000000248 -0.000001204 0.000002381 6 7 -0.000000137 -0.000000174 -0.000000990 7 7 -0.000000247 0.000000200 0.000003130 8 7 -0.000000139 -0.000001127 0.000004147 9 7 -0.000000103 0.000002606 0.000001288 10 6 0.000000124 0.000000043 -0.000000130 11 6 0.000000135 -0.000000411 -0.000001667 12 6 -0.000000007 -0.000001357 0.000001070 13 6 0.000000096 0.000000369 -0.000000432 14 6 0.000000192 0.000000977 -0.000002810 15 6 0.000000264 -0.000001000 -0.000001553 16 6 -0.000000018 -0.000000860 -0.000000713 17 6 -0.000000090 0.000001826 -0.000000431 18 6 -0.000000078 -0.000001068 -0.000001005 19 6 -0.000000060 -0.000000616 -0.000001183 20 6 0.000000072 0.000002124 -0.000000429 21 6 -0.000000255 -0.000001804 0.000002905 22 6 0.000000044 -0.000002704 -0.000001096 23 6 0.000000105 0.000000926 -0.000000939 24 6 0.000000085 -0.000000300 -0.000000420 25 6 -0.000000324 0.000000103 0.000004350 26 6 0.000000214 -0.000001000 -0.000000538 27 6 0.000000037 0.000001265 -0.000000144 28 6 -0.000000087 -0.000000261 -0.000000197 29 6 0.000000176 0.000001944 0.000000575 30 6 0.000000029 0.000001231 0.000000397 31 6 -0.000000135 0.000001960 0.000000899 32 1 0.000000090 -0.000001338 -0.000002198 33 1 -0.000000088 -0.000001321 0.000001455 34 1 -0.000000112 -0.000002477 0.000000579 35 1 0.000000179 0.000001924 -0.000002292 36 1 0.000000207 0.000001435 -0.000002995 37 1 0.000000254 0.000000667 -0.000003929 38 1 -0.000000104 0.000001493 0.000001556 39 1 0.000000062 0.000002773 0.000000111 40 1 0.000000084 -0.000001562 -0.000001385 41 1 0.000000095 0.000003296 -0.000000338 42 1 -0.000000203 -0.000002982 0.000002366 43 1 0.000000052 -0.000003570 -0.000001133 44 1 -0.000000310 0.000000979 0.000005168 45 1 0.000000006 -0.000002225 -0.000000947 46 1 0.000000007 0.000001796 0.000000102 47 1 -0.000000044 -0.000000890 -0.000000164 48 1 -0.000000029 0.000003152 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000081 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 104 DE= -1.91D-11 DEPred=-5.27D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00117 0.00313 0.00416 0.00622 0.00734 Eigenvalues --- 0.00905 0.01095 0.01325 0.01471 0.01518 Eigenvalues --- 0.01755 0.01839 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02292 0.02318 0.02490 Eigenvalues --- 0.02513 0.02789 0.02847 0.03858 0.04080 Eigenvalues --- 0.04769 0.04909 0.05234 0.05547 0.05651 Eigenvalues --- 0.05723 0.05905 0.06154 0.06848 0.07023 Eigenvalues --- 0.07641 0.08292 0.08340 0.09305 0.12676 Eigenvalues --- 0.14660 0.15638 0.15935 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16012 0.16018 Eigenvalues --- 0.16056 0.16106 0.16213 0.16417 0.17360 Eigenvalues --- 0.17680 0.19641 0.21187 0.22033 0.22298 Eigenvalues --- 0.22638 0.23069 0.23482 0.24061 0.24123 Eigenvalues --- 0.24402 0.24690 0.24940 0.25009 0.25226 Eigenvalues --- 0.25679 0.25900 0.26135 0.26624 0.27798 Eigenvalues --- 0.28703 0.29007 0.29400 0.30472 0.31646 Eigenvalues --- 0.32719 0.33519 0.34092 0.34435 0.34503 Eigenvalues --- 0.34566 0.34578 0.34740 0.35012 0.35261 Eigenvalues --- 0.35473 0.35487 0.35543 0.35593 0.35633 Eigenvalues --- 0.35706 0.35893 0.36035 0.36178 0.36337 Eigenvalues --- 0.37529 0.40192 0.41108 0.42293 0.42620 Eigenvalues --- 0.43067 0.44096 0.44967 0.45955 0.46664 Eigenvalues --- 0.46785 0.46848 0.47510 0.47542 0.47799 Eigenvalues --- 0.48096 0.49720 0.50560 0.51201 0.52743 Eigenvalues --- 0.52950 0.53882 0.56309 0.57146 0.62418 Eigenvalues --- 0.64805 0.68925 1.30095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.38937481D-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: 0.22175 0.77825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.786397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571570 2.611219 2 9 0 -3.549524 -0.897120 1.751080 3 9 0 -6.947291 -0.978531 -1.464774 4 8 0 -0.786410 0.288434 -1.238365 5 7 0 -2.180523 2.002260 0.773479 6 7 0 1.563256 -1.046933 0.241370 7 7 0 -1.974240 2.736713 -0.338711 8 7 0 -3.798872 3.473454 0.762251 9 7 0 8.678224 0.816128 -1.719459 10 6 0 -1.504054 -0.188473 -0.127708 11 6 0 -0.870762 -1.550156 0.279586 12 6 0 -1.369834 0.828206 1.031395 13 6 0 -2.977507 -0.400399 -0.488770 14 6 0 -0.778386 -2.495466 -0.920787 15 6 0 0.492171 -1.365269 0.895447 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426573 -0.254430 -1.801821 18 6 0 2.659913 -0.941222 1.072562 19 6 0 -5.271456 -0.949378 0.170838 20 6 0 -4.760805 -0.446797 -2.148057 21 6 0 -3.278478 2.444676 1.407119 22 6 0 2.403262 -1.186811 2.393782 23 6 0 -5.659417 -0.790785 -1.151147 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968130 3.607884 -0.299692 26 6 0 5.148922 -0.668184 1.227451 27 6 0 4.018633 -0.123082 -0.836911 28 6 0 6.363546 -0.309371 0.665067 29 6 0 5.229480 0.236668 -1.409414 30 6 0 6.405821 0.145867 -0.657928 31 6 0 7.664670 0.517231 -1.246618 32 1 0 -1.528609 -1.982809 1.041210 33 1 0 -0.322143 1.130795 1.103925 34 1 0 -1.694223 0.405386 1.982310 35 1 0 -0.109019 -2.071967 -1.670121 36 1 0 -1.764321 -2.646636 -1.366318 37 1 0 -0.385593 -3.463923 -0.603894 38 1 0 -1.010271 1.228969 -1.350749 39 1 0 -2.700458 0.008084 -2.562258 40 1 0 -5.980414 -1.215602 0.944463 41 1 0 -5.107674 -0.334458 -3.168011 42 1 0 -3.645442 1.993850 2.318736 43 1 0 3.080925 -1.154944 3.233785 44 1 0 -3.090140 4.364758 -1.060834 45 1 0 5.128724 -1.036492 2.247619 46 1 0 3.098632 -0.057485 -1.406007 47 1 0 7.280453 -0.384539 1.238707 48 1 0 5.271309 0.588804 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541216 4.239943 6.293879 0.000000 5 N 4.970453 3.352055 6.051196 2.988020 0.000000 6 N 2.561594 5.333121 8.680150 3.081193 4.857633 7 N 5.886852 4.478112 6.308906 2.866076 1.348681 8 N 7.036571 4.487971 5.890022 4.818895 2.187143 9 N 9.348776 12.825665 15.730301 9.491533 11.204197 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814461 2.987082 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246554 9.936691 4.327768 5.673037 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603380 21 C 5.810729 3.370368 5.781549 4.225917 1.342661 22 C 1.716613 5.994385 10.117543 5.053993 5.814348 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625237 11.091285 5.126794 6.668632 25 C 7.005989 4.983848 6.182746 4.081637 2.085677 26 C 4.704224 8.717199 12.396079 6.497964 7.813970 27 C 4.970671 8.035784 11.017145 4.839313 6.748331 28 C 6.078994 9.989686 13.496755 7.423092 8.851921 29 C 6.288889 9.399208 12.237383 6.018544 7.924045 30 C 6.759237 10.295631 13.424636 7.217022 8.900585 31 C 8.193567 11.693790 14.689939 8.454180 10.159425 32 H 2.793053 2.401402 6.053977 3.302403 4.046906 33 H 3.272992 3.866166 7.412156 2.532081 2.078995 34 H 3.201769 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992189 6.928184 2.493344 5.182821 36 H 4.823985 3.995738 5.445681 3.096340 5.134607 37 H 3.898089 4.705830 7.069241 3.826668 5.915917 38 H 5.159408 4.537555 6.335161 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920996 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437261 42 H 5.662994 2.947735 5.835427 4.871907 2.129291 43 H 2.453564 6.799099 11.075771 6.086029 6.610891 44 H 7.964205 5.983750 6.602388 4.685628 3.126261 45 H 4.431681 8.693558 12.633897 6.992590 8.051844 46 H 4.896165 7.407440 10.088228 3.904012 6.071423 47 H 6.783164 10.854200 14.494493 8.465403 9.768486 48 H 7.114329 9.875741 12.356787 6.181893 8.235035 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911925 12.996084 0.000000 10 C 3.206487 2.970238 4.412248 10.354790 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569776 2.425880 3.601389 10.417812 1.547634 13 C 4.644312 3.297049 4.152883 11.783488 1.531777 14 C 2.988669 5.398572 6.898113 10.051468 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078719 4.235918 12.894633 2.562437 17 C 5.449870 3.632754 4.539845 12.152325 2.550115 18 C 1.380113 6.082292 7.829531 6.863216 4.398397 19 C 6.835772 4.971774 4.698906 14.187452 3.855052 20 C 6.786993 4.601457 4.976301 13.505043 3.841220 21 C 6.082162 2.198692 1.321003 12.465568 3.526720 22 C 2.314747 6.482522 7.927575 7.765672 4.756228 23 C 7.360143 5.165638 5.030552 14.438597 4.321718 24 C 2.458449 6.848655 8.758799 5.388414 5.515468 25 C 6.518706 1.322225 1.354964 12.060149 4.072521 26 C 3.738023 8.048952 9.870796 4.831504 6.806517 27 C 2.836383 6.658916 8.752473 4.834542 5.568421 28 C 4.875070 8.933358 10.844075 3.508624 7.908365 29 C 4.220654 7.700014 9.833822 3.510803 6.867605 30 C 5.067736 8.777232 10.827073 2.596135 7.934673 31 C 6.472092 9.932723 12.007814 1.157675 9.263664 32 H 3.327948 4.937272 5.916310 10.937769 2.141638 33 H 3.006864 2.718381 4.206238 9.438067 2.157383 34 H 3.968787 3.301610 3.915499 11.020864 2.200229 35 H 2.738795 5.326829 7.091061 9.249820 2.805835 36 H 4.026969 5.484568 6.791591 11.007370 2.764861 37 H 3.217813 6.406403 7.851371 10.085440 3.493748 38 H 3.786504 2.055907 4.156775 9.704294 1.936180 39 H 5.210821 3.594019 4.926222 11.438429 2.719753 40 H 7.578242 5.772067 5.174899 15.036625 4.716179 41 H 7.525477 5.220674 5.626733 13.909462 4.717079 42 H 6.379056 3.225955 2.153002 13.021782 3.915759 43 H 3.357013 7.311800 8.652293 7.729780 5.766778 44 H 7.255083 2.101720 2.149503 12.309385 4.911040 45 H 4.091174 8.448566 10.111770 5.636387 7.096129 46 H 2.459724 5.889032 8.046393 5.656262 4.778694 47 H 5.841215 9.893423 11.741489 3.485127 8.892305 48 H 4.856243 7.842313 10.040201 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401299 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798658 2.529242 3.432118 6.006215 5.384728 22 C 3.914215 4.489170 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541433 7.011360 5.306237 3.583362 25 C 5.598204 3.471736 4.012751 6.513955 6.175297 26 C 6.157347 6.691174 8.309992 6.564059 4.720327 27 C 5.214335 5.781963 7.010284 5.352255 4.120683 28 C 7.350058 7.825181 9.412486 7.635518 5.970012 29 C 6.577113 7.061049 8.282999 6.617988 5.506422 30 C 7.530211 7.986251 9.400737 7.658887 6.298234 31 C 8.913864 9.322463 10.708515 8.970379 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941353 2.862580 3.749755 6.234459 5.516274 43 H 4.949678 5.347211 7.150619 5.826813 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035141 45 H 6.334890 6.869320 8.579243 6.860127 4.840876 46 H 4.563483 5.166485 6.154541 4.605481 3.714920 47 H 8.289806 8.737345 10.402412 8.606062 6.867345 48 H 7.047264 7.494752 8.532616 6.957115 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195761 6.844028 4.125525 4.816346 22 C 6.639135 7.242886 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114462 25 C 4.527838 4.169416 7.365617 5.127899 4.803183 26 C 9.115114 9.104219 2.508727 10.477585 10.471187 27 C 8.082054 7.508622 2.482249 9.381049 8.882704 28 C 10.308607 10.096286 3.779179 11.663068 11.475354 29 C 9.404224 8.678849 3.761689 10.685203 10.040842 30 C 10.438477 9.906801 4.267105 11.757772 11.281191 31 C 11.791810 11.131908 5.705548 13.095934 12.495374 32 H 2.764046 3.830456 4.316202 3.979250 4.793521 33 H 4.121998 4.472102 3.631376 5.449172 5.724151 34 H 2.942715 4.213792 4.647525 4.232424 5.214410 35 H 4.574240 3.785096 4.058064 5.594649 4.950628 36 H 3.412980 2.945403 5.332018 4.188500 3.798595 37 H 4.592680 4.580768 4.295303 5.549306 5.534435 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325095 4.699113 7.065770 3.989985 5.210857 43 H 7.553114 8.277427 2.212197 8.898661 9.537213 44 H 5.402692 4.690325 8.109742 5.874964 5.208093 45 H 9.241009 9.497510 2.735848 10.605864 10.838472 46 H 7.309100 6.540165 2.667728 8.563894 7.903983 47 H 11.246882 11.131134 4.656919 12.609909 12.508635 48 H 9.742275 8.761500 4.632127 10.968193 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762542 8.816470 0.000000 24 C 7.899850 2.538231 9.763687 0.000000 25 C 2.088677 7.687376 5.226498 8.133904 0.000000 26 C 8.985726 3.027863 11.067653 1.400670 9.300724 27 C 8.054619 3.765411 9.706143 1.400365 7.938738 28 C 10.055051 4.409332 12.168896 2.421337 10.166407 29 C 9.230034 4.947535 10.940312 2.420661 8.932939 30 C 10.165363 5.206672 12.111587 2.792280 9.999242 31 C 11.424091 6.621078 13.388476 4.230740 11.113291 32 H 4.774784 4.233518 4.826067 5.696569 5.926727 33 H 3.249328 3.803007 6.104450 4.653477 3.886818 34 H 2.645641 4.415176 5.193471 5.933282 4.133565 35 H 6.317828 4.859050 5.719937 4.845699 6.504867 36 H 5.992169 5.799844 4.319983 6.366726 6.458008 37 H 6.879281 4.684977 5.937876 5.333976 7.534752 38 H 3.772075 5.613351 5.072849 5.600868 3.255330 39 H 4.693298 7.213742 3.374146 7.351668 4.260213 40 H 4.572980 8.508078 2.162195 9.974883 5.821322 41 H 5.656975 9.384786 2.140186 9.782836 5.324187 42 H 1.081181 6.834403 4.883684 8.236858 3.149607 43 H 7.532330 1.079745 9.785388 2.942394 8.471190 44 H 3.132568 8.540010 5.760986 8.749212 1.080316 45 H 9.138163 2.733514 11.313530 2.160887 9.675643 46 H 7.405540 4.024589 8.792388 2.144887 7.173873 47 H 10.932697 5.075907 13.164979 3.406416 11.105835 48 H 9.554978 5.889510 11.091881 3.405840 9.030981 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144739 8.076385 7.523524 8.388892 33 H 5.760568 4.917457 6.853110 6.159290 7.024223 34 H 6.967855 6.392496 8.195953 7.711674 8.523433 35 H 6.165426 4.640033 7.103094 5.822142 6.956038 36 H 7.644269 6.331758 8.697791 7.564956 8.663204 37 H 6.465357 5.532876 7.557271 6.772908 7.691346 38 H 6.941323 5.232776 7.797640 6.318433 7.526721 39 H 8.742540 6.938315 9.626660 8.016560 9.304288 40 H 11.146384 10.215079 12.380334 11.546063 12.563442 41 H 11.163746 9.421687 12.094710 10.501219 11.793718 42 H 9.253009 8.554389 10.402851 9.785246 10.644410 43 H 2.922144 4.302860 4.253106 5.302091 5.281332 44 H 9.922142 8.409846 10.686365 9.294016 10.398782 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348095 3.339765 0.000000 34 H 9.900876 2.572270 1.783362 0.000000 35 H 8.204483 3.061781 4.242457 4.689392 0.000000 36 H 9.946369 2.508469 4.738245 4.531342 1.778360 37 H 9.003855 2.491295 4.902255 4.834512 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436631 39 H 10.460690 4.280405 4.511958 4.671558 3.440651 40 H 13.928096 4.518466 6.127564 4.698529 6.484034 41 H 12.944107 5.765788 6.580100 6.222927 5.499924 42 H 11.950347 4.682614 3.642108 2.538436 6.704338 43 H 6.624265 5.171127 4.619717 5.177148 5.921569 44 H 11.423832 6.866483 4.775616 5.185165 7.119673 45 H 4.588548 6.831619 5.976380 6.978682 6.622299 46 H 4.604824 5.577375 4.406072 5.887817 3.796962 47 H 2.671638 8.955057 7.753314 9.040007 8.118682 48 H 2.672689 8.057879 6.640604 8.249629 6.050719 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016274 6.225301 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217102 6.996833 4.581953 5.353538 4.200155 43 H 6.845620 5.663560 6.590818 8.268685 9.346259 44 H 7.142183 8.295277 3.774001 4.624580 6.596615 45 H 7.947778 6.665676 7.467786 9.247819 11.186744 46 H 5.509409 4.938322 4.305938 5.913600 9.449604 47 H 9.680453 8.464399 8.834297 10.687380 13.290141 48 H 7.817172 7.195454 6.406369 7.993919 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137063 0.000000 43 H 10.426378 7.483064 0.000000 44 H 5.531119 4.165461 9.327000 0.000000 45 H 11.601971 9.282996 2.275968 10.376372 0.000000 46 H 8.397906 7.972718 4.767851 7.614216 4.292868 47 H 13.148664 11.233806 4.712737 11.635847 2.464323 48 H 10.445784 10.201541 6.321601 9.276710 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186522685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000076 -0.000003013 -0.000001693 2 9 0.000000020 -0.000002317 -0.000001005 3 9 0.000000078 0.000001175 -0.000001151 4 8 -0.000000004 0.000001371 0.000000455 5 7 -0.000000142 -0.000001066 0.000002438 6 7 0.000000077 -0.000000182 -0.000001080 7 7 -0.000000228 0.000000248 0.000003313 8 7 -0.000000313 -0.000001190 0.000004111 9 7 -0.000000018 0.000002627 0.000001234 10 6 -0.000000019 0.000000014 -0.000000131 11 6 0.000000100 -0.000000421 -0.000001704 12 6 -0.000000102 -0.000001320 0.000001064 13 6 0.000000022 0.000000324 -0.000000397 14 6 0.000000194 0.000001003 -0.000002794 15 6 0.000000043 -0.000001035 -0.000001451 16 6 0.000000052 -0.000000853 -0.000000849 17 6 0.000000059 0.000001824 -0.000000208 18 6 0.000000066 -0.000001085 -0.000000906 19 6 0.000000073 -0.000000606 -0.000001065 20 6 0.000000072 0.000002135 -0.000000489 21 6 -0.000000207 -0.000001925 0.000002907 22 6 0.000000024 -0.000002619 -0.000001225 23 6 0.000000069 0.000000904 -0.000000916 24 6 0.000000040 -0.000000296 -0.000000469 25 6 -0.000000226 0.000000107 0.000004214 26 6 -0.000000008 -0.000001075 -0.000000563 27 6 0.000000022 0.000001240 0.000000088 28 6 0.000000019 -0.000000316 -0.000000134 29 6 0.000000014 0.000002011 0.000000492 30 6 -0.000000005 0.000001213 0.000000425 31 6 -0.000000066 0.000001977 0.000000898 32 1 0.000000121 -0.000001345 -0.000002225 33 1 -0.000000117 -0.000001329 0.000001435 34 1 -0.000000067 -0.000002451 0.000000556 35 1 0.000000174 0.000001914 -0.000002295 36 1 0.000000215 0.000001444 -0.000002994 37 1 0.000000258 0.000000651 -0.000003920 38 1 -0.000000065 0.000001473 0.000001533 39 1 0.000000032 0.000002763 0.000000081 40 1 0.000000057 -0.000001561 -0.000001411 41 1 0.000000074 0.000003296 -0.000000368 42 1 -0.000000193 -0.000002995 0.000002375 43 1 0.000000006 -0.000003563 -0.000001170 44 1 -0.000000312 0.000000996 0.000005147 45 1 0.000000025 -0.000002265 -0.000000994 46 1 0.000000021 0.000001848 0.000000115 47 1 -0.000000008 -0.000000932 -0.000000193 48 1 -0.000000002 0.000003202 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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 14 105 DE= -2.05D-11 DEPred=-2.79D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 1 Eigenvalues --- 0.00231 0.00288 0.00388 0.00603 0.00718 Eigenvalues --- 0.00882 0.01094 0.01281 0.01467 0.01514 Eigenvalues --- 0.01736 0.01833 0.01935 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02261 Eigenvalues --- 0.02273 0.02281 0.02286 0.02316 0.02483 Eigenvalues --- 0.02510 0.02781 0.02826 0.03842 0.04066 Eigenvalues --- 0.04777 0.04907 0.05231 0.05544 0.05651 Eigenvalues --- 0.05722 0.05906 0.06151 0.06726 0.06923 Eigenvalues --- 0.07635 0.08252 0.08300 0.09287 0.12670 Eigenvalues --- 0.14653 0.15595 0.15933 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16016 Eigenvalues --- 0.16057 0.16100 0.16180 0.16421 0.17322 Eigenvalues --- 0.17711 0.19572 0.21164 0.22031 0.22284 Eigenvalues --- 0.22631 0.23010 0.23455 0.24064 0.24107 Eigenvalues --- 0.24435 0.24699 0.24939 0.25012 0.25221 Eigenvalues --- 0.25656 0.25898 0.26068 0.26599 0.27780 Eigenvalues --- 0.28623 0.28918 0.29387 0.30299 0.31639 Eigenvalues --- 0.32680 0.33481 0.34075 0.34431 0.34503 Eigenvalues --- 0.34566 0.34577 0.34768 0.35027 0.35259 Eigenvalues --- 0.35473 0.35488 0.35546 0.35587 0.35627 Eigenvalues --- 0.35706 0.35880 0.36047 0.36163 0.36334 Eigenvalues --- 0.37436 0.40169 0.41109 0.42286 0.42619 Eigenvalues --- 0.43057 0.44049 0.44861 0.45951 0.46657 Eigenvalues --- 0.46696 0.46789 0.47502 0.47552 0.47814 Eigenvalues --- 0.48100 0.49653 0.50090 0.50940 0.52693 Eigenvalues --- 0.52922 0.53880 0.56127 0.57045 0.62356 Eigenvalues --- 0.64779 0.68503 1.30003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.70906038D-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= 2.31256116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 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0.00000 -0.00000 -0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95272 0.00000 0.00000 0.00001 0.00001 -2.95271 D90 0.18923 0.00000 0.00000 0.00001 0.00001 0.18924 D91 0.19864 0.00000 0.00000 0.00001 0.00001 0.19865 D92 -2.94259 0.00000 0.00000 0.00001 0.00001 -2.94258 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.604645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571568 2.611220 2 9 0 -3.549524 -0.897120 1.751080 3 9 0 -6.947291 -0.978532 -1.464774 4 8 0 -0.786409 0.288434 -1.238364 5 7 0 -2.180523 2.002261 0.773479 6 7 0 1.563256 -1.046933 0.241370 7 7 0 -1.974240 2.736714 -0.338711 8 7 0 -3.798877 3.473451 0.762246 9 7 0 8.678225 0.816127 -1.719459 10 6 0 -1.504053 -0.188473 -0.127707 11 6 0 -0.870762 -1.550155 0.279587 12 6 0 -1.369835 0.828207 1.031395 13 6 0 -2.977506 -0.400399 -0.488770 14 6 0 -0.778385 -2.495466 -0.920785 15 6 0 0.492172 -1.365268 0.895448 16 6 0 -3.933657 -0.749683 0.462337 17 6 0 -3.426573 -0.254430 -1.801821 18 6 0 2.659913 -0.941221 1.072562 19 6 0 -5.271456 -0.949378 0.170838 20 6 0 -4.760805 -0.446797 -2.148056 21 6 0 -3.278482 2.444674 1.407116 22 6 0 2.403263 -1.186809 2.393782 23 6 0 -5.659416 -0.790785 -1.151147 24 6 0 3.963370 -0.574835 0.487433 25 6 0 -2.968131 3.607882 -0.299695 26 6 0 5.148924 -0.668190 1.227449 27 6 0 4.018633 -0.123076 -0.836909 28 6 0 6.363548 -0.309377 0.665064 29 6 0 5.229480 0.236673 -1.409412 30 6 0 6.405821 0.145866 -0.657928 31 6 0 7.664670 0.517230 -1.246618 32 1 0 -1.528609 -1.982808 1.041211 33 1 0 -0.322143 1.130797 1.103925 34 1 0 -1.694223 0.405388 1.982310 35 1 0 -0.109019 -2.071967 -1.670120 36 1 0 -1.764321 -2.646636 -1.366316 37 1 0 -0.385593 -3.463922 -0.603892 38 1 0 -1.010270 1.228969 -1.350748 39 1 0 -2.700458 0.008084 -2.562258 40 1 0 -5.980414 -1.215603 0.944463 41 1 0 -5.107674 -0.334458 -3.168011 42 1 0 -3.645448 1.993847 2.318731 43 1 0 3.080926 -1.154941 3.233786 44 1 0 -3.090141 4.364757 -1.060837 45 1 0 5.128726 -1.036503 2.247615 46 1 0 3.098631 -0.057474 -1.406004 47 1 0 7.280455 -0.384551 1.238703 48 1 0 5.271308 0.588814 -2.434033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970453 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333122 8.680150 3.081193 4.857634 7 N 5.886851 4.478113 6.308907 2.866076 1.348681 8 N 7.036572 4.487969 5.890015 4.818893 2.187143 9 N 9.348775 12.825665 15.730302 9.491534 11.204198 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567246 2.871541 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168067 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246554 9.936691 4.327768 5.673038 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603379 21 C 5.810730 3.370366 5.781544 4.225915 1.342661 22 C 1.716613 5.994385 10.117543 5.053993 5.814349 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625238 11.091285 5.126794 6.668633 25 C 7.005989 4.983848 6.182743 4.081635 2.085677 26 C 4.704224 8.717201 12.396079 6.497965 7.813974 27 C 4.970670 8.035784 11.017145 4.839312 6.748329 28 C 6.078994 9.989688 13.496755 7.423093 8.851925 29 C 6.288889 9.399208 12.237382 6.018543 7.924043 30 C 6.759237 10.295632 13.424637 7.217023 8.900587 31 C 8.193566 11.693790 14.689939 8.454180 10.159427 32 H 2.793053 2.401402 6.053978 3.302403 4.046906 33 H 3.272992 3.866166 7.412156 2.532081 2.078995 34 H 3.201770 2.278626 6.433688 3.348215 2.061011 35 H 4.394178 4.992189 6.928184 2.493344 5.182821 36 H 4.823985 3.995737 5.445681 3.096340 5.134607 37 H 3.898089 4.705829 7.069241 3.826668 5.915917 38 H 5.159407 4.537555 6.335161 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344114 3.920996 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317336 5.190557 2.588443 4.773348 5.437260 42 H 5.662995 2.947732 5.835419 4.871905 2.129291 43 H 2.453564 6.799099 11.075771 6.086028 6.610891 44 H 7.964205 5.983750 6.602386 4.685627 3.126261 45 H 4.431681 8.693560 12.633897 6.992591 8.051850 46 H 4.896164 7.407438 10.088228 3.904010 6.071418 47 H 6.783164 10.854202 14.494494 8.465405 9.768491 48 H 7.114329 9.875740 12.356787 6.181892 8.235032 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911925 12.996087 0.000000 10 C 3.206487 2.970238 4.412246 10.354790 0.000000 11 C 2.485787 4.469587 5.834675 10.038855 1.555997 12 C 3.569777 2.425880 3.601389 10.417814 1.547634 13 C 4.644312 3.297050 4.152879 11.783488 1.531777 14 C 2.988668 5.398572 6.898110 10.051467 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078721 4.235915 12.894633 2.562437 17 C 5.449870 3.632754 4.539839 12.152325 2.550115 18 C 1.380113 6.082292 7.829533 6.863216 4.398397 19 C 6.835772 4.971775 4.698901 14.187453 3.855052 20 C 6.786993 4.601458 4.976294 13.505043 3.841220 21 C 6.082163 2.198692 1.321003 12.465571 3.526718 22 C 2.314747 6.482521 7.927577 7.765671 4.756228 23 C 7.360143 5.165639 5.030545 14.438597 4.321718 24 C 2.458449 6.848655 8.758802 5.388414 5.515469 25 C 6.518706 1.322225 1.354964 12.060151 4.072520 26 C 3.738022 8.048955 9.870802 4.831504 6.806518 27 C 2.836384 6.658913 8.752471 4.834542 5.568421 28 C 4.875070 8.933361 10.844081 3.508624 7.908366 29 C 4.220655 7.700012 9.833822 3.510803 6.867604 30 C 5.067736 8.777233 10.827076 2.596135 7.934673 31 C 6.472092 9.932723 12.007818 1.157675 9.263664 32 H 3.327948 4.937273 5.916308 10.937769 2.141638 33 H 3.006865 2.718380 4.206239 9.438069 2.157383 34 H 3.968788 3.301610 3.915500 11.020865 2.200229 35 H 2.738794 5.326830 7.091059 9.249820 2.805835 36 H 4.026968 5.484569 6.791587 11.007370 2.764861 37 H 3.217813 6.406404 7.851368 10.085440 3.493748 38 H 3.786504 2.055907 4.156774 9.704294 1.936180 39 H 5.210821 3.594019 4.926217 11.438429 2.719753 40 H 7.578242 5.772069 5.174894 15.036625 4.716179 41 H 7.525477 5.220675 5.626725 13.909462 4.717079 42 H 6.379057 3.225955 2.153002 13.021786 3.915757 43 H 3.357013 7.311799 8.652295 7.729780 5.766778 44 H 7.255084 2.101720 2.149503 12.309386 4.911039 45 H 4.091173 8.448572 10.111780 5.636387 7.096131 46 H 2.459725 5.889025 8.046387 5.656262 4.778693 47 H 5.841215 9.893427 11.741498 3.485127 8.892307 48 H 4.856243 7.842309 10.040198 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798656 2.529242 3.432115 6.006213 5.384728 22 C 3.914215 4.489171 6.154691 4.777219 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541434 7.011360 5.306237 3.583362 25 C 5.598203 3.471736 4.012749 6.513954 6.175297 26 C 6.157346 6.691177 8.309993 6.564057 4.720327 27 C 5.214335 5.781962 7.010283 5.352256 4.120683 28 C 7.350058 7.825184 9.412487 7.635516 5.970012 29 C 6.577113 7.061049 8.282999 6.617990 5.506422 30 C 7.530211 7.986252 9.400737 7.658887 6.298234 31 C 8.913865 9.322464 10.708515 8.970379 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672592 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941351 2.862580 3.749750 6.234456 5.516275 43 H 4.949679 5.347212 7.150619 5.826813 3.494812 44 H 6.458217 4.454669 4.800693 7.240613 7.035141 45 H 6.334889 6.869325 8.579244 6.860123 4.840876 46 H 4.563484 5.166481 6.154540 4.605485 3.714920 47 H 8.289805 8.737349 10.402413 8.606060 6.867345 48 H 7.047265 7.494750 8.532615 6.957118 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104560 2.427061 0.000000 21 C 3.394964 4.195756 6.844031 4.125520 4.816340 22 C 6.639135 7.242886 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247839 9.114462 25 C 4.527837 4.169413 7.365618 5.127897 4.803180 26 C 9.115115 9.104220 2.508727 10.477586 10.471187 27 C 8.082054 7.508621 2.482249 9.381049 8.882704 28 C 10.308608 10.096287 3.779178 11.663069 11.475354 29 C 9.404224 8.678849 3.761689 10.685203 10.040842 30 C 10.438478 9.906801 4.267105 11.757772 11.281191 31 C 11.791811 11.131909 5.705547 13.095934 12.495374 32 H 2.764046 3.830456 4.316202 3.979250 4.793522 33 H 4.121998 4.472102 3.631378 5.449172 5.724150 34 H 2.942715 4.213792 4.647526 4.232424 5.214410 35 H 4.574240 3.785096 4.058063 5.594648 4.950628 36 H 3.412979 2.945403 5.332018 4.188499 3.798595 37 H 4.592679 4.580768 4.295303 5.549306 5.534435 38 H 3.968443 2.870968 4.904326 5.021765 4.184543 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325090 4.699107 7.065772 3.989978 5.210850 43 H 7.553115 8.277427 2.212196 8.898662 9.537213 44 H 5.402692 4.690323 8.109743 5.874963 5.208091 45 H 9.241010 9.497510 2.735848 10.605865 10.838473 46 H 7.309099 6.540164 2.667728 8.563894 7.903983 47 H 11.246883 11.131135 4.656919 12.609910 12.508635 48 H 9.742275 8.761500 4.632127 10.968193 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762536 8.816470 0.000000 24 C 7.899853 2.538231 9.763688 0.000000 25 C 2.088677 7.687377 5.226496 8.133905 0.000000 26 C 8.985732 3.027863 11.067654 1.400670 9.300728 27 C 8.054618 3.765410 9.706143 1.400365 7.938736 28 C 10.055057 4.409332 12.168896 2.421337 10.166411 29 C 9.230033 4.947534 10.940312 2.420661 8.932937 30 C 10.165366 5.206672 12.111587 2.792280 9.999244 31 C 11.424094 6.621078 13.388476 4.230740 11.113293 32 H 4.774782 4.233518 4.826067 5.696569 5.926726 33 H 3.249329 3.803008 6.104450 4.653479 3.886818 34 H 2.645641 4.415177 5.193471 5.933284 4.133565 35 H 6.317826 4.859050 5.719936 4.845698 6.504866 36 H 5.992166 5.799844 4.319983 6.366725 6.458006 37 H 6.879279 4.684977 5.937875 5.333976 7.534750 38 H 3.772073 5.613351 5.072850 5.600868 3.255328 39 H 4.693294 7.213742 3.374146 7.351668 4.260210 40 H 4.572976 8.508078 2.162195 9.974884 5.821321 41 H 5.656969 9.384786 2.140186 9.782836 5.324183 42 H 1.081181 6.834406 4.883677 8.236862 3.149607 43 H 7.532332 1.079745 9.785388 2.942394 8.471191 44 H 3.132568 8.540010 5.760984 8.749213 1.080316 45 H 9.138172 2.733515 11.313530 2.160887 9.675650 46 H 7.405536 4.024588 8.792388 2.144887 7.173867 47 H 10.932705 5.075907 13.164979 3.406416 11.105842 48 H 9.554975 5.889509 11.091881 3.405840 9.030976 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144740 8.076385 7.523524 8.388892 33 H 5.760572 4.917456 6.853114 6.159289 7.024224 34 H 6.967858 6.392495 8.195956 7.711673 8.523434 35 H 6.165424 4.640035 7.103093 5.822144 6.956037 36 H 7.644267 6.331759 8.697789 7.564957 8.663204 37 H 6.465354 5.532879 7.557268 6.772910 7.691345 38 H 6.941325 5.232774 7.797641 6.318432 7.526721 39 H 8.742541 6.938315 9.626660 8.016559 9.304288 40 H 11.146385 10.215079 12.380335 11.546063 12.563442 41 H 11.163746 9.421687 12.094710 10.501219 11.793718 42 H 9.253016 8.554388 10.402857 9.785247 10.644414 43 H 2.922145 4.302859 4.253106 5.302090 5.281331 44 H 9.922147 8.409843 10.686370 9.294013 10.398783 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348096 3.339765 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204483 3.061781 4.242457 4.689393 0.000000 36 H 9.946369 2.508469 4.738245 4.531342 1.778360 37 H 9.003855 2.491295 4.902255 4.834513 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436631 39 H 10.460690 4.280406 4.511957 4.671558 3.440651 40 H 13.928097 4.518466 6.127564 4.698529 6.484033 41 H 12.944106 5.765788 6.580099 6.222927 5.499924 42 H 11.950351 4.682612 3.642109 2.538437 6.704335 43 H 6.624265 5.171127 4.619717 5.177148 5.921569 44 H 11.423833 6.866482 4.775616 5.185165 7.119672 45 H 4.588547 6.831618 5.976386 6.978686 6.622296 46 H 4.604824 5.577376 4.406067 5.887815 3.796967 47 H 2.671638 8.955057 7.753319 9.040011 8.118679 48 H 2.672689 8.057880 6.640602 8.249627 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016274 6.225301 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217097 6.996830 4.581952 5.353533 4.200149 43 H 6.845620 5.663560 6.590817 8.268685 9.346259 44 H 7.142181 8.295275 3.774000 4.624577 6.596614 45 H 7.947774 6.665670 7.467788 9.247819 11.186745 46 H 5.509413 4.938328 4.305933 5.913599 9.449604 47 H 9.680451 8.464395 8.834299 10.687380 13.290142 48 H 7.817175 7.195458 6.406366 7.993919 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137055 0.000000 43 H 10.426378 7.483067 0.000000 44 H 5.531115 4.165461 9.327000 0.000000 45 H 11.601971 9.283006 2.275971 10.376379 0.000000 46 H 8.397906 7.972714 4.767850 7.614208 4.292868 47 H 13.148664 11.233815 4.712738 11.635853 2.464323 48 H 10.445784 10.201540 6.321600 9.276704 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187394535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3075 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2828 2480. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 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 0.000000079 -0.000003011 -0.000001695 2 9 0.000000006 -0.000002315 -0.000001036 3 9 0.000000040 0.000001169 -0.000001170 4 8 -0.000000004 0.000001390 0.000000440 5 7 -0.000000213 -0.000001040 0.000002349 6 7 0.000000121 -0.000000159 -0.000001085 7 7 -0.000000282 0.000000102 0.000003336 8 7 -0.000000297 -0.000001091 0.000004160 9 7 -0.000000001 0.000002635 0.000001231 10 6 -0.000000060 0.000000015 -0.000000098 11 6 0.000000069 -0.000000396 -0.000001712 12 6 -0.000000107 -0.000001286 0.000001071 13 6 -0.000000065 0.000000293 -0.000000395 14 6 0.000000182 0.000000987 -0.000002802 15 6 0.000000002 -0.000001061 -0.000001423 16 6 0.000000130 -0.000000818 -0.000000890 17 6 0.000000129 0.000001825 -0.000000127 18 6 0.000000109 -0.000001062 -0.000000840 19 6 0.000000103 -0.000000605 -0.000001040 20 6 0.000000093 0.000002144 -0.000000543 21 6 -0.000000086 -0.000001994 0.000002910 22 6 0.000000030 -0.000002639 -0.000001276 23 6 0.000000062 0.000000895 -0.000000858 24 6 -0.000000005 -0.000000301 -0.000000490 25 6 -0.000000206 0.000000116 0.000004220 26 6 -0.000000017 -0.000001045 -0.000000562 27 6 0.000000036 0.000001213 0.000000074 28 6 0.000000002 -0.000000287 -0.000000138 29 6 0.000000034 0.000001969 0.000000518 30 6 0.000000052 0.000001238 0.000000377 31 6 -0.000000152 0.000001951 0.000000929 32 1 0.000000137 -0.000001343 -0.000002223 33 1 -0.000000123 -0.000001340 0.000001440 34 1 -0.000000064 -0.000002448 0.000000542 35 1 0.000000182 0.000001918 -0.000002298 36 1 0.000000226 0.000001442 -0.000002990 37 1 0.000000262 0.000000650 -0.000003922 38 1 -0.000000063 0.000001467 0.000001524 39 1 0.000000027 0.000002765 0.000000071 40 1 0.000000053 -0.000001561 -0.000001411 41 1 0.000000064 0.000003295 -0.000000387 42 1 -0.000000205 -0.000002970 0.000002381 43 1 -0.000000002 -0.000003568 -0.000001182 44 1 -0.000000321 0.000001007 0.000005146 45 1 0.000000027 -0.000002234 -0.000000974 46 1 0.000000035 0.000001820 0.000000105 47 1 -0.000000015 -0.000000904 -0.000000171 48 1 -0.000000006 0.000003173 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001473 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 0.000000054 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 14 106 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 1 Eigenvalues --- 0.00148 0.00303 0.00406 0.00624 0.00732 Eigenvalues --- 0.00902 0.01097 0.01317 0.01468 0.01517 Eigenvalues --- 0.01753 0.01836 0.01937 0.02095 0.02123 Eigenvalues --- 0.02150 0.02157 0.02185 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02317 0.02489 Eigenvalues --- 0.02511 0.02790 0.02842 0.03855 0.04079 Eigenvalues --- 0.04770 0.04907 0.05232 0.05546 0.05651 Eigenvalues --- 0.05723 0.05909 0.06145 0.06809 0.07006 Eigenvalues --- 0.07641 0.08294 0.08324 0.09301 0.12679 Eigenvalues --- 0.14665 0.15632 0.15935 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16054 0.16103 0.16186 0.16438 0.17343 Eigenvalues --- 0.17696 0.19590 0.21186 0.22032 0.22295 Eigenvalues --- 0.22637 0.23074 0.23477 0.24061 0.24114 Eigenvalues --- 0.24415 0.24687 0.24939 0.25009 0.25224 Eigenvalues --- 0.25656 0.25912 0.26093 0.26608 0.27789 Eigenvalues --- 0.28662 0.28991 0.29401 0.30373 0.31645 Eigenvalues --- 0.32664 0.33507 0.34080 0.34431 0.34504 Eigenvalues --- 0.34570 0.34579 0.34759 0.35022 0.35266 Eigenvalues --- 0.35474 0.35489 0.35550 0.35597 0.35624 Eigenvalues --- 0.35706 0.35885 0.36044 0.36167 0.36342 Eigenvalues --- 0.37547 0.40195 0.41085 0.42292 0.42630 Eigenvalues --- 0.43074 0.44090 0.44935 0.45963 0.46668 Eigenvalues --- 0.46799 0.46827 0.47504 0.47563 0.47828 Eigenvalues --- 0.48109 0.49644 0.50343 0.51119 0.52770 Eigenvalues --- 0.53007 0.53875 0.56182 0.57081 0.62427 Eigenvalues --- 0.64791 0.69077 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.61616370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48437916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30032 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12556 -0.00000 0.00000 0.00001 0.00001 3.12557 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02903 0.00000 0.00000 0.00003 0.00003 3.02906 D9 0.01517 0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02210 0.00000 0.00000 0.00001 0.00001 -1.02209 D11 1.05277 0.00000 0.00000 0.00001 0.00001 1.05278 D12 3.12415 -0.00000 0.00000 0.00001 0.00001 3.12417 D13 1.96262 0.00000 0.00000 0.00005 0.00005 1.96267 D14 -2.24570 0.00000 0.00000 0.00005 0.00005 -2.24565 D15 -0.17431 0.00000 0.00000 0.00005 0.00005 -0.17426 D16 -0.02115 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 -0.00003 -0.00003 -3.01890 D19 0.12805 -0.00000 0.00000 -0.00003 -0.00003 0.12801 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D30 -0.90952 -0.00000 0.00000 0.00001 0.00001 -0.90951 D31 1.23911 0.00000 0.00000 0.00001 0.00001 1.23912 D32 -2.99363 -0.00000 0.00000 0.00001 0.00001 -2.99362 D33 -2.97548 0.00000 0.00000 0.00001 0.00001 -2.97547 D34 -0.82686 0.00000 0.00000 0.00001 0.00001 -0.82684 D35 1.22360 0.00000 0.00000 0.00001 0.00001 1.22360 D36 1.18433 -0.00000 0.00000 0.00001 0.00001 1.18434 D37 -2.95023 0.00000 0.00000 0.00001 0.00001 -2.95021 D38 -0.89977 -0.00000 0.00000 0.00001 0.00001 -0.89976 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89798 0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 -0.00000 -0.00000 -0.83204 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 -0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94768 -0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92828 0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03373 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00001 0.00001 1.86274 D64 -1.27691 -0.00000 0.00000 0.00001 0.00001 -1.27689 D65 -2.26087 -0.00000 0.00000 0.00001 0.00001 -2.26086 D66 0.88267 0.00000 0.00000 0.00001 0.00001 0.88269 D67 -0.17235 -0.00000 0.00000 0.00001 0.00001 -0.17234 D68 2.97119 0.00000 0.00000 0.00001 0.00001 2.97120 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 -0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95271 -0.00000 0.00000 -0.00010 -0.00010 -2.95281 D90 0.18924 -0.00000 0.00000 -0.00009 -0.00009 0.18914 D91 0.19865 -0.00000 0.00000 -0.00010 -0.00010 0.19855 D92 -2.94258 -0.00000 0.00000 -0.00010 -0.00010 -2.94269 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.397740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744505 -1.571617 2.611197 2 9 0 -3.549514 -0.897128 1.751076 3 9 0 -6.947305 -0.978521 -1.464753 4 8 0 -0.786419 0.288427 -1.238385 5 7 0 -2.180509 2.002251 0.773477 6 7 0 1.563251 -1.046936 0.241360 7 7 0 -1.974239 2.736703 -0.338716 8 7 0 -3.798816 3.473492 0.762304 9 7 0 8.678219 0.816156 -1.719436 10 6 0 -1.504056 -0.188482 -0.127724 11 6 0 -0.870766 -1.550168 0.279561 12 6 0 -1.369825 0.828192 1.031382 13 6 0 -2.977512 -0.400401 -0.488777 14 6 0 -0.778389 -2.495469 -0.920818 15 6 0 0.492166 -1.365288 0.895428 16 6 0 -3.933657 -0.749685 0.462337 17 6 0 -3.426588 -0.254427 -1.801824 18 6 0 2.659905 -0.941234 1.072557 19 6 0 -5.271458 -0.949376 0.170847 20 6 0 -4.760823 -0.446789 -2.148051 21 6 0 -3.278431 2.444697 1.407153 22 6 0 2.403252 -1.186850 2.393771 23 6 0 -5.659428 -0.790777 -1.151135 24 6 0 3.963362 -0.574835 0.487435 25 6 0 -2.968104 3.607901 -0.299664 26 6 0 5.148901 -0.668091 1.227486 27 6 0 4.018641 -0.123165 -0.836937 28 6 0 6.363525 -0.309271 0.665107 29 6 0 5.229489 0.236590 -1.409435 30 6 0 6.405815 0.145880 -0.657917 31 6 0 7.664664 0.517252 -1.246601 32 1 0 -1.528615 -1.982825 1.041181 33 1 0 -0.322132 1.130775 1.103909 34 1 0 -1.694212 0.405369 1.982296 35 1 0 -0.109018 -2.071966 -1.670147 36 1 0 -1.764323 -2.646633 -1.366354 37 1 0 -0.385600 -3.463929 -0.603932 38 1 0 -1.010278 1.228963 -1.350764 39 1 0 -2.700477 0.008088 -2.562265 40 1 0 -5.980410 -1.215601 0.944477 41 1 0 -5.107699 -0.334446 -3.168002 42 1 0 -3.645382 1.993880 2.318779 43 1 0 3.080913 -1.155004 3.233777 44 1 0 -3.090117 4.364781 -1.060800 45 1 0 5.128693 -1.036325 2.247681 46 1 0 3.098651 -0.057636 -1.406059 47 1 0 7.280420 -0.384367 1.238776 48 1 0 5.271327 0.588661 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430953 0.000000 3 F 8.725198 4.679013 0.000000 4 O 4.541231 4.239942 6.293880 0.000000 5 N 4.970459 3.352055 6.051200 2.988021 0.000000 6 N 2.561593 5.333108 8.680153 3.081199 4.857615 7 N 5.886865 4.478107 6.308901 2.866073 1.348680 8 N 7.036569 4.487999 5.890091 4.818914 2.187143 9 N 9.348778 12.825648 15.730312 9.491537 11.204169 10 C 3.804048 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347735 2.385730 3.818253 12 C 3.567253 2.871538 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828646 14 C 3.955735 4.168075 6.375933 2.801962 5.006602 15 C 1.746457 4.157701 7.814459 2.987090 4.300974 16 C 5.213288 1.352832 3.584427 3.724948 3.277725 17 C 6.213515 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246536 9.936690 4.327778 5.673021 19 C 6.521833 2.337722 2.341901 4.861447 4.316159 20 C 7.363716 4.107708 2.351667 4.142936 4.603383 21 C 5.810725 3.370395 5.781600 4.225931 1.342660 22 C 1.716613 5.994365 10.117535 5.054008 5.814343 23 C 7.468280 3.589690 1.338743 4.991845 4.858808 24 C 3.983087 7.625219 11.091287 5.126801 6.668609 25 C 7.005997 4.983860 6.182778 4.081648 2.085677 26 C 4.704224 8.717169 12.396077 6.497959 7.813905 27 C 4.970675 8.035782 11.017157 4.839335 6.748354 28 C 6.078994 9.989657 13.496755 7.423087 8.851858 29 C 6.288893 9.399204 12.237396 6.018562 7.924060 30 C 6.759240 10.295614 13.424644 7.217027 8.900559 31 C 8.193569 11.693772 14.689947 8.454184 10.159398 32 H 2.793048 2.401399 6.053968 3.302403 4.046908 33 H 3.273004 3.866162 7.412157 2.532085 2.078996 34 H 3.201770 2.278619 6.433684 3.348216 2.061010 35 H 4.394173 4.992196 6.928201 2.493340 5.182819 36 H 4.823981 3.995753 5.445694 3.096329 5.134609 37 H 3.898081 4.705835 7.069246 3.826665 5.915918 38 H 5.159423 4.537553 6.335161 0.973319 2.545547 39 H 6.413118 4.488339 4.495940 2.344114 3.920998 40 H 6.937521 2.580947 2.606814 5.831341 4.982275 41 H 8.317333 5.190557 2.588443 4.773349 5.437265 42 H 5.662984 2.947779 5.835493 4.871925 2.129291 43 H 2.453563 6.799078 11.075761 6.086047 6.610892 44 H 7.964215 5.983759 6.602420 4.685640 3.126261 45 H 4.431680 8.693519 12.633893 6.992580 8.051749 46 H 4.896171 7.407452 10.088246 3.904054 6.071494 47 H 6.783162 10.854163 14.494490 8.465392 9.768400 48 H 7.114334 9.875745 12.356805 6.181918 8.235079 6 7 8 9 10 6 N 0.000000 7 N 5.212124 0.000000 8 N 7.032596 2.254814 0.000000 9 N 7.611741 10.911908 12.996033 0.000000 10 C 3.206483 2.970234 4.412270 10.354784 0.000000 11 C 2.485787 4.469583 5.834696 10.038854 1.555997 12 C 3.569758 2.425881 3.601391 10.417789 1.547634 13 C 4.644312 3.297044 4.152926 11.783488 1.531778 14 C 2.988675 5.398567 6.898143 10.051471 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533103 16 C 5.509372 4.078713 4.235963 12.894626 2.562436 17 C 5.449877 3.632748 4.539899 12.152336 2.550116 18 C 1.380113 6.082286 7.829505 6.863217 4.398395 19 C 6.835768 4.971768 4.698963 14.187450 3.855052 20 C 6.786999 4.601452 4.976366 13.505057 3.841220 21 C 6.082142 2.198691 1.321003 12.465520 3.526739 22 C 2.314746 6.482528 7.927555 7.765676 4.756231 23 C 7.360145 5.165632 5.030617 14.438605 4.321718 24 C 2.458448 6.848643 8.758762 5.388414 5.515464 25 C 6.518695 1.322225 1.354963 12.060117 4.072532 26 C 3.738029 8.048896 9.870702 4.831503 6.806501 27 C 2.836374 6.658954 8.752494 4.834542 5.568431 28 C 4.875074 8.933304 10.843981 3.508624 7.908350 29 C 4.220648 7.700045 9.833833 3.510803 6.867612 30 C 5.067735 8.777218 10.827027 2.596134 7.934668 31 C 6.472091 9.932706 12.007765 1.157674 9.263658 32 H 3.327948 4.937270 5.916332 10.937768 2.141638 33 H 3.006839 2.718387 4.206228 9.438038 2.157383 34 H 3.968766 3.301610 3.915497 11.020838 2.200227 35 H 2.738800 5.326824 7.091088 9.249822 2.805835 36 H 4.026974 5.484561 6.791633 11.007372 2.764860 37 H 3.217824 6.406399 7.851398 10.085449 3.493748 38 H 3.786506 2.055904 4.156791 9.704293 1.936180 39 H 5.210832 3.594013 4.926269 11.438446 2.719753 40 H 7.578235 5.772062 5.174952 15.036618 4.716178 41 H 7.525488 5.220670 5.626799 13.909485 4.717080 42 H 6.379034 3.225955 2.153001 13.021726 3.915783 43 H 3.357013 7.311815 8.652273 7.729788 5.766783 44 H 7.255076 2.101721 2.149502 12.309357 4.911051 45 H 4.091188 8.448481 10.111638 5.636385 7.096108 46 H 2.459708 5.889122 8.046472 5.656261 4.778721 47 H 5.841221 9.893345 11.741362 3.485128 8.892284 48 H 4.856232 7.842376 10.040250 3.488464 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899693 3.067917 0.000000 15 C 1.507002 2.880425 3.858198 2.488045 0.000000 16 C 3.171037 3.063779 1.393136 3.862201 4.489369 17 C 3.541657 3.664614 1.395375 3.579302 4.885265 18 C 3.669507 4.401283 5.874584 4.267441 2.215918 19 C 4.442843 4.372986 2.449217 4.875429 5.823861 20 C 4.716279 4.820087 2.436296 4.643594 6.140056 21 C 4.798673 2.529243 3.432155 6.006239 5.384724 22 C 3.914215 4.489166 6.154690 4.777219 2.434979 23 C 5.055180 5.077906 2.789943 5.175284 6.508500 24 C 4.935917 5.541412 7.011359 5.306243 3.583362 25 C 5.598214 3.471737 4.012772 6.513970 6.175299 26 C 6.157355 6.691122 8.309983 6.564091 4.720332 27 C 5.214327 5.781977 7.010295 5.352229 4.120678 28 C 7.350064 7.825131 9.412477 7.635545 5.970015 29 C 6.577106 7.061057 8.283009 6.617967 5.506418 30 C 7.530211 7.986229 9.400737 7.658892 6.298234 31 C 8.913863 9.322439 10.708515 8.970382 7.718612 32 H 1.095456 2.815516 2.635174 2.162195 2.118054 33 H 2.857971 1.092922 3.454301 4.178198 2.633795 34 H 2.720568 1.090066 2.898677 4.204957 3.016082 35 H 2.157289 4.159184 3.523921 1.090369 2.728184 36 H 2.170188 4.240186 2.699542 1.092437 3.442273 37 H 2.162968 4.697367 4.014533 1.092069 2.724490 38 H 3.225057 2.442234 2.695897 3.756331 3.746045 39 H 3.721825 3.918865 2.131423 3.557608 4.902527 40 H 5.163575 5.044020 3.425808 5.672602 6.474492 41 H 5.596005 5.740929 3.423491 5.335052 6.995183 42 H 4.941373 2.862582 3.749801 6.234492 5.516270 43 H 4.949678 5.347212 7.150619 5.826810 3.494811 44 H 6.458227 4.454671 4.800714 7.240629 7.035145 45 H 6.334907 6.869247 8.579229 6.860183 4.840888 46 H 4.563468 5.166536 6.154564 4.605423 3.714911 47 H 8.289814 8.737279 10.402398 8.606102 6.867350 48 H 7.047251 7.494779 8.532632 6.957074 6.143609 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624509 6.766030 0.000000 19 C 1.383674 2.788895 7.982460 0.000000 20 C 2.755009 1.391783 8.104566 2.427062 0.000000 21 C 3.395007 4.195802 6.843999 4.125571 4.816394 22 C 6.639124 7.242891 1.368139 7.993682 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898994 7.743044 1.474997 9.247833 9.114471 25 C 4.527857 4.169444 7.365603 5.127923 4.803216 26 C 9.115096 9.104222 2.508727 10.477571 10.471192 27 C 8.082059 7.508639 2.482250 9.381055 8.882721 28 C 10.308590 10.096290 3.779179 11.663055 11.475360 29 C 9.404228 8.678867 3.761690 10.685209 10.040860 30 C 10.438471 9.906811 4.267106 11.757769 11.281203 31 C 11.791804 11.131919 5.705549 13.095931 12.495387 32 H 2.764041 3.830449 4.316202 3.979242 4.793514 33 H 4.121997 4.472104 3.631356 5.449171 5.724153 34 H 2.942709 4.213790 4.647505 4.232419 5.214407 35 H 4.574251 3.785110 4.058068 5.594663 4.950644 36 H 3.412995 2.945405 5.332022 4.188516 3.798602 37 H 4.592686 4.580771 4.295312 5.549313 5.534439 38 H 3.968441 2.870967 4.904333 5.021764 4.184542 39 H 3.353083 1.083707 6.545750 3.872542 2.150235 40 H 2.153773 3.871438 8.645619 1.082586 3.412066 41 H 3.837989 2.167713 8.870525 3.398951 1.083164 42 H 3.325151 4.699162 7.065734 3.990049 5.210916 43 H 7.553102 8.277432 2.212197 8.898647 9.537214 44 H 5.402709 4.690352 8.109733 5.874986 5.208126 45 H 9.240985 9.497510 2.735850 10.605845 10.838475 46 H 7.309117 6.540191 2.667730 8.563910 7.904006 47 H 11.246859 11.131134 4.656918 12.609891 12.508638 48 H 9.742286 8.761522 4.632128 10.968205 10.089500 21 22 23 24 25 21 C 0.000000 22 C 6.814916 0.000000 23 C 4.762591 8.816463 0.000000 24 C 7.899812 2.538233 9.763689 0.000000 25 C 2.088676 7.687372 5.226528 8.133881 0.000000 26 C 8.985636 3.027858 11.067649 1.400670 9.300649 27 C 8.054633 3.765419 9.706154 1.400365 7.938773 28 C 10.054964 4.409330 12.168893 2.421337 10.166332 29 C 9.230038 4.947542 10.940324 2.420662 8.932964 30 C 10.165318 5.206676 12.111592 2.792281 9.999214 31 C 11.424044 6.621082 13.388483 4.230741 11.113260 32 H 4.774803 4.233516 4.826058 5.696568 5.926737 33 H 3.249316 3.803005 6.104450 4.653450 3.886816 34 H 2.645638 4.415165 5.193466 5.933258 4.133564 35 H 6.317848 4.859049 5.719953 4.845703 6.504881 36 H 5.992204 5.799843 4.319995 6.366730 6.458027 37 H 6.879303 4.684976 5.937881 5.333987 7.534765 38 H 3.772086 5.613366 5.072849 5.600871 3.255340 39 H 4.693333 7.213752 3.374146 7.351682 4.260239 40 H 4.573023 8.508059 2.162196 9.974872 5.821344 41 H 5.657023 9.384791 2.140186 9.782850 5.324221 42 H 1.081181 6.834371 4.883748 8.236814 3.149606 43 H 7.532307 1.079745 9.785380 2.942398 8.471190 44 H 3.132567 8.540010 5.761015 8.749195 1.080316 45 H 9.138039 2.733502 11.313523 2.160888 9.675533 46 H 7.405607 4.024601 8.792407 2.144887 7.173966 47 H 10.932580 5.075900 13.164972 3.406415 11.105730 48 H 9.555015 5.889520 11.091898 3.405840 9.031044 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385760 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808265 6.144731 8.076391 7.523516 8.388892 33 H 5.760503 4.917474 6.853049 6.159298 7.024195 34 H 6.967801 6.392504 8.195903 7.711676 8.523408 35 H 6.165457 4.640003 7.103120 5.822118 6.956040 36 H 7.644299 6.331733 8.697816 7.564934 8.663207 37 H 6.465409 5.532841 7.557315 6.772880 7.691356 38 H 6.941302 5.232809 7.797620 6.318460 7.526722 39 H 8.742550 6.938338 9.626670 8.016582 9.304305 40 H 11.146364 10.215081 12.380316 11.546064 12.563434 41 H 11.163758 9.421708 12.094724 10.501242 11.793738 42 H 9.252914 8.554395 10.402757 9.785243 10.644359 43 H 2.922134 4.302876 4.253101 5.302106 5.281340 44 H 9.922070 8.409888 10.686294 9.294049 10.398758 45 H 1.084805 3.403079 2.134937 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150996 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348066 3.339767 0.000000 34 H 9.900851 2.572273 1.783362 0.000000 35 H 8.204485 3.061781 4.242446 4.689388 0.000000 36 H 9.946371 2.508471 4.738241 4.531345 1.778361 37 H 9.003864 2.491295 4.902250 4.834512 1.775070 38 H 8.704711 4.038026 2.551197 3.500765 3.436627 39 H 10.460706 4.280400 4.511960 4.671556 3.440663 40 H 13.928088 4.518458 6.127562 4.698522 6.484047 41 H 12.944127 5.765780 6.580103 6.222925 5.499942 42 H 11.950293 4.682642 3.642094 2.538435 6.704364 43 H 6.624274 5.171123 4.619722 5.177140 5.921566 44 H 11.423805 6.866492 4.775616 5.185164 7.119688 45 H 4.588546 6.831637 5.976289 6.978606 6.622352 46 H 4.604823 5.577359 4.406134 5.887857 3.796894 47 H 2.671640 8.955067 7.753234 9.039941 8.118720 48 H 2.672689 8.057866 6.640635 8.249649 6.050673 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948300 4.792830 0.000000 39 H 3.058453 4.609624 2.411440 0.000000 40 H 5.016292 6.225308 5.995518 4.955059 0.000000 41 H 4.446382 6.218227 4.747153 2.505786 4.295409 42 H 6.217150 6.996863 4.581966 5.353579 4.200218 43 H 6.845617 5.663555 6.590838 8.268697 9.346237 44 H 7.142200 8.295290 3.774011 4.624606 6.596635 45 H 7.947831 6.665762 7.467751 9.247826 11.186718 46 H 5.509355 4.938243 4.306007 5.913630 9.449617 47 H 9.680492 8.464463 8.834264 10.687387 13.290116 48 H 7.817131 7.195398 6.406413 7.993945 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137120 0.000000 43 H 10.426383 7.483029 0.000000 44 H 5.531154 4.165459 9.327005 0.000000 45 H 11.601982 9.282865 2.275934 10.376264 0.000000 46 H 8.397931 7.972773 4.767873 7.614317 4.292869 47 H 13.148676 11.233682 4.712725 11.635743 2.464319 48 H 10.445811 10.201569 6.321621 9.276784 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891407 0.0619908 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3177517049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1618 868. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000409 -0.000003119 -0.000001492 2 9 0.000000003 -0.000002317 -0.000000996 3 9 0.000000255 0.000001235 -0.000001077 4 8 0.000000031 0.000001417 0.000000670 5 7 0.000000331 -0.000000733 0.000002783 6 7 0.000000065 -0.000000270 -0.000001479 7 7 -0.000000397 0.000000587 0.000003186 8 7 -0.000000487 -0.000001595 0.000004193 9 7 0.000000126 0.000002695 0.000001094 10 6 -0.000000071 0.000000065 -0.000000474 11 6 0.000000231 -0.000000617 -0.000001740 12 6 -0.000000394 -0.000001499 0.000000969 13 6 0.000000422 0.000000425 -0.000000072 14 6 0.000000325 0.000001226 -0.000002690 15 6 -0.000000243 -0.000000904 -0.000001572 16 6 -0.000000227 -0.000000979 -0.000000948 17 6 -0.000000043 0.000001806 -0.000000172 18 6 0.000000234 -0.000001178 -0.000000957 19 6 0.000000218 -0.000000566 -0.000000925 20 6 0.000000072 0.000002123 -0.000000362 21 6 -0.000000840 -0.000001789 0.000003204 22 6 -0.000000246 -0.000002415 -0.000001160 23 6 -0.000000133 0.000000835 -0.000001200 24 6 0.000000031 -0.000000265 -0.000000529 25 6 0.000000201 0.000000181 0.000003771 26 6 -0.000000339 -0.000001246 -0.000000406 27 6 -0.000000034 0.000001119 0.000000543 28 6 0.000000532 -0.000000159 -0.000000352 29 6 -0.000000018 0.000002173 0.000000201 30 6 -0.000000214 0.000001093 0.000000664 31 6 0.000000070 0.000001926 0.000001032 32 1 0.000000070 -0.000001420 -0.000002282 33 1 -0.000000139 -0.000001346 0.000001341 34 1 0.000000041 -0.000002428 0.000000609 35 1 0.000000098 0.000001847 -0.000002259 36 1 0.000000154 0.000001464 -0.000003025 37 1 0.000000249 0.000000630 -0.000003872 38 1 -0.000000072 0.000001391 0.000001494 39 1 -0.000000020 0.000002720 0.000000005 40 1 -0.000000004 -0.000001535 -0.000001525 41 1 0.000000096 0.000003283 -0.000000290 42 1 0.000000006 -0.000003132 0.000002418 43 1 -0.000000044 -0.000003551 -0.000001135 44 1 -0.000000237 0.000000959 0.000005108 45 1 -0.000000013 -0.000002250 -0.000001139 46 1 -0.000000088 0.000001843 0.000000128 47 1 -0.000000042 -0.000000900 -0.000000319 48 1 0.000000076 0.000003168 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005108 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000109 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 14 107 DE= -3.64D-12 DEPred=-4.40D-11 R= 8.27D-02 Trust test= 8.27D-02 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00217 0.00286 0.00394 0.00610 0.00732 Eigenvalues --- 0.00890 0.01094 0.01286 0.01468 0.01516 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02238 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02318 0.02479 Eigenvalues --- 0.02509 0.02782 0.02842 0.03847 0.04073 Eigenvalues --- 0.04787 0.04907 0.05230 0.05547 0.05651 Eigenvalues --- 0.05724 0.05905 0.06136 0.06692 0.06971 Eigenvalues --- 0.07645 0.08282 0.08307 0.09289 0.12667 Eigenvalues --- 0.14645 0.15586 0.15932 0.15997 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16016 Eigenvalues --- 0.16058 0.16099 0.16191 0.16437 0.17354 Eigenvalues --- 0.17695 0.19580 0.21167 0.22027 0.22295 Eigenvalues --- 0.22641 0.22992 0.23455 0.24062 0.24110 Eigenvalues --- 0.24429 0.24694 0.24940 0.25013 0.25223 Eigenvalues --- 0.25650 0.25915 0.26093 0.26602 0.27758 Eigenvalues --- 0.28615 0.29019 0.29391 0.30398 0.31651 Eigenvalues --- 0.32649 0.33533 0.34080 0.34432 0.34502 Eigenvalues --- 0.34569 0.34578 0.34745 0.35020 0.35256 Eigenvalues --- 0.35473 0.35488 0.35546 0.35593 0.35627 Eigenvalues --- 0.35705 0.35878 0.36035 0.36152 0.36353 Eigenvalues --- 0.37584 0.40165 0.41036 0.42292 0.42625 Eigenvalues --- 0.43055 0.44060 0.44796 0.45962 0.46655 Eigenvalues --- 0.46684 0.46800 0.47502 0.47555 0.47818 Eigenvalues --- 0.48106 0.49691 0.50285 0.50984 0.52654 Eigenvalues --- 0.52936 0.53882 0.56229 0.57113 0.62476 Eigenvalues --- 0.64806 0.69317 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.31176953D-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: 0.41638 0.58362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30032 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 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2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 -0.00001 -0.00000 -0.00001 3.12557 D5 -2.88203 -0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.125218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571583 2.611211 2 9 0 -3.549521 -0.897122 1.751078 3 9 0 -6.947295 -0.978527 -1.464769 4 8 0 -0.786413 0.288434 -1.238371 5 7 0 -2.180520 2.002256 0.773481 6 7 0 1.563255 -1.046935 0.241366 7 7 0 -1.974245 2.736709 -0.338710 8 7 0 -3.798857 3.473465 0.762275 9 7 0 8.678224 0.816133 -1.719452 10 6 0 -1.504054 -0.188475 -0.127713 11 6 0 -0.870763 -1.550159 0.279576 12 6 0 -1.369831 0.828202 1.031391 13 6 0 -2.977508 -0.400399 -0.488773 14 6 0 -0.778386 -2.495465 -0.920800 15 6 0 0.492170 -1.365275 0.895439 16 6 0 -3.933657 -0.749682 0.462336 17 6 0 -3.426577 -0.254429 -1.801823 18 6 0 2.659910 -0.941225 1.072560 19 6 0 -5.271457 -0.949376 0.170840 20 6 0 -4.760810 -0.446794 -2.148056 21 6 0 -3.278463 2.444682 1.407136 22 6 0 2.403258 -1.186822 2.393778 23 6 0 -5.659420 -0.790782 -1.151144 24 6 0 3.963368 -0.574835 0.487433 25 6 0 -2.968127 3.607888 -0.299678 26 6 0 5.148915 -0.668147 1.227465 27 6 0 4.018638 -0.123118 -0.836923 28 6 0 6.363539 -0.309332 0.665082 29 6 0 5.229486 0.236633 -1.409424 30 6 0 6.405820 0.145869 -0.657924 31 6 0 7.664670 0.517234 -1.246612 32 1 0 -1.528611 -1.982815 1.041198 33 1 0 -0.322139 1.130789 1.103919 34 1 0 -1.694217 0.405379 1.982306 35 1 0 -0.109017 -2.071964 -1.670132 36 1 0 -1.764320 -2.646633 -1.366333 37 1 0 -0.385594 -3.463923 -0.603910 38 1 0 -1.010276 1.228969 -1.350754 39 1 0 -2.700464 0.008085 -2.562261 40 1 0 -5.980414 -1.215600 0.944466 41 1 0 -5.107681 -0.334454 -3.168010 42 1 0 -3.645420 1.993858 2.318757 43 1 0 3.080920 -1.154961 3.233782 44 1 0 -3.090141 4.364764 -1.060818 45 1 0 5.128712 -1.036424 2.247644 46 1 0 3.098641 -0.057548 -1.406029 47 1 0 7.280441 -0.384472 1.238734 48 1 0 5.271319 0.588742 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970451 3.352052 6.051197 2.988021 0.000000 6 N 2.561594 5.333118 8.680152 3.081196 4.857629 7 N 5.886854 4.478106 6.308900 2.866075 1.348681 8 N 7.036566 4.487975 5.890044 4.818903 2.187143 9 N 9.348777 12.825660 15.730305 9.491536 11.204192 10 C 3.804043 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125303 6.347735 2.385729 3.818254 12 C 3.567245 2.871539 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168072 6.375927 2.801965 5.006602 15 C 1.746457 4.157710 7.814460 2.987084 4.300978 16 C 5.213295 1.352832 3.584427 3.724948 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246549 9.936691 4.327772 5.673032 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603382 21 C 5.810723 3.370374 5.781568 4.225923 1.342661 22 C 1.716613 5.994378 10.117540 5.053997 5.814344 23 C 7.468287 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625232 11.091286 5.126797 6.668626 25 C 7.005989 4.983847 6.182752 4.081641 2.085677 26 C 4.704224 8.717189 12.396078 6.497962 7.813947 27 C 4.970672 8.035786 11.017150 4.839323 6.748346 28 C 6.078994 9.989677 13.496755 7.423090 8.851900 29 C 6.288891 9.399209 12.237388 6.018552 7.924057 30 C 6.759238 10.295627 13.424640 7.217025 8.900580 31 C 8.193567 11.693786 14.689942 8.454183 10.159420 32 H 2.793052 2.401403 6.053974 3.302403 4.046906 33 H 3.272994 3.866165 7.412156 2.532082 2.078995 34 H 3.201765 2.278624 6.433688 3.348215 2.061010 35 H 4.394177 4.992193 6.928190 2.493343 5.182821 36 H 4.823985 3.995746 5.445686 3.096336 5.134608 37 H 3.898089 4.705834 7.069242 3.826667 5.915917 38 H 5.159412 4.537553 6.335159 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920999 40 H 6.937534 2.580947 2.606813 5.831341 4.982271 41 H 8.317333 5.190557 2.588443 4.773348 5.437264 42 H 5.662984 2.947748 5.835454 4.871915 2.129291 43 H 2.453563 6.799091 11.075767 6.086034 6.610888 44 H 7.964206 5.983747 6.602392 4.685633 3.126261 45 H 4.431680 8.693544 12.633895 6.992586 8.051808 46 H 4.896167 7.407447 10.088235 3.904031 6.071458 47 H 6.783163 10.854188 14.494492 8.465399 9.768455 48 H 7.114331 9.875745 12.356794 6.181905 8.235060 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911927 12.996073 0.000000 10 C 3.206487 2.970236 4.412256 10.354789 0.000000 11 C 2.485787 4.469585 5.834683 10.038854 1.555997 12 C 3.569772 2.425880 3.601389 10.417807 1.547634 13 C 4.644313 3.297045 4.152897 11.783489 1.531778 14 C 2.988670 5.398569 6.898123 10.051467 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533103 16 C 5.509376 4.078713 4.235930 12.894632 2.562437 17 C 5.449872 3.632750 4.539866 12.152329 2.550115 18 C 1.380113 6.082292 7.829523 6.863216 4.398396 19 C 6.835771 4.971767 4.698922 14.187453 3.855052 20 C 6.786995 4.601453 4.976325 13.505048 3.841220 21 C 6.082157 2.198691 1.321003 12.465556 3.526727 22 C 2.314747 6.482524 7.927565 7.765673 4.756228 23 C 7.360144 5.165632 5.030573 14.438600 4.321718 24 C 2.458449 6.848655 8.758790 5.388414 5.515468 25 C 6.518706 1.322225 1.354963 12.060147 4.072524 26 C 3.738025 8.048935 9.870763 4.831504 6.806511 27 C 2.836380 6.658939 8.752488 4.834542 5.568427 28 C 4.875072 8.933342 10.844044 3.508624 7.908360 29 C 4.220652 7.700035 9.833835 3.510802 6.867609 30 C 5.067735 8.777234 10.827063 2.596134 7.934672 31 C 6.472091 9.932725 12.007804 1.157675 9.263663 32 H 3.327948 4.937271 5.916317 10.937768 2.141638 33 H 3.006857 2.718384 4.206235 9.438060 2.157383 34 H 3.968780 3.301610 3.915499 11.020856 2.200229 35 H 2.738795 5.326827 7.091071 9.249819 2.805835 36 H 4.026970 5.484564 6.791605 11.007369 2.764861 37 H 3.217815 6.406401 7.851380 10.085441 3.493748 38 H 3.786508 2.055906 4.156782 9.704298 1.936180 39 H 5.210824 3.594017 4.926242 11.438435 2.719753 40 H 7.578240 5.772060 5.174912 15.036624 4.716179 41 H 7.525480 5.220671 5.626758 13.909470 4.717079 42 H 6.379049 3.225955 2.153001 13.021765 3.915768 43 H 3.357013 7.311804 8.652282 7.729784 5.766779 44 H 7.255085 2.101720 2.149503 12.309386 4.911043 45 H 4.091180 8.448536 10.111721 5.636387 7.096121 46 H 2.459717 5.889076 8.046432 5.656262 4.778707 47 H 5.841218 9.893397 11.741445 3.485127 8.892297 48 H 4.856239 7.842348 10.040231 3.488462 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401293 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875424 5.823865 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798663 2.529243 3.432132 6.006224 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055180 5.077907 2.789943 5.175277 6.508502 24 C 4.935917 5.541427 7.011360 5.306238 3.583362 25 C 5.598207 3.471736 4.012756 6.513960 6.175298 26 C 6.157350 6.691155 8.309989 6.564071 4.720329 27 C 5.214332 5.781972 7.010289 5.352242 4.120681 28 C 7.350061 7.825163 9.412483 7.635528 5.970013 29 C 6.577110 7.061056 8.283004 6.617978 5.506420 30 C 7.530211 7.986245 9.400738 7.658888 6.298234 31 C 8.913864 9.322457 10.708516 8.970378 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720569 1.090066 2.898680 4.204957 3.016087 35 H 2.157289 4.159187 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442235 2.695896 3.756333 3.746041 39 H 3.721823 3.918866 2.131423 3.557603 4.902521 40 H 5.163578 5.044021 3.425809 5.672598 6.474499 41 H 5.596004 5.740929 3.423491 5.335046 6.995179 42 H 4.941360 2.862581 3.749773 6.234471 5.516271 43 H 4.949678 5.347209 7.150618 5.826813 3.494812 44 H 6.458221 4.454670 4.800698 7.240619 7.035143 45 H 6.334897 6.869291 8.579237 6.860149 4.840881 46 H 4.563477 5.166509 6.154551 4.605456 3.714916 47 H 8.289809 8.737321 10.402406 8.606078 6.867347 48 H 7.047259 7.494767 8.532624 6.957097 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394980 4.195778 6.844018 4.125540 4.816366 22 C 6.639131 7.242886 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743038 1.474997 9.247837 9.114465 25 C 4.527840 4.169425 7.365614 5.127901 4.803193 26 C 9.115108 9.104220 2.508727 10.477580 10.471188 27 C 8.082058 7.508628 2.482250 9.381052 8.882710 28 C 10.308602 10.096287 3.779179 11.663064 11.475355 29 C 9.404227 8.678856 3.761690 10.685207 10.040849 30 C 10.438476 9.906805 4.267105 11.757772 11.281195 31 C 11.791809 11.131913 5.705548 13.095934 12.495379 32 H 2.764045 3.830452 4.316202 3.979248 4.793518 33 H 4.121998 4.472103 3.631370 5.449171 5.724151 34 H 2.942714 4.213793 4.647517 4.232424 5.214411 35 H 4.574245 3.785100 4.058065 5.594655 4.950632 36 H 3.412986 2.945401 5.332019 4.188507 3.798596 37 H 4.592683 4.580767 4.295306 5.549310 5.534434 38 H 3.968440 2.870966 4.904330 5.021762 4.184540 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325115 4.699134 7.065756 3.990009 5.210882 43 H 7.553109 8.277427 2.212197 8.898656 9.537212 44 H 5.402692 4.690333 8.109742 5.874964 5.208101 45 H 9.241000 9.497509 2.735849 10.605857 10.838473 46 H 7.309108 6.540175 2.667728 8.563902 7.903992 47 H 11.246874 11.131134 4.656919 12.609903 12.508635 48 H 9.742281 8.761509 4.632127 10.968199 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762560 8.816467 0.000000 24 C 7.899838 2.538231 9.763688 0.000000 25 C 2.088677 7.687374 5.226504 8.133900 0.000000 26 C 8.985693 3.027861 11.067652 1.400670 9.300699 27 C 8.054630 3.765414 9.706148 1.400365 7.938760 28 C 10.055020 4.409331 12.168895 2.421337 10.166384 29 C 9.230042 4.947538 10.940318 2.420662 8.932958 30 C 10.165351 5.206674 12.111589 2.792281 9.999240 31 C 11.424079 6.621080 13.388479 4.230740 11.113289 32 H 4.774790 4.233518 4.826064 5.696568 5.926729 33 H 3.249323 3.803005 6.104450 4.653470 3.886818 34 H 2.645640 4.415169 5.193471 5.933273 4.133565 35 H 6.317836 4.859050 5.719942 4.845699 6.504872 36 H 5.992182 5.799844 4.319987 6.366727 6.458013 37 H 6.879288 4.684978 5.937877 5.333979 7.534756 38 H 3.772080 5.613357 5.072847 5.600872 3.255334 39 H 4.693315 7.213744 3.374146 7.351672 4.260224 40 H 4.572993 8.508072 2.162196 9.974881 5.821323 41 H 5.656996 9.384786 2.140186 9.782841 5.324198 42 H 1.081181 6.834387 4.883710 8.236843 3.149606 43 H 7.532318 1.079745 9.785384 2.942396 8.471188 44 H 3.132568 8.540010 5.760990 8.749212 1.080316 45 H 9.138115 2.733509 11.313527 2.160887 9.675603 46 H 7.405573 4.024593 8.792396 2.144887 7.173919 47 H 10.932654 5.075904 13.164977 3.406416 11.105800 48 H 9.555000 5.889514 11.091888 3.405840 9.031017 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760544 4.917468 6.853089 6.159298 7.024215 34 H 6.967833 6.392501 8.195934 7.711677 8.523425 35 H 6.165438 4.640019 7.103104 5.822130 6.956037 36 H 7.644280 6.331746 8.697800 7.564945 8.663204 37 H 6.465376 5.532859 7.557287 6.772894 7.691347 38 H 6.941317 5.232794 7.797635 6.318448 7.526725 39 H 8.742543 6.938323 9.626663 8.016568 9.304294 40 H 11.146378 10.215081 12.380329 11.546065 12.563440 41 H 11.163750 9.421694 12.094714 10.501227 11.793725 42 H 9.252973 8.554395 10.402816 9.785250 10.644394 43 H 2.922140 4.302866 4.253104 5.302097 5.281335 44 H 9.922120 8.409872 10.686345 9.294040 10.398782 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348087 3.339766 0.000000 34 H 9.900868 2.572272 1.783362 0.000000 35 H 8.204482 3.061781 4.242453 4.689391 0.000000 36 H 9.946368 2.508470 4.738243 4.531344 1.778360 37 H 9.003856 2.491295 4.902253 4.834512 1.775070 38 H 8.704716 4.038027 2.551194 3.500766 3.436629 39 H 10.460696 4.280402 4.511959 4.671559 3.440653 40 H 13.928095 4.518465 6.127564 4.698528 6.484040 41 H 12.944114 5.765784 6.580101 6.222928 5.499928 42 H 11.950330 4.682624 3.642102 2.538435 6.704348 43 H 6.624269 5.171126 4.619716 5.177141 5.921568 44 H 11.423833 6.866485 4.775617 5.185165 7.119679 45 H 4.588547 6.831626 5.976345 6.978651 6.622320 46 H 4.604824 5.577368 4.406101 5.887836 3.796932 47 H 2.671638 8.955061 7.753284 9.039981 8.118696 48 H 2.672689 8.057874 6.640622 8.249640 6.050698 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058453 4.609620 2.411440 0.000000 40 H 5.016282 6.225305 5.995517 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295409 42 H 6.217120 6.996843 4.581959 5.353557 4.200178 43 H 6.845619 5.663560 6.590825 8.268687 9.346251 44 H 7.142186 8.295281 3.774005 4.624590 6.596613 45 H 7.947798 6.665710 7.467774 9.247820 11.186735 46 H 5.509386 4.938287 4.305970 5.913611 9.449611 47 H 9.680468 8.464423 8.834287 10.687382 13.290133 48 H 7.817154 7.195428 6.406392 7.993930 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137089 0.000000 43 H 10.426378 7.483045 0.000000 44 H 5.531129 4.165460 9.327001 0.000000 45 H 11.601974 9.282944 2.275955 10.376334 0.000000 46 H 8.397915 7.972744 4.767859 7.614265 4.292868 47 H 13.148668 11.233759 4.712733 11.635813 2.464321 48 H 10.445794 10.201559 6.321608 9.276752 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183916587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. 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 3.44D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000121 -0.000003044 -0.000001647 2 9 0.000000047 -0.000002316 -0.000000944 3 9 0.000000159 0.000001193 -0.000001120 4 8 0.000000005 0.000001358 0.000000508 5 7 0.000000010 -0.000000967 0.000002584 6 7 -0.000000035 -0.000000190 -0.000001109 7 7 -0.000000279 0.000000356 0.000003195 8 7 -0.000000258 -0.000001275 0.000004149 9 7 -0.000000043 0.000002629 0.000001251 10 6 0.000000041 0.000000033 -0.000000239 11 6 0.000000164 -0.000000453 -0.000001691 12 6 -0.000000196 -0.000001401 0.000001004 13 6 0.000000173 0.000000352 -0.000000319 14 6 0.000000235 0.000001051 -0.000002772 15 6 0.000000074 -0.000000993 -0.000001550 16 6 -0.000000069 -0.000000909 -0.000000833 17 6 -0.000000050 0.000001832 -0.000000320 18 6 0.000000054 -0.000001110 -0.000000985 19 6 0.000000036 -0.000000598 -0.000001090 20 6 0.000000062 0.000002123 -0.000000425 21 6 -0.000000481 -0.000001890 0.000002943 22 6 -0.000000024 -0.000002589 -0.000001153 23 6 0.000000037 0.000000896 -0.000001005 24 6 0.000000053 -0.000000298 -0.000000459 25 6 -0.000000146 0.000000104 0.000004120 26 6 -0.000000006 -0.000001106 -0.000000515 27 6 -0.000000006 0.000001236 0.000000128 28 6 0.000000090 -0.000000309 -0.000000137 29 6 -0.000000006 0.000002045 0.000000411 30 6 -0.000000103 0.000001166 0.000000512 31 6 0.000000106 0.000002011 0.000000819 32 1 0.000000090 -0.000001367 -0.000002220 33 1 -0.000000102 -0.000001329 0.000001407 34 1 -0.000000054 -0.000002451 0.000000603 35 1 0.000000151 0.000001897 -0.000002281 36 1 0.000000185 0.000001444 -0.000003007 37 1 0.000000251 0.000000653 -0.000003910 38 1 -0.000000067 0.000001460 0.000001539 39 1 0.000000029 0.000002756 0.000000079 40 1 0.000000054 -0.000001556 -0.000001426 41 1 0.000000094 0.000003291 -0.000000329 42 1 -0.000000137 -0.000003021 0.000002408 43 1 0.000000017 -0.000003559 -0.000001144 44 1 -0.000000290 0.000000983 0.000005151 45 1 0.000000011 -0.000002250 -0.000001011 46 1 -0.000000004 0.000001834 0.000000116 47 1 -0.000000012 -0.000000910 -0.000000211 48 1 0.000000017 0.000003188 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 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 14 108 DE= 4.09D-12 DEPred=-5.13D-11 R=-7.99D-02 Trust test=-7.99D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00191 0.00293 0.00396 0.00612 0.00735 Eigenvalues --- 0.00901 0.01093 0.01316 0.01468 0.01517 Eigenvalues --- 0.01746 0.01837 0.01937 0.02095 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02318 0.02486 Eigenvalues --- 0.02511 0.02789 0.02845 0.03850 0.04078 Eigenvalues --- 0.04765 0.04907 0.05230 0.05545 0.05651 Eigenvalues --- 0.05725 0.05908 0.06155 0.06762 0.06998 Eigenvalues --- 0.07651 0.08273 0.08318 0.09287 0.12679 Eigenvalues --- 0.14676 0.15630 0.15936 0.15997 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16017 Eigenvalues --- 0.16058 0.16105 0.16199 0.16453 0.17362 Eigenvalues --- 0.17692 0.19606 0.21179 0.22033 0.22297 Eigenvalues --- 0.22641 0.23056 0.23475 0.24064 0.24118 Eigenvalues --- 0.24423 0.24709 0.24941 0.25012 0.25226 Eigenvalues --- 0.25677 0.25910 0.26093 0.26603 0.27777 Eigenvalues --- 0.28647 0.29050 0.29393 0.30424 0.31640 Eigenvalues --- 0.32739 0.33438 0.34052 0.34431 0.34497 Eigenvalues --- 0.34564 0.34577 0.34703 0.35019 0.35260 Eigenvalues --- 0.35473 0.35488 0.35546 0.35588 0.35627 Eigenvalues --- 0.35705 0.35884 0.36026 0.36162 0.36354 Eigenvalues --- 0.37597 0.40194 0.40947 0.42297 0.42628 Eigenvalues --- 0.43057 0.44087 0.44923 0.45968 0.46665 Eigenvalues --- 0.46773 0.46829 0.47487 0.47550 0.47798 Eigenvalues --- 0.48104 0.49728 0.50311 0.51083 0.52739 Eigenvalues --- 0.52957 0.53884 0.56282 0.57161 0.62545 Eigenvalues --- 0.64796 0.69407 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.78982523D-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= 1.91439384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 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1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 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0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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-2.91260 D47 1.26082 0.00000 0.00000 -0.00000 -0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03555 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 -0.00000 -0.00000 1.86273 D64 -1.27691 0.00000 0.00000 0.00000 0.00000 -1.27690 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0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.019579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571581 2.611214 2 9 0 -3.549523 -0.897122 1.751078 3 9 0 -6.947293 -0.978526 -1.464773 4 8 0 -0.786411 0.288434 -1.238368 5 7 0 -2.180520 2.002257 0.773482 6 7 0 1.563255 -1.046935 0.241367 7 7 0 -1.974241 2.736711 -0.338708 8 7 0 -3.798861 3.473461 0.762268 9 7 0 8.678223 0.816134 -1.719455 10 6 0 -1.504054 -0.188475 -0.127711 11 6 0 -0.870763 -1.550159 0.279580 12 6 0 -1.369832 0.828202 1.031394 13 6 0 -2.977507 -0.400399 -0.488772 14 6 0 -0.778386 -2.495466 -0.920796 15 6 0 0.492170 -1.365275 0.895442 16 6 0 -3.933658 -0.749683 0.462336 17 6 0 -3.426575 -0.254428 -1.801822 18 6 0 2.659911 -0.941225 1.072560 19 6 0 -5.271457 -0.949376 0.170838 20 6 0 -4.760807 -0.446793 -2.148057 21 6 0 -3.278468 2.444679 1.407131 22 6 0 2.403259 -1.186819 2.393779 23 6 0 -5.659418 -0.790781 -1.151147 24 6 0 3.963368 -0.574835 0.487433 25 6 0 -2.968125 3.607887 -0.299681 26 6 0 5.148917 -0.668154 1.227461 27 6 0 4.018636 -0.123111 -0.836921 28 6 0 6.363540 -0.309339 0.665078 29 6 0 5.229483 0.236640 -1.409423 30 6 0 6.405819 0.145869 -0.657926 31 6 0 7.664669 0.517235 -1.246615 32 1 0 -1.528611 -1.982814 1.041202 33 1 0 -0.322140 1.130789 1.103923 34 1 0 -1.694220 0.405380 1.982308 35 1 0 -0.109018 -2.071965 -1.670128 36 1 0 -1.764321 -2.646633 -1.366328 37 1 0 -0.385595 -3.463924 -0.603905 38 1 0 -1.010273 1.228968 -1.350750 39 1 0 -2.700461 0.008086 -2.562260 40 1 0 -5.980415 -1.215600 0.944463 41 1 0 -5.107677 -0.334453 -3.168011 42 1 0 -3.645428 1.993854 2.318750 43 1 0 3.080922 -1.154957 3.233783 44 1 0 -3.090137 4.364763 -1.060821 45 1 0 5.128715 -1.036437 2.247639 46 1 0 3.098638 -0.057536 -1.406025 47 1 0 7.280444 -0.384484 1.238727 48 1 0 5.271315 0.588754 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970452 3.352054 6.051197 2.988021 0.000000 6 N 2.561594 5.333120 8.680151 3.081194 4.857630 7 N 5.886853 4.478109 6.308903 2.866075 1.348681 8 N 7.036568 4.487974 5.890036 4.818900 2.187143 9 N 9.348777 12.825662 15.730302 9.491533 11.204192 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567246 2.871540 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168070 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246551 9.936691 4.327769 5.673033 19 C 6.521845 2.337722 2.341901 4.861447 4.316157 20 C 7.363719 4.107708 2.351667 4.142936 4.603381 21 C 5.810726 3.370372 5.781561 4.225921 1.342661 22 C 1.716613 5.994381 10.117541 5.053994 5.814345 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625234 11.091285 5.126794 6.668627 25 C 7.005989 4.983848 6.182750 4.081639 2.085677 26 C 4.704224 8.717193 12.396078 6.497960 7.813951 27 C 4.970672 8.035786 11.017147 4.839319 6.748342 28 C 6.078994 9.989680 13.496754 7.423088 8.851903 29 C 6.288890 9.399209 12.237384 6.018549 7.924053 30 C 6.759238 10.295629 13.424637 7.217022 8.900580 31 C 8.193567 11.693787 14.689939 8.454180 10.159420 32 H 2.793052 2.401403 6.053976 3.302403 4.046907 33 H 3.272992 3.866165 7.412156 2.532081 2.078995 34 H 3.201767 2.278625 6.433688 3.348215 2.061011 35 H 4.394177 4.992192 6.928188 2.493343 5.182821 36 H 4.823985 3.995742 5.445684 3.096337 5.134607 37 H 3.898089 4.705832 7.069242 3.826667 5.915918 38 H 5.159410 4.537554 6.335160 0.973319 2.545548 39 H 6.413113 4.488340 4.495939 2.344114 3.920998 40 H 6.937538 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437263 42 H 5.662989 2.947743 5.835443 4.871912 2.129291 43 H 2.453564 6.799095 11.075769 6.086031 6.610888 44 H 7.964205 5.983749 6.602391 4.685631 3.126261 45 H 4.431681 8.693549 12.633896 6.992584 8.051814 46 H 4.896166 7.407446 10.088231 3.904025 6.071450 47 H 6.783164 10.854192 14.494492 8.465398 9.768460 48 H 7.114331 9.875745 12.356790 6.181901 8.235054 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611742 10.911923 12.996074 0.000000 10 C 3.206486 2.970237 4.412253 10.354788 0.000000 11 C 2.485787 4.469586 5.834681 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417808 1.547634 13 C 4.644312 3.297047 4.152892 11.783487 1.531778 14 C 2.988669 5.398570 6.898119 10.051468 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509377 4.078716 4.235926 12.894632 2.562437 17 C 5.449871 3.632752 4.539858 12.152325 2.550115 18 C 1.380113 6.082290 7.829525 6.863216 4.398396 19 C 6.835772 4.971771 4.698916 14.187452 3.855052 20 C 6.786993 4.601455 4.976316 13.505044 3.841220 21 C 6.082159 2.198692 1.321003 12.465559 3.526724 22 C 2.314747 6.482521 7.927568 7.765673 4.756227 23 C 7.360144 5.165635 5.030565 14.438597 4.321718 24 C 2.458449 6.848653 8.758792 5.388414 5.515467 25 C 6.518704 1.322225 1.354964 12.060144 4.072523 26 C 3.738025 8.048935 9.870770 4.831504 6.806511 27 C 2.836380 6.658931 8.752485 4.834542 5.568425 28 C 4.875072 8.933342 10.844050 3.508624 7.908360 29 C 4.220652 7.700028 9.833832 3.510803 6.867607 30 C 5.067736 8.777230 10.827064 2.596135 7.934671 31 C 6.472092 9.932721 12.007805 1.157675 9.263663 32 H 3.327948 4.937272 5.916314 10.937769 2.141638 33 H 3.006859 2.718383 4.206236 9.438062 2.157383 34 H 3.968782 3.301610 3.915499 11.020859 2.200229 35 H 2.738795 5.326828 7.091067 9.249819 2.805835 36 H 4.026969 5.484566 6.791600 11.007369 2.764861 37 H 3.217815 6.406402 7.851376 10.085442 3.493748 38 H 3.786505 2.055906 4.156779 9.704294 1.936180 39 H 5.210822 3.594018 4.926234 11.438431 2.719753 40 H 7.578241 5.772064 5.174907 15.036624 4.716180 41 H 7.525478 5.220672 5.626748 13.909464 4.717079 42 H 6.379051 3.225955 2.153001 13.021770 3.915764 43 H 3.357013 7.311801 8.652285 7.729783 5.766778 44 H 7.255083 2.101720 2.149503 12.309381 4.911042 45 H 4.091179 8.448539 10.111731 5.636387 7.096122 46 H 2.459718 5.889065 8.046423 5.656262 4.778703 47 H 5.841217 9.893399 11.741454 3.485127 8.892298 48 H 4.856240 7.842338 10.040224 3.488463 7.199231 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489375 17 C 3.541657 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401295 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820087 2.436296 4.643588 6.140054 21 C 4.798661 2.529243 3.432127 6.006220 5.384727 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175276 6.508503 24 C 4.935917 5.541428 7.011359 5.306238 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175297 26 C 6.157350 6.691159 8.309989 6.564069 4.720329 27 C 5.214332 5.781971 7.010287 5.352245 4.120681 28 C 7.350060 7.825167 9.412483 7.635526 5.970013 29 C 6.577111 7.061055 8.283002 6.617980 5.506421 30 C 7.530211 7.986247 9.400736 7.658888 6.298234 31 C 8.913864 9.322458 10.708515 8.970379 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695896 3.756334 3.746039 39 H 3.721824 3.918866 2.131423 3.557604 4.902521 40 H 5.163578 5.044022 3.425809 5.672596 6.474501 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941357 2.862580 3.749765 6.234466 5.516273 43 H 4.949678 5.347209 7.150618 5.826813 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035142 45 H 6.334895 6.869297 8.579238 6.860145 4.840880 46 H 4.563478 5.166505 6.154547 4.605461 3.714917 47 H 8.289809 8.737326 10.402407 8.606075 6.867347 48 H 7.047260 7.494764 8.532621 6.957100 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394976 4.195771 6.844021 4.125534 4.816358 22 C 6.639133 7.242886 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743036 1.474997 9.247838 9.114463 25 C 4.527840 4.169422 7.365613 5.127901 4.803190 26 C 9.115110 9.104218 2.508727 10.477582 10.471187 27 C 8.082056 7.508625 2.482250 9.381051 8.882706 28 C 10.308603 10.096285 3.779179 11.663065 11.475353 29 C 9.404226 8.678852 3.761690 10.685205 10.040845 30 C 10.438476 9.906802 4.267105 11.757772 11.281192 31 C 11.791809 11.131909 5.705548 13.095933 12.495375 32 H 2.764046 3.830454 4.316203 3.979249 4.793520 33 H 4.121998 4.472102 3.631371 5.449172 5.724151 34 H 2.942715 4.213792 4.647520 4.232424 5.214410 35 H 4.574243 3.785098 4.058064 5.594652 4.950631 36 H 3.412983 2.945402 5.332019 4.188504 3.798595 37 H 4.592681 4.580767 4.295306 5.549308 5.534434 38 H 3.968441 2.870966 4.904327 5.021763 4.184541 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325108 4.699125 7.065761 3.989999 5.210872 43 H 7.553111 8.277427 2.212197 8.898659 9.537212 44 H 5.402693 4.690330 8.109740 5.874965 5.208099 45 H 9.241003 9.497508 2.735849 10.605859 10.838472 46 H 7.309106 6.540171 2.667728 8.563899 7.903987 47 H 11.246876 11.131132 4.656919 12.609905 12.508634 48 H 9.742279 8.761505 4.632127 10.968197 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762553 8.816469 0.000000 24 C 7.899842 2.538231 9.763687 0.000000 25 C 2.088677 7.687373 5.226503 8.133899 0.000000 26 C 8.985701 3.027861 11.067652 1.400670 9.300702 27 C 8.054629 3.765413 9.706145 1.400365 7.938754 28 C 10.055028 4.409331 12.168894 2.421337 10.166386 29 C 9.230041 4.947537 10.940314 2.420662 8.932952 30 C 10.165354 5.206674 12.111587 2.792281 9.999238 31 C 11.424082 6.621080 13.388477 4.230741 11.113286 32 H 4.774788 4.233518 4.826066 5.696569 5.926728 33 H 3.249325 3.803004 6.104450 4.653471 3.886818 34 H 2.645640 4.415172 5.193471 5.933277 4.133565 35 H 6.317833 4.859050 5.719940 4.845699 6.504871 36 H 5.992177 5.799844 4.319985 6.366726 6.458011 37 H 6.879285 4.684979 5.937876 5.333979 7.534754 38 H 3.772078 5.613353 5.072848 5.600868 3.255332 39 H 4.693308 7.213742 3.374146 7.351669 4.260220 40 H 4.572988 8.508075 2.162195 9.974882 5.821324 41 H 5.656987 9.384786 2.140186 9.782838 5.324194 42 H 1.081181 6.834393 4.883700 8.236848 3.149607 43 H 7.532322 1.079745 9.785386 2.942396 8.471188 44 H 3.132568 8.540008 5.760989 8.749209 1.080316 45 H 9.138126 2.733510 11.313528 2.160887 9.675609 46 H 7.405566 4.024592 8.792392 2.144887 7.173907 47 H 10.932664 5.075905 13.164976 3.406416 11.105804 48 H 9.554996 5.889513 11.091884 3.405840 9.031007 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076388 7.523522 8.388892 33 H 5.760549 4.917467 6.853093 6.159297 7.024217 34 H 6.967839 6.392501 8.195939 7.711678 8.523427 35 H 6.165435 4.640021 7.103102 5.822132 6.956037 36 H 7.644278 6.331748 8.697798 7.564947 8.663204 37 H 6.465374 5.532863 7.557285 6.772897 7.691348 38 H 6.941315 5.232787 7.797632 6.318442 7.526721 39 H 8.742540 6.938319 9.626660 8.016563 9.304290 40 H 11.146381 10.215081 12.380331 11.546064 12.563441 41 H 11.163747 9.421690 12.094711 10.501222 11.793720 42 H 9.252983 8.554395 10.402825 9.785250 10.644399 43 H 2.922141 4.302865 4.253105 5.302096 5.281335 44 H 9.922121 8.409863 10.686345 9.294031 10.398778 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348089 3.339765 0.000000 34 H 9.900871 2.572271 1.783362 0.000000 35 H 8.204482 3.061781 4.242454 4.689392 0.000000 36 H 9.946368 2.508470 4.738244 4.531343 1.778360 37 H 9.003857 2.491294 4.902254 4.834512 1.775070 38 H 8.704712 4.038027 2.551193 3.500766 3.436630 39 H 10.460691 4.280404 4.511958 4.671559 3.440652 40 H 13.928095 4.518466 6.127564 4.698528 6.484037 41 H 12.944109 5.765786 6.580100 6.222928 5.499927 42 H 11.950336 4.682620 3.642105 2.538436 6.704344 43 H 6.624268 5.171126 4.619715 5.177143 5.921568 44 H 11.423828 6.866484 4.775616 5.185165 7.119677 45 H 4.588547 6.831625 5.976352 6.978658 6.622316 46 H 4.604824 5.577369 4.406096 5.887833 3.796938 47 H 2.671638 8.955061 7.753290 9.039988 8.118693 48 H 2.672689 8.057875 6.640619 8.249639 6.050702 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058455 4.609621 2.411440 0.000000 40 H 5.016279 6.225304 5.995518 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217112 6.996839 4.581957 5.353549 4.200169 43 H 6.845620 5.663561 6.590821 8.268686 9.346255 44 H 7.142185 8.295279 3.774004 4.624586 6.596615 45 H 7.947795 6.665704 7.467773 9.247818 11.186739 46 H 5.509390 4.938295 4.305961 5.913606 9.449609 47 H 9.680465 8.464420 8.834285 10.687379 13.290136 48 H 7.817157 7.195434 6.406385 7.993924 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137078 0.000000 43 H 10.426377 7.483053 0.000000 44 H 5.531125 4.165461 9.326999 0.000000 45 H 11.601972 9.282958 2.275958 10.376338 0.000000 46 H 8.397910 7.972740 4.767858 7.614252 4.292868 47 H 13.148665 11.233771 4.712734 11.635816 2.464322 48 H 10.445788 10.201556 6.321607 9.276739 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185071933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000003041 -0.000001666 2 9 0.000000037 -0.000002308 -0.000000995 3 9 0.000000089 0.000001176 -0.000001139 4 8 -0.000000021 0.000001400 0.000000483 5 7 -0.000000103 -0.000000996 0.000002389 6 7 0.000000018 -0.000000218 -0.000001044 7 7 -0.000000318 0.000000203 0.000003304 8 7 -0.000000349 -0.000001137 0.000004160 9 7 -0.000000044 0.000002617 0.000001254 10 6 -0.000000009 0.000000032 -0.000000159 11 6 0.000000109 -0.000000420 -0.000001683 12 6 -0.000000144 -0.000001331 0.000001049 13 6 0.000000047 0.000000318 -0.000000358 14 6 0.000000199 0.000001019 -0.000002787 15 6 0.000000075 -0.000000989 -0.000001534 16 6 0.000000049 -0.000000859 -0.000000881 17 6 0.000000033 0.000001821 -0.000000213 18 6 0.000000067 -0.000001073 -0.000000930 19 6 0.000000059 -0.000000601 -0.000001073 20 6 0.000000088 0.000002131 -0.000000475 21 6 -0.000000204 -0.000001948 0.000002961 22 6 0.000000013 -0.000002600 -0.000001224 23 6 0.000000058 0.000000902 -0.000000933 24 6 0.000000047 -0.000000307 -0.000000461 25 6 -0.000000100 0.000000054 0.000004155 26 6 -0.000000039 -0.000001055 -0.000000551 27 6 0.000000006 0.000001204 0.000000113 28 6 0.000000036 -0.000000314 -0.000000053 29 6 -0.000000078 0.000002001 0.000000407 30 6 -0.000000104 0.000001175 0.000000502 31 6 0.000000150 0.000002038 0.000000786 32 1 0.000000114 -0.000001352 -0.000002231 33 1 -0.000000135 -0.000001335 0.000001426 34 1 -0.000000058 -0.000002438 0.000000555 35 1 0.000000166 0.000001905 -0.000002291 36 1 0.000000207 0.000001438 -0.000003000 37 1 0.000000259 0.000000646 -0.000003919 38 1 -0.000000060 0.000001450 0.000001523 39 1 0.000000024 0.000002757 0.000000080 40 1 0.000000056 -0.000001559 -0.000001412 41 1 0.000000078 0.000003292 -0.000000364 42 1 -0.000000178 -0.000002996 0.000002412 43 1 0.000000012 -0.000003565 -0.000001158 44 1 -0.000000321 0.000000997 0.000005144 45 1 0.000000020 -0.000002242 -0.000000987 46 1 0.000000025 0.000001829 0.000000112 47 1 0.000000004 -0.000000907 -0.000000195 48 1 0.000000021 0.000003187 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000043 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 14 109 DE= -1.14D-11 DEPred=-1.02D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00147 0.00301 0.00409 0.00627 0.00735 Eigenvalues --- 0.00905 0.01092 0.01316 0.01468 0.01518 Eigenvalues --- 0.01746 0.01837 0.01937 0.02095 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02318 0.02487 Eigenvalues --- 0.02511 0.02788 0.02843 0.03848 0.04078 Eigenvalues --- 0.04760 0.04907 0.05227 0.05544 0.05651 Eigenvalues --- 0.05725 0.05907 0.06167 0.06797 0.07022 Eigenvalues --- 0.07656 0.08272 0.08331 0.09292 0.12680 Eigenvalues --- 0.14676 0.15630 0.15936 0.15997 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16016 Eigenvalues --- 0.16056 0.16111 0.16199 0.16476 0.17395 Eigenvalues --- 0.17681 0.19619 0.21178 0.22035 0.22298 Eigenvalues --- 0.22642 0.23085 0.23474 0.24063 0.24118 Eigenvalues --- 0.24428 0.24685 0.24941 0.25009 0.25225 Eigenvalues --- 0.25701 0.25909 0.26091 0.26617 0.27796 Eigenvalues --- 0.28692 0.29056 0.29398 0.30474 0.31645 Eigenvalues --- 0.32766 0.33467 0.34070 0.34434 0.34500 Eigenvalues --- 0.34571 0.34579 0.34718 0.35020 0.35262 Eigenvalues --- 0.35474 0.35489 0.35549 0.35592 0.35627 Eigenvalues --- 0.35705 0.35890 0.36033 0.36175 0.36358 Eigenvalues --- 0.37649 0.40202 0.40992 0.42303 0.42637 Eigenvalues --- 0.43063 0.44087 0.44951 0.45980 0.46667 Eigenvalues --- 0.46783 0.46818 0.47500 0.47555 0.47807 Eigenvalues --- 0.48112 0.49722 0.50422 0.51282 0.52799 Eigenvalues --- 0.53087 0.53892 0.56390 0.57272 0.62578 Eigenvalues --- 0.64798 0.69910 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.76945096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46612058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00001 0.00001 3.12557 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88204 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02904 0.00000 0.00000 0.00002 0.00002 3.02906 D9 0.01517 0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02209 0.00000 0.00000 0.00001 0.00001 -1.02208 D11 1.05277 0.00000 0.00000 0.00001 0.00001 1.05278 D12 3.12416 0.00000 0.00000 0.00001 0.00001 3.12417 D13 1.96263 0.00000 0.00000 0.00003 0.00003 1.96267 D14 -2.24569 0.00000 0.00000 0.00003 0.00003 -2.24565 D15 -0.17430 0.00000 0.00000 0.00003 0.00003 -0.17427 D16 -0.02115 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 -0.00000 0.00000 -0.00002 -0.00002 -3.01890 D19 0.12804 0.00000 0.00000 -0.00002 -0.00002 0.12802 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D30 -0.90951 -0.00000 0.00000 0.00001 0.00001 -0.90951 D31 1.23911 0.00000 0.00000 0.00001 0.00001 1.23912 D32 -2.99362 -0.00000 0.00000 0.00001 0.00001 -2.99362 D33 -2.97548 0.00000 0.00000 0.00001 0.00001 -2.97547 D34 -0.82685 0.00000 0.00000 0.00001 0.00001 -0.82685 D35 1.22360 0.00000 0.00000 0.00001 0.00001 1.22360 D36 1.18434 -0.00000 0.00000 0.00001 0.00001 1.18434 D37 -2.95022 0.00000 0.00000 0.00001 0.00001 -2.95022 D38 -0.89977 -0.00000 0.00000 0.00001 0.00001 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 0.00000 0.00000 -0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 -0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91260 0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03555 0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19039 -0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94768 -0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92828 0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 0.00000 0.00000 0.00000 2.21684 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86274 D64 -1.27690 -0.00000 0.00000 0.00001 0.00001 -1.27690 D65 -2.26087 -0.00000 0.00000 0.00001 0.00001 -2.26087 D66 0.88267 0.00000 0.00000 0.00001 0.00001 0.88268 D67 -0.17235 -0.00000 0.00000 0.00001 0.00001 -0.17235 D68 2.97119 0.00000 0.00000 0.00001 0.00001 2.97120 D69 0.00876 0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00601 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 -0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95275 -0.00000 0.00000 -0.00006 -0.00006 -2.95281 D90 0.18920 -0.00000 0.00000 -0.00006 -0.00006 0.18915 D91 0.19861 -0.00000 0.00000 -0.00006 -0.00006 0.19855 D92 -2.94262 -0.00000 0.00000 -0.00006 -0.00006 -2.94268 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.812676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744505 -1.571610 2.611198 2 9 0 -3.549515 -0.897125 1.751076 3 9 0 -6.947303 -0.978520 -1.464757 4 8 0 -0.786418 0.288431 -1.238383 5 7 0 -2.180512 2.002251 0.773481 6 7 0 1.563252 -1.046937 0.241359 7 7 0 -1.974246 2.736702 -0.338713 8 7 0 -3.798826 3.473484 0.762307 9 7 0 8.678223 0.816148 -1.719438 10 6 0 -1.504055 -0.188479 -0.127723 11 6 0 -0.870765 -1.550166 0.279561 12 6 0 -1.369825 0.828194 1.031384 13 6 0 -2.977511 -0.400399 -0.488777 14 6 0 -0.778388 -2.495466 -0.920819 15 6 0 0.492166 -1.365286 0.895427 16 6 0 -3.933657 -0.749683 0.462336 17 6 0 -3.426586 -0.254426 -1.801825 18 6 0 2.659906 -0.941233 1.072556 19 6 0 -5.271458 -0.949374 0.170845 20 6 0 -4.760820 -0.446789 -2.148052 21 6 0 -3.278435 2.444693 1.407158 22 6 0 2.403252 -1.186843 2.393771 23 6 0 -5.659426 -0.790776 -1.151137 24 6 0 3.963364 -0.574836 0.487434 25 6 0 -2.968115 3.607895 -0.299661 26 6 0 5.148903 -0.668091 1.227486 27 6 0 4.018643 -0.123168 -0.836939 28 6 0 6.363527 -0.309273 0.665107 29 6 0 5.229492 0.236585 -1.409437 30 6 0 6.405818 0.145876 -0.657918 31 6 0 7.664668 0.517246 -1.246602 32 1 0 -1.528615 -1.982824 1.041181 33 1 0 -0.322132 1.130778 1.103910 34 1 0 -1.694209 0.405369 1.982298 35 1 0 -0.109017 -2.071962 -1.670148 36 1 0 -1.764322 -2.646629 -1.366355 37 1 0 -0.385599 -3.463926 -0.603934 38 1 0 -1.010280 1.228966 -1.350762 39 1 0 -2.700475 0.008088 -2.562265 40 1 0 -5.980411 -1.215598 0.944474 41 1 0 -5.107695 -0.334447 -3.168004 42 1 0 -3.645382 1.993874 2.318786 43 1 0 3.080912 -1.154994 3.233777 44 1 0 -3.090133 4.364773 -1.060799 45 1 0 5.128694 -1.036324 2.247682 46 1 0 3.098654 -0.057640 -1.406061 47 1 0 7.280422 -0.384369 1.238776 48 1 0 5.271332 0.588654 -2.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430954 0.000000 3 F 8.725198 4.679014 0.000000 4 O 4.541227 4.239943 6.293879 0.000000 5 N 4.970454 3.352051 6.051199 2.988022 0.000000 6 N 2.561594 5.333111 8.680153 3.081199 4.857620 7 N 5.886861 4.478101 6.308894 2.866073 1.348680 8 N 7.036564 4.487989 5.890081 4.818913 2.187143 9 N 9.348779 12.825652 15.730313 9.491539 11.204178 10 C 3.804045 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125303 6.347735 2.385730 3.818253 12 C 3.567248 2.871538 6.372064 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168077 6.375932 2.801963 5.006602 15 C 1.746457 4.157704 7.814459 2.987089 4.300975 16 C 5.213288 1.352832 3.584427 3.724948 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643830 18 C 2.536445 6.246539 9.936690 4.327777 5.673023 19 C 6.521834 2.337722 2.341901 4.861447 4.316157 20 C 7.363715 4.107708 2.351667 4.142936 4.603384 21 C 5.810719 3.370387 5.781598 4.225932 1.342661 22 C 1.716613 5.994366 10.117535 5.054005 5.814340 23 C 7.468280 3.589690 1.338743 4.991845 4.858807 24 C 3.983087 7.625222 11.091288 5.126802 6.668614 25 C 7.005992 4.983850 6.182765 4.081647 2.085677 26 C 4.704224 8.717171 12.396077 6.497959 7.813908 27 C 4.970675 8.035786 11.017157 4.839337 6.748362 28 C 6.078994 9.989660 13.496755 7.423088 8.851863 29 C 6.288893 9.399208 12.237396 6.018564 7.924068 30 C 6.759240 10.295618 13.424645 7.217029 8.900566 31 C 8.193570 11.693777 14.689949 8.454186 10.159406 32 H 2.793049 2.401402 6.053968 3.302403 4.046907 33 H 3.273001 3.866163 7.412157 2.532082 2.078996 34 H 3.201764 2.278621 6.433687 3.348215 2.061010 35 H 4.394175 4.992198 6.928199 2.493341 5.182820 36 H 4.823983 3.995755 5.445692 3.096329 5.134608 37 H 3.898085 4.705837 7.069244 3.826665 5.915918 38 H 5.159421 4.537552 6.335158 0.973319 2.545549 39 H 6.413116 4.488339 4.495939 2.344114 3.921001 40 H 6.937523 2.580947 2.606814 5.831341 4.982272 41 H 8.317331 5.190557 2.588443 4.773349 5.437267 42 H 5.662976 2.947773 5.835495 4.871926 2.129291 43 H 2.453563 6.799078 11.075760 6.086044 6.610888 44 H 7.964211 5.983749 6.602403 4.685638 3.126261 45 H 4.431679 8.693521 12.633892 6.992579 8.051751 46 H 4.896171 7.407456 10.088246 3.904057 6.071503 47 H 6.783162 10.854166 14.494491 8.465393 9.768404 48 H 7.114334 9.875749 12.356806 6.181922 8.235089 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611743 10.911922 12.996048 0.000000 10 C 3.206485 2.970233 4.412267 10.354787 0.000000 11 C 2.485787 4.469582 5.834693 10.038855 1.555997 12 C 3.569761 2.425880 3.601390 10.417794 1.547634 13 C 4.644313 3.297039 4.152920 11.783491 1.531778 14 C 2.988674 5.398565 6.898139 10.051471 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533103 16 C 5.509373 4.078706 4.235953 12.894630 2.562437 17 C 5.449876 3.632745 4.539895 12.152338 2.550116 18 C 1.380113 6.082290 7.829508 6.863217 4.398395 19 C 6.835770 4.971761 4.698951 14.187453 3.855052 20 C 6.786999 4.601447 4.976360 13.505058 3.841220 21 C 6.082146 2.198691 1.321003 12.465530 3.526738 22 C 2.314746 6.482528 7.927553 7.765676 4.756229 23 C 7.360145 5.165626 5.030608 14.438606 4.321718 24 C 2.458449 6.848650 8.758770 5.388415 5.515466 25 C 6.518700 1.322225 1.354963 12.060133 4.072529 26 C 3.738029 8.048903 9.870709 4.831504 6.806502 27 C 2.836375 6.658965 8.752504 4.834543 5.568434 28 C 4.875075 8.933313 10.843990 3.508624 7.908351 29 C 4.220649 7.700057 9.833845 3.510803 6.867614 30 C 5.067736 8.777229 10.827039 2.596135 7.934670 31 C 6.472092 9.932719 12.007779 1.157674 9.263661 32 H 3.327948 4.937269 5.916327 10.937769 2.141638 33 H 3.006844 2.718388 4.206229 9.438044 2.157383 34 H 3.968768 3.301610 3.915497 11.020841 2.200228 35 H 2.738799 5.326823 7.091086 9.249822 2.805836 36 H 4.026973 5.484558 6.791627 11.007372 2.764860 37 H 3.217822 6.406398 7.851394 10.085448 3.493748 38 H 3.786509 2.055904 4.156791 9.704299 1.936179 39 H 5.210830 3.594012 4.926269 11.438447 2.719753 40 H 7.578237 5.772054 5.174939 15.036621 4.716179 41 H 7.525486 5.220666 5.626795 13.909485 4.717080 42 H 6.379036 3.225955 2.153001 13.021733 3.915782 43 H 3.357013 7.311813 8.652270 7.729788 5.766781 44 H 7.255082 2.101720 2.149502 12.309377 4.911047 45 H 4.091188 8.448486 10.111643 5.636386 7.096108 46 H 2.459708 5.889133 8.046483 5.656262 4.778724 47 H 5.841222 9.893353 11.741371 3.485128 8.892285 48 H 4.856233 7.842390 10.040265 3.488464 7.199243 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899693 3.067916 0.000000 15 C 1.507002 2.880425 3.858198 2.488045 0.000000 16 C 3.171038 3.063779 1.393136 3.862202 4.489371 17 C 3.541656 3.664615 1.395375 3.579299 4.885263 18 C 3.669507 4.401283 5.874584 4.267441 2.215918 19 C 4.442844 4.372987 2.449217 4.875429 5.823862 20 C 4.716278 4.820088 2.436296 4.643592 6.140055 21 C 4.798671 2.529243 3.432153 6.006237 5.384723 22 C 3.914214 4.489163 6.154688 4.777220 2.434979 23 C 5.055180 5.077907 2.789943 5.175282 6.508500 24 C 4.935918 5.541415 7.011360 5.306242 3.583362 25 C 5.598211 3.471737 4.012765 6.513967 6.175299 26 C 6.157355 6.691124 8.309983 6.564091 4.720332 27 C 5.214327 5.781982 7.010296 5.352228 4.120678 28 C 7.350064 7.825134 9.412478 7.635545 5.970015 29 C 6.577106 7.061062 8.283011 6.617966 5.506418 30 C 7.530211 7.986233 9.400739 7.658891 6.298235 31 C 8.913865 9.322445 10.708518 8.970382 7.718613 32 H 1.095456 2.815516 2.635174 2.162195 2.118054 33 H 2.857973 1.092922 3.454301 4.178198 2.633796 34 H 2.720568 1.090066 2.898679 4.204957 3.016081 35 H 2.157289 4.159184 3.523921 1.090369 2.728184 36 H 2.170188 4.240186 2.699541 1.092437 3.442273 37 H 2.162968 4.697367 4.014532 1.092069 2.724490 38 H 3.225057 2.442235 2.695895 3.756331 3.746045 39 H 3.721823 3.918867 2.131423 3.557604 4.902525 40 H 5.163577 5.044021 3.425809 5.672603 6.474494 41 H 5.596004 5.740930 3.423491 5.335049 6.995181 42 H 4.941372 2.862582 3.749801 6.234491 5.516268 43 H 4.949678 5.347208 7.150617 5.826812 3.494812 44 H 6.458224 4.454670 4.800705 7.240624 7.035146 45 H 6.334906 6.869247 8.579229 6.860183 4.840888 46 H 4.563468 5.166541 6.154565 4.605421 3.714911 47 H 8.289815 8.737282 10.402398 8.606103 6.867350 48 H 7.047252 7.494785 8.532634 6.957073 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624510 6.766029 0.000000 19 C 1.383675 2.788894 7.982461 0.000000 20 C 2.755008 1.391782 8.104565 2.427062 0.000000 21 C 3.395002 4.195803 6.844001 4.125566 4.816394 22 C 6.639124 7.242888 1.368139 7.993683 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898996 7.743043 1.474997 9.247834 9.114470 25 C 4.527847 4.169438 7.365607 5.127910 4.803208 26 C 9.115097 9.104221 2.508728 10.477573 10.471191 27 C 8.082061 7.508639 2.482250 9.381057 8.882721 28 C 10.308592 10.096290 3.779179 11.663057 11.475359 29 C 9.404231 8.678867 3.761691 10.685211 10.040861 30 C 10.438473 9.906812 4.267106 11.757771 11.281203 31 C 11.791807 11.131920 5.705549 13.095934 12.495388 32 H 2.764042 3.830448 4.316202 3.979244 4.793513 33 H 4.121997 4.472104 3.631358 5.449171 5.724153 34 H 2.942712 4.213792 4.647503 4.232422 5.214410 35 H 4.574252 3.785107 4.058067 5.594663 4.950641 36 H 3.412995 2.945401 5.332022 4.188516 3.798598 37 H 4.592686 4.580768 4.295312 5.549313 5.534436 38 H 3.968439 2.870966 4.904334 5.021762 4.184540 39 H 3.353083 1.083707 6.545748 3.872542 2.150235 40 H 2.153773 3.871438 8.645621 1.082586 3.412065 41 H 3.837989 2.167713 8.870522 3.398951 1.083164 42 H 3.325148 4.699166 7.065734 3.990048 5.210919 43 H 7.553102 8.277430 2.212198 8.898647 9.537212 44 H 5.402697 4.690344 8.109738 5.874971 5.208113 45 H 9.240986 9.497509 2.735850 10.605846 10.838474 46 H 7.309119 6.540191 2.667729 8.563912 7.904006 47 H 11.246861 11.131134 4.656919 12.609893 12.508638 48 H 9.742289 8.761524 4.632128 10.968208 10.089501 21 22 23 24 25 21 C 0.000000 22 C 6.814913 0.000000 23 C 4.762589 8.816463 0.000000 24 C 7.899817 2.538232 9.763689 0.000000 25 C 2.088677 7.687372 5.226517 8.133890 0.000000 26 C 8.985640 3.027858 11.067650 1.400670 9.300657 27 C 8.054641 3.765419 9.706155 1.400365 7.938784 28 C 10.054969 4.409330 12.168894 2.421337 10.166343 29 C 9.230047 4.947542 10.940325 2.420662 8.932978 30 C 10.165326 5.206676 12.111593 2.792281 9.999227 31 C 11.424054 6.621082 13.388484 4.230741 11.113275 32 H 4.774801 4.233516 4.826058 5.696569 5.926733 33 H 3.249317 3.803003 6.104450 4.653454 3.886817 34 H 2.645638 4.415160 5.193470 5.933258 4.133564 35 H 6.317847 4.859050 5.719951 4.845703 6.504879 36 H 5.992201 5.799845 4.319993 6.366730 6.458021 37 H 6.879300 4.684979 5.937879 5.333986 7.534762 38 H 3.772087 5.613365 5.072846 5.600875 3.255340 39 H 4.693336 7.213749 3.374146 7.351681 4.260237 40 H 4.573017 8.508061 2.162196 9.974875 5.821331 41 H 5.657024 9.384788 2.140186 9.782849 5.324214 42 H 1.081181 6.834366 4.883750 8.236816 3.149606 43 H 7.532303 1.079745 9.785379 2.942398 8.471189 44 H 3.132567 8.540011 5.761000 8.749205 1.080316 45 H 9.138040 2.733502 11.313523 2.160888 9.675538 46 H 7.405615 4.024601 8.792408 2.144887 7.173978 47 H 10.932585 5.075901 13.164973 3.406416 11.105741 48 H 9.555026 5.889520 11.091900 3.405840 9.031061 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808265 6.144731 8.076392 7.523517 8.388892 33 H 5.760505 4.917480 6.853053 6.159304 7.024199 34 H 6.967800 6.392506 8.195903 7.711679 8.523410 35 H 6.165457 4.640002 7.103120 5.822117 6.956040 36 H 7.644299 6.331732 8.697816 7.564933 8.663207 37 H 6.465408 5.532839 7.557315 6.772877 7.691354 38 H 6.941305 5.232815 7.797624 6.318466 7.526727 39 H 8.742549 6.938337 9.626670 8.016582 9.304305 40 H 11.146367 10.215083 12.380318 11.546067 12.563437 41 H 11.163756 9.421707 12.094723 10.501241 11.793737 42 H 9.252915 8.554400 10.402759 9.785249 10.644364 43 H 2.922133 4.302875 4.253101 5.302106 5.281340 44 H 9.922081 8.409901 10.686307 9.294065 10.398773 45 H 1.084805 3.403079 2.134937 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348072 3.339768 0.000000 34 H 9.900853 2.572274 1.783362 0.000000 35 H 8.204485 3.061781 4.242447 4.689389 0.000000 36 H 9.946371 2.508470 4.738241 4.531345 1.778360 37 H 9.003863 2.491295 4.902251 4.834512 1.775070 38 H 8.704718 4.038026 2.551196 3.500766 3.436628 39 H 10.460707 4.280398 4.511960 4.671559 3.440659 40 H 13.928092 4.518460 6.127563 4.698526 6.484047 41 H 12.944127 5.765779 6.580102 6.222928 5.499938 42 H 11.950299 4.682639 3.642094 2.538434 6.704364 43 H 6.624274 5.171124 4.619719 5.177134 5.921568 44 H 11.423823 6.866488 4.775617 5.185164 7.119685 45 H 4.588547 6.831637 5.976291 6.978604 6.622352 46 H 4.604824 5.577360 4.406140 5.887860 3.796892 47 H 2.671639 8.955067 7.753237 9.039940 8.118721 48 H 2.672689 8.057867 6.640642 8.249653 6.050672 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948299 4.792830 0.000000 39 H 3.058448 4.609620 2.411440 0.000000 40 H 5.016292 6.225309 5.995516 4.955059 0.000000 41 H 4.446377 6.218223 4.747151 2.505786 4.295409 42 H 6.217148 6.996861 4.581968 5.353583 4.200215 43 H 6.845618 5.663559 6.590836 8.268694 9.346238 44 H 7.142192 8.295286 3.774010 4.624601 6.596619 45 H 7.947831 6.665762 7.467753 9.247825 11.186720 46 H 5.509354 4.938240 4.306013 5.913630 9.449619 47 H 9.680492 8.464463 8.834268 10.687387 13.290119 48 H 7.817130 7.195396 6.406421 7.993947 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137125 0.000000 43 H 10.426380 7.483022 0.000000 44 H 5.531143 4.165460 9.327005 0.000000 45 H 11.601980 9.282864 2.275934 10.376272 0.000000 46 H 8.397930 7.972780 4.767872 7.614330 4.292869 47 H 13.148675 11.233684 4.712725 11.635756 2.464319 48 H 10.445810 10.201578 6.321620 9.276803 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891412 0.0619907 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3178823582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2266 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1615 761. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000003040 -0.000001558 2 9 -0.000000018 -0.000002321 -0.000001038 3 9 0.000000155 0.000001212 -0.000001126 4 8 0.000000056 0.000001351 0.000000586 5 7 0.000000261 -0.000000937 0.000002804 6 7 0.000000307 -0.000000170 -0.000001372 7 7 -0.000000301 0.000000529 0.000003217 8 7 -0.000000364 -0.000001503 0.000004096 9 7 0.000000184 0.000002705 0.000001085 10 6 -0.000000110 0.000000017 -0.000000336 11 6 0.000000130 -0.000000530 -0.000001734 12 6 -0.000000254 -0.000001470 0.000001008 13 6 0.000000188 0.000000362 -0.000000158 14 6 0.000000263 0.000001153 -0.000002706 15 6 -0.000000381 -0.000001055 -0.000001437 16 6 -0.000000113 -0.000000895 -0.000000995 17 6 0.000000072 0.000001811 -0.000000081 18 6 0.000000338 -0.000001141 -0.000000802 19 6 0.000000257 -0.000000576 -0.000000931 20 6 0.000000065 0.000002136 -0.000000452 21 6 -0.000000733 -0.000001771 0.000002985 22 6 -0.000000149 -0.000002473 -0.000001354 23 6 -0.000000078 0.000000833 -0.000001001 24 6 -0.000000094 -0.000000261 -0.000000590 25 6 -0.000000096 0.000000223 0.000003995 26 6 -0.000000297 -0.000001200 -0.000000516 27 6 0.000000069 0.000001159 0.000000484 28 6 0.000000437 -0.000000149 -0.000000480 29 6 0.000000098 0.000002104 0.000000420 30 6 -0.000000060 0.000001157 0.000000525 31 6 -0.000000372 0.000001830 0.000001171 32 1 0.000000129 -0.000001378 -0.000002270 33 1 -0.000000115 -0.000001346 0.000001383 34 1 0.000000008 -0.000002418 0.000000560 35 1 0.000000141 0.000001876 -0.000002292 36 1 0.000000191 0.000001460 -0.000003005 37 1 0.000000260 0.000000620 -0.000003884 38 1 -0.000000083 0.000001445 0.000001499 39 1 0.000000013 0.000002746 0.000000011 40 1 0.000000019 -0.000001542 -0.000001494 41 1 0.000000074 0.000003290 -0.000000354 42 1 -0.000000048 -0.000003087 0.000002386 43 1 -0.000000059 -0.000003550 -0.000001185 44 1 -0.000000243 0.000000962 0.000005131 45 1 0.000000012 -0.000002280 -0.000001063 46 1 -0.000000038 0.000001861 0.000000122 47 1 -0.000000058 -0.000000931 -0.000000278 48 1 0.000000037 0.000003183 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001483 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 0.000000092 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 14 110 DE= 2.86D-11 DEPred=-1.81D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00304 0.00400 0.00610 0.00734 Eigenvalues --- 0.00882 0.01089 0.01275 0.01468 0.01516 Eigenvalues --- 0.01740 0.01835 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02289 0.02316 0.02481 Eigenvalues --- 0.02510 0.02789 0.02834 0.03845 0.04076 Eigenvalues --- 0.04756 0.04906 0.05225 0.05543 0.05651 Eigenvalues --- 0.05727 0.05903 0.06171 0.06734 0.06988 Eigenvalues --- 0.07664 0.08218 0.08299 0.09272 0.12664 Eigenvalues --- 0.14670 0.15584 0.15935 0.15997 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16017 Eigenvalues --- 0.16062 0.16107 0.16196 0.16480 0.17386 Eigenvalues --- 0.17686 0.19598 0.21160 0.22034 0.22286 Eigenvalues --- 0.22635 0.23050 0.23450 0.24066 0.24100 Eigenvalues --- 0.24435 0.24699 0.24939 0.25012 0.25224 Eigenvalues --- 0.25683 0.25909 0.26058 0.26620 0.27764 Eigenvalues --- 0.28638 0.29014 0.29390 0.30384 0.31639 Eigenvalues --- 0.32720 0.33463 0.34053 0.34435 0.34504 Eigenvalues --- 0.34567 0.34578 0.34715 0.35019 0.35258 Eigenvalues --- 0.35472 0.35487 0.35543 0.35589 0.35626 Eigenvalues --- 0.35705 0.35889 0.36035 0.36178 0.36357 Eigenvalues --- 0.37550 0.40195 0.40985 0.42311 0.42636 Eigenvalues --- 0.43043 0.44076 0.44816 0.45956 0.46670 Eigenvalues --- 0.46690 0.46814 0.47500 0.47550 0.47810 Eigenvalues --- 0.48107 0.49701 0.50302 0.51154 0.52791 Eigenvalues --- 0.52985 0.53880 0.56365 0.57239 0.62389 Eigenvalues --- 0.64768 0.69815 1.30144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.24361448D-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: 0.28633 0.71367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.682112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571586 2.611208 2 9 0 -3.549520 -0.897121 1.751077 3 9 0 -6.947296 -0.978524 -1.464767 4 8 0 -0.786413 0.288435 -1.238373 5 7 0 -2.180518 2.002255 0.773483 6 7 0 1.563255 -1.046936 0.241364 7 7 0 -1.974247 2.736707 -0.338709 8 7 0 -3.798854 3.473465 0.762282 9 7 0 8.678225 0.816134 -1.719449 10 6 0 -1.504054 -0.188475 -0.127715 11 6 0 -0.870763 -1.550160 0.279573 12 6 0 -1.369829 0.828200 1.031391 13 6 0 -2.977509 -0.400398 -0.488774 14 6 0 -0.778386 -2.495464 -0.920805 15 6 0 0.492169 -1.365277 0.895436 16 6 0 -3.933657 -0.749681 0.462336 17 6 0 -3.426578 -0.254427 -1.801823 18 6 0 2.659910 -0.941227 1.072559 19 6 0 -5.271457 -0.949374 0.170841 20 6 0 -4.760811 -0.446792 -2.148056 21 6 0 -3.278459 2.444682 1.407142 22 6 0 2.403257 -1.186824 2.393776 23 6 0 -5.659421 -0.790779 -1.151143 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968128 3.607887 -0.299674 26 6 0 5.148913 -0.668135 1.227469 27 6 0 4.018640 -0.123130 -0.836927 28 6 0 6.363537 -0.309320 0.665088 29 6 0 5.229488 0.236621 -1.409427 30 6 0 6.405820 0.145869 -0.657923 31 6 0 7.664670 0.517235 -1.246610 32 1 0 -1.528611 -1.982817 1.041194 33 1 0 -0.322137 1.130788 1.103917 34 1 0 -1.694214 0.405377 1.982305 35 1 0 -0.109017 -2.071962 -1.670136 36 1 0 -1.764321 -2.646630 -1.366339 37 1 0 -0.385596 -3.463923 -0.603916 38 1 0 -1.010277 1.228969 -1.350755 39 1 0 -2.700465 0.008086 -2.562262 40 1 0 -5.980413 -1.215598 0.944467 41 1 0 -5.107683 -0.334452 -3.168009 42 1 0 -3.645412 1.993858 2.318764 43 1 0 3.080918 -1.154964 3.233782 44 1 0 -3.090144 4.364763 -1.060814 45 1 0 5.128708 -1.036403 2.247652 46 1 0 3.098645 -0.057569 -1.406037 47 1 0 7.280438 -0.384450 1.238743 48 1 0 5.271323 0.588721 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725204 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970450 3.352050 6.051197 2.988022 0.000000 6 N 2.561594 5.333118 8.680152 3.081197 4.857628 7 N 5.886854 4.478103 6.308896 2.866074 1.348681 8 N 7.036563 4.487973 5.890046 4.818904 2.187143 9 N 9.348777 12.825660 15.730308 9.491537 11.204191 10 C 3.804042 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347735 2.385729 3.818254 12 C 3.567244 2.871539 6.372064 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168074 6.375928 2.801965 5.006602 15 C 1.746457 4.157709 7.814460 2.987085 4.300977 16 C 5.213294 1.352832 3.584427 3.724948 3.277723 17 C 6.213512 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246547 9.936691 4.327772 5.673030 19 C 6.521840 2.337722 2.341901 4.861447 4.316155 20 C 7.363716 4.107707 2.351667 4.142936 4.603383 21 C 5.810720 3.370373 5.781571 4.225925 1.342661 22 C 1.716613 5.994376 10.117539 5.053997 5.814342 23 C 7.468285 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625231 11.091286 5.126798 6.668624 25 C 7.005988 4.983844 6.182749 4.081642 2.085677 26 C 4.704224 8.717186 12.396078 6.497961 7.813939 27 C 4.970673 8.035787 11.017152 4.839326 6.748351 28 C 6.078994 9.989674 13.496755 7.423090 8.851893 29 C 6.288891 9.399210 12.237390 6.018555 7.924061 30 C 6.759239 10.295626 13.424641 7.217027 8.900579 31 C 8.193568 11.693785 14.689944 8.454184 10.159419 32 H 2.793052 2.401404 6.053973 3.302403 4.046907 33 H 3.272994 3.866165 7.412157 2.532081 2.078995 34 H 3.201762 2.278624 6.433690 3.348215 2.061010 35 H 4.394177 4.992195 6.928192 2.493343 5.182821 36 H 4.823985 3.995748 5.445687 3.096334 5.134608 37 H 3.898090 4.705835 7.069242 3.826667 5.915918 38 H 5.159413 4.537552 6.335158 0.973319 2.545550 39 H 6.413113 4.488339 4.495939 2.344114 3.921001 40 H 6.937532 2.580948 2.606813 5.831341 4.982271 41 H 8.317332 5.190557 2.588443 4.773348 5.437265 42 H 5.662980 2.947749 5.835461 4.871916 2.129291 43 H 2.453563 6.799088 11.075765 6.086034 6.610886 44 H 7.964205 5.983743 6.602387 4.685633 3.126261 45 H 4.431680 8.693540 12.633894 6.992584 8.051795 46 H 4.896168 7.407450 10.088237 3.904037 6.071469 47 H 6.783163 10.854184 14.494492 8.465398 9.768445 48 H 7.114332 9.875748 12.356797 6.181910 8.235069 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911929 12.996073 0.000000 10 C 3.206487 2.970235 4.412256 10.354790 0.000000 11 C 2.485787 4.469584 5.834684 10.038855 1.555997 12 C 3.569770 2.425880 3.601389 10.417805 1.547634 13 C 4.644313 3.297042 4.152898 11.783490 1.531778 14 C 2.988670 5.398568 6.898124 10.051468 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533103 16 C 5.509376 4.078709 4.235930 12.894632 2.562437 17 C 5.449873 3.632748 4.539869 12.152331 2.550115 18 C 1.380113 6.082293 7.829521 6.863217 4.398396 19 C 6.835772 4.971764 4.698922 14.187454 3.855052 20 C 6.786995 4.601450 4.976328 13.505050 3.841220 21 C 6.082156 2.198691 1.321003 12.465554 3.526728 22 C 2.314747 6.482524 7.927562 7.765674 4.756227 23 C 7.360145 5.165629 5.030575 14.438602 4.321718 24 C 2.458449 6.848656 8.758788 5.388414 5.515467 25 C 6.518706 1.322225 1.354964 12.060149 4.072524 26 C 3.738026 8.048930 9.870754 4.831504 6.806509 27 C 2.836379 6.658947 8.752495 4.834542 5.568429 28 C 4.875073 8.933338 10.844035 3.508624 7.908358 29 C 4.220651 7.700043 9.833841 3.510803 6.867611 30 C 5.067736 8.777236 10.827061 2.596135 7.934672 31 C 6.472092 9.932727 12.007803 1.157675 9.263664 32 H 3.327948 4.937270 5.916317 10.937769 2.141638 33 H 3.006856 2.718385 4.206235 9.438057 2.157382 34 H 3.968777 3.301610 3.915498 11.020853 2.200229 35 H 2.738796 5.326827 7.091073 9.249819 2.805836 36 H 4.026970 5.484562 6.791606 11.007370 2.764861 37 H 3.217816 6.406400 7.851381 10.085442 3.493748 38 H 3.786509 2.055906 4.156784 9.704300 1.936180 39 H 5.210825 3.594016 4.926246 11.438438 2.719753 40 H 7.578240 5.772056 5.174911 15.036624 4.716179 41 H 7.525481 5.220668 5.626762 13.909473 4.717079 42 H 6.379047 3.225955 2.153001 13.021760 3.915770 43 H 3.357013 7.311804 8.652278 7.729784 5.766778 44 H 7.255086 2.101720 2.149503 12.309390 4.911042 45 H 4.091181 8.448526 10.111706 5.636387 7.096118 46 H 2.459715 5.889091 8.046446 5.656262 4.778711 47 H 5.841219 9.893390 11.741432 3.485127 8.892295 48 H 4.856238 7.842361 10.040243 3.488463 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489373 17 C 3.541656 3.664615 1.395375 3.579296 4.885261 18 C 3.669506 4.401291 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875425 5.823865 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798664 2.529243 3.432134 6.006225 5.384725 22 C 3.914215 4.489164 6.154689 4.777221 2.434979 23 C 5.055180 5.077907 2.789943 5.175278 6.508502 24 C 4.935918 5.541425 7.011360 5.306239 3.583362 25 C 5.598207 3.471736 4.012754 6.513960 6.175298 26 C 6.157351 6.691148 8.309988 6.564075 4.720330 27 C 5.214331 5.781975 7.010291 5.352239 4.120680 28 C 7.350062 7.825157 9.412482 7.635532 5.970014 29 C 6.577110 7.061058 8.283006 6.617975 5.506420 30 C 7.530211 7.986243 9.400738 7.658888 6.298235 31 C 8.913865 9.322455 10.708517 8.970379 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720569 1.090066 2.898681 4.204958 3.016086 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695895 3.756332 3.746042 39 H 3.721823 3.918867 2.131423 3.557602 4.902522 40 H 5.163579 5.044022 3.425809 5.672599 6.474499 41 H 5.596003 5.740929 3.423491 5.335045 6.995179 42 H 4.941361 2.862581 3.749777 6.234474 5.516270 43 H 4.949678 5.347206 7.150616 5.826813 3.494812 44 H 6.458220 4.454670 4.800696 7.240618 7.035144 45 H 6.334899 6.869281 8.579235 6.860156 4.840882 46 H 4.563475 5.166517 6.154555 4.605448 3.714915 47 H 8.289811 8.737313 10.402405 8.606083 6.867348 48 H 7.047258 7.494772 8.532627 6.957091 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766026 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394982 4.195782 6.844015 4.125542 4.816370 22 C 6.639129 7.242886 1.368139 7.993688 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743039 1.474997 9.247837 9.114466 25 C 4.527837 4.169425 7.365614 5.127898 4.803192 26 C 9.115106 9.104220 2.508727 10.477579 10.471189 27 C 8.082059 7.508631 2.482250 9.381054 8.882712 28 C 10.308600 10.096288 3.779179 11.663063 11.475356 29 C 9.404229 8.678859 3.761690 10.685208 10.040852 30 C 10.438476 9.906806 4.267106 11.757772 11.281197 31 C 11.791810 11.131915 5.705548 13.095935 12.495381 32 H 2.764045 3.830451 4.316202 3.979248 4.793517 33 H 4.121998 4.472103 3.631368 5.449171 5.724151 34 H 2.942715 4.213794 4.647513 4.232425 5.214412 35 H 4.574247 3.785101 4.058065 5.594657 4.950634 36 H 3.412988 2.945400 5.332020 4.188509 3.798595 37 H 4.592684 4.580766 4.295308 5.549310 5.534434 38 H 3.968439 2.870965 4.904331 5.021761 4.184540 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325120 4.699140 7.065751 3.990014 5.210889 43 H 7.553107 8.277426 2.212197 8.898654 9.537211 44 H 5.402688 4.690331 8.109743 5.874960 5.208098 45 H 9.240997 9.497508 2.735849 10.605855 10.838472 46 H 7.309111 6.540179 2.667728 8.563905 7.903995 47 H 11.246872 11.131134 4.656919 12.609901 12.508636 48 H 9.742284 8.761513 4.632128 10.968202 10.089490 21 22 23 24 25 21 C 0.000000 22 C 6.814923 0.000000 23 C 4.762564 8.816466 0.000000 24 C 7.899835 2.538232 9.763689 0.000000 25 C 2.088677 7.687373 5.226502 8.133901 0.000000 26 C 8.985683 3.027860 11.067652 1.400670 9.300693 27 C 8.054635 3.765415 9.706150 1.400365 7.938769 28 C 10.055011 4.409331 12.168895 2.421337 10.166379 29 C 9.230046 4.947538 10.940320 2.420662 8.932967 30 C 10.165348 5.206674 12.111590 2.792281 9.999241 31 C 11.424077 6.621080 13.388481 4.230741 11.113290 32 H 4.774791 4.233518 4.826063 5.696569 5.926728 33 H 3.249323 3.803003 6.104450 4.653467 3.886818 34 H 2.645639 4.415165 5.193472 5.933270 4.133565 35 H 6.317837 4.859050 5.719944 4.845700 6.504873 36 H 5.992184 5.799845 4.319988 6.366727 6.458012 37 H 6.879289 4.684980 5.937877 5.333981 7.534755 38 H 3.772082 5.613357 5.072846 5.600873 3.255335 39 H 4.693319 7.213744 3.374146 7.351673 4.260225 40 H 4.572994 8.508070 2.162195 9.974880 5.821319 41 H 5.657000 9.384786 2.140186 9.782842 5.324197 42 H 1.081181 6.834381 4.883717 8.236837 3.149607 43 H 7.532312 1.079745 9.785383 2.942396 8.471187 44 H 3.132568 8.540010 5.760986 8.749213 1.080316 45 H 9.138099 2.733508 11.313526 2.160887 9.675591 46 H 7.405584 4.024594 8.792399 2.144887 7.173935 47 H 10.932641 5.075904 13.164976 3.406416 11.105790 48 H 9.555009 5.889515 11.091891 3.405840 9.031031 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388892 33 H 5.760536 4.917472 6.853081 6.159300 7.024213 34 H 6.967825 6.392502 8.195926 7.711678 8.523421 35 H 6.165442 4.640015 7.103107 5.822127 6.956038 36 H 7.644284 6.331743 8.697803 7.564943 8.663204 37 H 6.465384 5.532855 7.557293 6.772890 7.691349 38 H 6.941315 5.232800 7.797633 6.318454 7.526727 39 H 8.742544 6.938326 9.626664 8.016571 9.304296 40 H 11.146376 10.215083 12.380327 11.546066 12.563440 41 H 11.163751 9.421697 12.094716 10.501230 11.793727 42 H 9.252961 8.554397 10.402805 9.785251 10.644389 43 H 2.922139 4.302867 4.253104 5.302099 5.281336 44 H 9.922115 8.409882 10.686341 9.294050 10.398785 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348085 3.339768 0.000000 34 H 9.900865 2.572272 1.783362 0.000000 35 H 8.204483 3.061781 4.242452 4.689391 0.000000 36 H 9.946369 2.508470 4.738243 4.531344 1.778360 37 H 9.003858 2.491294 4.902253 4.834512 1.775070 38 H 8.704718 4.038027 2.551194 3.500766 3.436629 39 H 10.460698 4.280401 4.511959 4.671560 3.440653 40 H 13.928095 4.518465 6.127564 4.698529 6.484042 41 H 12.944117 5.765782 6.580101 6.222930 5.499929 42 H 11.950326 4.682625 3.642101 2.538435 6.704350 43 H 6.624269 5.171126 4.619715 5.177136 5.921569 44 H 11.423836 6.866483 4.775617 5.185165 7.119679 45 H 4.588547 6.831628 5.976333 6.978639 6.622327 46 H 4.604824 5.577367 4.406111 5.887841 3.796923 47 H 2.671638 8.955063 7.753275 9.039971 8.118702 48 H 2.672689 8.057873 6.640627 8.249644 6.050692 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058450 4.609619 2.411439 0.000000 40 H 5.016285 6.225307 5.995516 4.955059 0.000000 41 H 4.446375 6.218221 4.747150 2.505785 4.295408 42 H 6.217124 6.996845 4.581961 5.353563 4.200183 43 H 6.845620 5.663562 6.590826 8.268687 9.346249 44 H 7.142184 8.295280 3.774006 4.624590 6.596608 45 H 7.947805 6.665722 7.467769 9.247821 11.186733 46 H 5.509378 4.938277 4.305981 5.913615 9.449614 47 H 9.680474 8.464432 8.834284 10.687383 13.290131 48 H 7.817148 7.195421 6.406400 7.993934 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137096 0.000000 43 H 10.426377 7.483038 0.000000 44 H 5.531126 4.165460 9.327001 0.000000 45 H 11.601975 9.282927 2.275951 10.376323 0.000000 46 H 8.397918 7.972754 4.767862 7.614283 4.292868 47 H 13.148669 11.233743 4.712731 11.635805 2.464321 48 H 10.445797 10.201565 6.321611 9.276769 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184107308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000003054 -0.000001657 2 9 0.000000054 -0.000002324 -0.000000932 3 9 0.000000188 0.000001197 -0.000001111 4 8 0.000000006 0.000001327 0.000000492 5 7 -0.000000086 -0.000000979 0.000002535 6 7 -0.000000243 -0.000000217 -0.000001057 7 7 -0.000000285 0.000000319 0.000003128 8 7 -0.000000220 -0.000001272 0.000004221 9 7 -0.000000061 0.000002629 0.000001263 10 6 0.000000115 0.000000050 -0.000000245 11 6 0.000000205 -0.000000468 -0.000001643 12 6 -0.000000151 -0.000001398 0.000001019 13 6 0.000000203 0.000000366 -0.000000332 14 6 0.000000241 0.000001038 -0.000002787 15 6 0.000000275 -0.000000932 -0.000001648 16 6 -0.000000097 -0.000000911 -0.000000735 17 6 -0.000000120 0.000001830 -0.000000427 18 6 -0.000000082 -0.000001096 -0.000001099 19 6 -0.000000016 -0.000000602 -0.000001139 20 6 0.000000057 0.000002118 -0.000000400 21 6 -0.000000481 -0.000001850 0.000002948 22 6 -0.000000031 -0.000002647 -0.000001006 23 6 0.000000053 0.000000906 -0.000001018 24 6 0.000000132 -0.000000299 -0.000000413 25 6 -0.000000121 0.000000085 0.000004152 26 6 0.000000187 -0.000001056 -0.000000471 27 6 0.000000047 0.000001272 -0.000000088 28 6 0.000000051 -0.000000191 -0.000000372 29 6 0.000000290 0.000001998 0.000000542 30 6 0.000000040 0.000001221 0.000000414 31 6 -0.000000296 0.000001888 0.000000997 32 1 0.000000073 -0.000001362 -0.000002209 33 1 -0.000000097 -0.000001337 0.000001416 34 1 -0.000000074 -0.000002462 0.000000607 35 1 0.000000146 0.000001896 -0.000002271 36 1 0.000000181 0.000001442 -0.000003007 37 1 0.000000243 0.000000668 -0.000003913 38 1 -0.000000086 0.000001472 0.000001547 39 1 0.000000048 0.000002761 0.000000091 40 1 0.000000068 -0.000001554 -0.000001414 41 1 0.000000105 0.000003291 -0.000000313 42 1 -0.000000137 -0.000003004 0.000002389 43 1 0.000000059 -0.000003560 -0.000001107 44 1 -0.000000296 0.000000992 0.000005146 45 1 -0.000000017 -0.000002225 -0.000000988 46 1 -0.000000035 0.000001791 0.000000112 47 1 -0.000000081 -0.000000886 -0.000000196 48 1 -0.000000027 0.000003129 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000080 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 14 111 DE= -6.09D-11 DEPred=-4.68D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00311 0.00421 0.00631 0.00734 Eigenvalues --- 0.00894 0.01086 0.01296 0.01469 0.01518 Eigenvalues --- 0.01741 0.01838 0.01937 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02293 0.02317 0.02487 Eigenvalues --- 0.02514 0.02789 0.02846 0.03842 0.04077 Eigenvalues --- 0.04722 0.04906 0.05225 0.05534 0.05651 Eigenvalues --- 0.05719 0.05891 0.06122 0.06889 0.07112 Eigenvalues --- 0.07666 0.08241 0.08338 0.09299 0.12662 Eigenvalues --- 0.14676 0.15615 0.15935 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16020 Eigenvalues --- 0.16060 0.16112 0.16220 0.16503 0.17449 Eigenvalues --- 0.17659 0.19723 0.21148 0.22035 0.22295 Eigenvalues --- 0.22644 0.23099 0.23463 0.24064 0.24111 Eigenvalues --- 0.24416 0.24688 0.24940 0.25011 0.25228 Eigenvalues --- 0.25743 0.25915 0.26109 0.26609 0.27825 Eigenvalues --- 0.28789 0.29077 0.29407 0.30648 0.31658 Eigenvalues --- 0.32863 0.33478 0.34094 0.34432 0.34499 Eigenvalues --- 0.34573 0.34581 0.34738 0.35020 0.35263 Eigenvalues --- 0.35472 0.35487 0.35546 0.35601 0.35642 Eigenvalues --- 0.35705 0.35907 0.36035 0.36188 0.36372 Eigenvalues --- 0.37731 0.40225 0.41010 0.42330 0.42630 Eigenvalues --- 0.43069 0.44107 0.44966 0.45969 0.46670 Eigenvalues --- 0.46765 0.46850 0.47519 0.47546 0.47791 Eigenvalues --- 0.48109 0.49767 0.50702 0.51750 0.52820 Eigenvalues --- 0.53278 0.53948 0.56594 0.57834 0.62689 Eigenvalues --- 0.64788 0.71266 1.30323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.38373570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59609 0.40391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.735410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571595 2.611207 2 9 0 -3.549521 -0.897126 1.751076 3 9 0 -6.947296 -0.978517 -1.464770 4 8 0 -0.786412 0.288433 -1.238372 5 7 0 -2.180516 2.002253 0.773485 6 7 0 1.563253 -1.046938 0.241363 7 7 0 -1.974242 2.736707 -0.338705 8 7 0 -3.798846 3.473468 0.762289 9 7 0 8.678220 0.816141 -1.719451 10 6 0 -1.504054 -0.188478 -0.127715 11 6 0 -0.870764 -1.550164 0.279572 12 6 0 -1.369829 0.828196 1.031392 13 6 0 -2.977508 -0.400398 -0.488774 14 6 0 -0.778388 -2.495466 -0.920807 15 6 0 0.492168 -1.365282 0.895435 16 6 0 -3.933658 -0.749682 0.462335 17 6 0 -3.426578 -0.254424 -1.801824 18 6 0 2.659909 -0.941230 1.072558 19 6 0 -5.271458 -0.949373 0.170838 20 6 0 -4.760811 -0.446786 -2.148057 21 6 0 -3.278455 2.444682 1.407145 22 6 0 2.403256 -1.186831 2.393775 23 6 0 -5.659421 -0.790774 -1.151145 24 6 0 3.963366 -0.574836 0.487433 25 6 0 -2.968120 3.607890 -0.299667 26 6 0 5.148909 -0.668113 1.227475 27 6 0 4.018640 -0.123150 -0.836934 28 6 0 6.363532 -0.309296 0.665093 29 6 0 5.229487 0.236603 -1.409435 30 6 0 6.405817 0.145872 -0.657924 31 6 0 7.664666 0.517240 -1.246612 32 1 0 -1.528613 -1.982820 1.041193 33 1 0 -0.322137 1.130782 1.103921 34 1 0 -1.694216 0.405372 1.982306 35 1 0 -0.109018 -2.071964 -1.670137 36 1 0 -1.764322 -2.646631 -1.366341 37 1 0 -0.385599 -3.463926 -0.603919 38 1 0 -1.010274 1.228968 -1.350752 39 1 0 -2.700464 0.008091 -2.562261 40 1 0 -5.980415 -1.215598 0.944464 41 1 0 -5.107682 -0.334443 -3.168010 42 1 0 -3.645410 1.993858 2.318767 43 1 0 3.080918 -1.154975 3.233780 44 1 0 -3.090133 4.364769 -1.060805 45 1 0 5.128703 -1.036363 2.247665 46 1 0 3.098647 -0.057606 -1.406049 47 1 0 7.280431 -0.384408 1.238754 48 1 0 5.271324 0.588686 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970451 3.352052 6.051196 2.988021 0.000000 6 N 2.561594 5.333117 8.680151 3.081194 4.857625 7 N 5.886855 4.478106 6.308897 2.866075 1.348681 8 N 7.036565 4.487979 5.890051 4.818906 2.187143 9 N 9.348778 12.825658 15.730303 9.491532 11.204184 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567245 2.871539 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168073 6.375929 2.801965 5.006602 15 C 1.746457 4.157709 7.814461 2.987085 4.300977 16 C 5.213295 1.352832 3.584427 3.724949 3.277723 17 C 6.213514 3.612655 3.610177 2.753660 3.643827 18 C 2.536445 6.246547 9.936690 4.327770 5.673027 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107708 2.351667 4.142936 4.603381 21 C 5.810722 3.370378 5.781573 4.225926 1.342661 22 C 1.716613 5.994377 10.117539 5.053997 5.814341 23 C 7.468286 3.589690 1.338742 4.991844 4.858805 24 C 3.983087 7.625230 11.091285 5.126795 6.668620 25 C 7.005989 4.983849 6.182754 4.081643 2.085677 26 C 4.704224 8.717184 12.396077 6.497955 7.813925 27 C 4.970674 8.035789 11.017150 4.839326 6.748357 28 C 6.078994 9.989671 13.496753 7.423083 8.851879 29 C 6.288892 9.399211 12.237387 6.018555 7.924065 30 C 6.759239 10.295625 13.424638 7.217022 8.900573 31 C 8.193568 11.693783 14.689940 8.454179 10.159412 32 H 2.793051 2.401403 6.053975 3.302403 4.046906 33 H 3.272993 3.866165 7.412156 2.532082 2.078996 34 H 3.201765 2.278623 6.433687 3.348215 2.061010 35 H 4.394176 4.992194 6.928193 2.493343 5.182821 36 H 4.823985 3.995747 5.445688 3.096334 5.134607 37 H 3.898089 4.705834 7.069243 3.826667 5.915917 38 H 5.159413 4.537553 6.335157 0.973319 2.545549 39 H 6.413113 4.488340 4.495939 2.344114 3.920999 40 H 6.937534 2.580947 2.606813 5.831341 4.982271 41 H 8.317334 5.190557 2.588443 4.773348 5.437263 42 H 5.662983 2.947754 5.835462 4.871917 2.129291 43 H 2.453563 6.799089 11.075766 6.086034 6.610886 44 H 7.964206 5.983749 6.602393 4.685635 3.126261 45 H 4.431680 8.693536 12.633894 6.992577 8.051775 46 H 4.896169 7.407454 10.088236 3.904042 6.071486 47 H 6.783163 10.854180 14.494490 8.465390 9.768425 48 H 7.114333 9.875750 12.356794 6.181911 8.235079 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611742 10.911919 12.996061 0.000000 10 C 3.206485 2.970235 4.412259 10.354786 0.000000 11 C 2.485787 4.469585 5.834686 10.038854 1.555997 12 C 3.569768 2.425880 3.601390 10.417801 1.547634 13 C 4.644312 3.297043 4.152902 11.783486 1.531778 14 C 2.988671 5.398569 6.898127 10.051468 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533102 16 C 5.509376 4.078712 4.235935 12.894629 2.562437 17 C 5.449872 3.632748 4.539872 12.152326 2.550115 18 C 1.380113 6.082288 7.829517 6.863217 4.398394 19 C 6.835771 4.971766 4.698928 14.187450 3.855052 20 C 6.786995 4.601451 4.976332 13.505045 3.841220 21 C 6.082154 2.198691 1.321003 12.465545 3.526730 22 C 2.314747 6.482522 7.927560 7.765675 4.756227 23 C 7.360144 5.165630 5.030580 14.438598 4.321718 24 C 2.458449 6.848650 8.758781 5.388414 5.515465 25 C 6.518702 1.322225 1.354963 12.060136 4.072526 26 C 3.738028 8.048912 9.870735 4.831503 6.806504 27 C 2.836377 6.658952 8.752500 4.834542 5.568429 28 C 4.875074 8.933321 10.844016 3.508624 7.908353 29 C 4.220650 7.700045 9.833844 3.510802 6.867611 30 C 5.067736 8.777227 10.827052 2.596134 7.934669 31 C 6.472091 9.932717 12.007792 1.157675 9.263660 32 H 3.327948 4.937271 5.916319 10.937768 2.141638 33 H 3.006853 2.718385 4.206234 9.438053 2.157383 34 H 3.968777 3.301610 3.915498 11.020851 2.200228 35 H 2.738796 5.326827 7.091075 9.249819 2.805836 36 H 4.026970 5.484563 6.791610 11.007369 2.764860 37 H 3.217819 6.406401 7.851383 10.085445 3.493748 38 H 3.786505 2.055906 4.156784 9.704293 1.936179 39 H 5.210823 3.594015 4.926248 11.438432 2.719752 40 H 7.578240 5.772058 5.174917 15.036621 4.716179 41 H 7.525480 5.220668 5.626765 13.909467 4.717079 42 H 6.379045 3.225955 2.153001 13.021754 3.915771 43 H 3.357013 7.311804 8.652277 7.729786 5.766778 44 H 7.255082 2.101720 2.149503 12.309375 4.911044 45 H 4.091185 8.448502 10.111679 5.636386 7.096112 46 H 2.459711 5.889109 8.046464 5.656262 4.778715 47 H 5.841220 9.893366 11.741406 3.485127 8.892289 48 H 4.856236 7.842371 10.040253 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393137 3.862198 4.489374 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401289 5.874583 4.267439 2.215917 19 C 4.442846 4.372987 2.449217 4.875425 5.823865 20 C 4.716279 4.820087 2.436296 4.643590 6.140055 21 C 4.798665 2.529243 3.432137 6.006227 5.384725 22 C 3.914214 4.489164 6.154689 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175279 6.508502 24 C 4.935917 5.541422 7.011358 5.306240 3.583362 25 C 5.598209 3.471737 4.012758 6.513962 6.175298 26 C 6.157353 6.691138 8.309984 6.564083 4.720331 27 C 5.214329 5.781980 7.010291 5.352233 4.120679 28 C 7.350063 7.825148 9.412478 7.635538 5.970015 29 C 6.577108 7.061062 8.283005 6.617970 5.506419 30 C 7.530211 7.986240 9.400735 7.658889 6.298234 31 C 8.913864 9.322451 10.708513 8.970380 7.718613 32 H 1.095456 2.815514 2.635177 2.162195 2.118055 33 H 2.857973 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898679 4.204957 3.016086 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240185 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225057 2.442235 2.695895 3.756332 3.746041 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163579 5.044021 3.425809 5.672599 6.474499 41 H 5.596005 5.740928 3.423491 5.335048 6.995180 42 H 4.941363 2.862581 3.749779 6.234475 5.516271 43 H 4.949678 5.347207 7.150617 5.826813 3.494812 44 H 6.458222 4.454670 4.800700 7.240621 7.035143 45 H 6.334902 6.869266 8.579232 6.860169 4.840885 46 H 4.563471 5.166531 6.154556 4.605434 3.714913 47 H 8.289813 8.737299 10.402400 8.606092 6.867349 48 H 7.047254 7.494780 8.532626 6.957082 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394985 4.195783 6.844012 4.125545 4.816371 22 C 6.639129 7.242886 1.368139 7.993689 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247836 9.114464 25 C 4.527842 4.169428 7.365609 5.127903 4.803195 26 C 9.115104 9.104217 2.508728 10.477577 10.471187 27 C 8.082059 7.508629 2.482250 9.381053 8.882710 28 C 10.308597 10.096284 3.779179 11.663060 11.475353 29 C 9.404228 8.678856 3.761690 10.685207 10.040849 30 C 10.438474 9.906803 4.267106 11.757770 11.281193 31 C 11.791807 11.131910 5.705548 13.095932 12.495377 32 H 2.764046 3.830453 4.316203 3.979249 4.793518 33 H 4.121998 4.472103 3.631364 5.449171 5.724151 34 H 2.942713 4.213792 4.647513 4.232423 5.214410 35 H 4.574247 3.785102 4.058065 5.594657 4.950635 36 H 3.412988 2.945402 5.332020 4.188509 3.798597 37 H 4.592683 4.580768 4.295310 5.549310 5.534436 38 H 3.968440 2.870965 4.904328 5.021762 4.184539 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325122 4.699141 7.065749 3.990017 5.210890 43 H 7.553108 8.277427 2.212198 8.898655 9.537212 44 H 5.402694 4.690335 8.109737 5.874966 5.208103 45 H 9.240995 9.497506 2.735850 10.605853 10.838471 46 H 7.309113 6.540178 2.667728 8.563905 7.903993 47 H 11.246868 11.131130 4.656919 12.609898 12.508632 48 H 9.742284 8.761510 4.632128 10.968201 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814922 0.000000 23 C 4.762565 8.816467 0.000000 24 C 7.899830 2.538232 9.763687 0.000000 25 C 2.088677 7.687371 5.226506 8.133893 0.000000 26 C 8.985668 3.027859 11.067650 1.400670 9.300673 27 C 8.054641 3.765417 9.706148 1.400365 7.938774 28 C 10.054996 4.409331 12.168893 2.421337 10.166358 29 C 9.230050 4.947540 10.940317 2.420662 8.932969 30 C 10.165341 5.206675 12.111587 2.792281 9.999231 31 C 11.424069 6.621081 13.388477 4.230741 11.113278 32 H 4.774793 4.233517 4.826064 5.696569 5.926730 33 H 3.249322 3.803001 6.104450 4.653463 3.886818 34 H 2.645639 4.415166 5.193470 5.933269 4.133565 35 H 6.317839 4.859050 5.719945 4.845700 6.504875 36 H 5.992186 5.799845 4.319989 6.366728 6.458015 37 H 6.879291 4.684981 5.937878 5.333984 7.534758 38 H 3.772082 5.613356 5.072846 5.600869 3.255336 39 H 4.693318 7.213744 3.374146 7.351671 4.260226 40 H 4.572998 8.508071 2.162196 9.974880 5.821325 41 H 5.657000 9.384786 2.140186 9.782840 5.324200 42 H 1.081181 6.834382 4.883718 8.236834 3.149606 43 H 7.532313 1.079745 9.785384 2.942397 8.471186 44 H 3.132568 8.540007 5.760992 8.749205 1.080316 45 H 9.138077 2.733505 11.313525 2.160888 9.675564 46 H 7.405601 4.024597 8.792398 2.144887 7.173953 47 H 10.932619 5.075903 13.164973 3.406416 11.105763 48 H 9.555020 5.889517 11.091889 3.405840 9.031042 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076391 7.523519 8.388892 33 H 5.760523 4.917479 6.853069 6.159305 7.024209 34 H 6.967818 6.392509 8.195920 7.711683 8.523420 35 H 6.165448 4.640007 7.103112 5.822121 6.956037 36 H 7.644291 6.331736 8.697809 7.564937 8.663205 37 H 6.465396 5.532847 7.557304 6.772884 7.691352 38 H 6.941305 5.232801 7.797622 6.318454 7.526721 39 H 8.742540 6.938324 9.626660 8.016568 9.304292 40 H 11.146375 10.215083 12.380325 11.546066 12.563439 41 H 11.163749 9.421694 12.094713 10.501226 11.793723 42 H 9.252948 8.554404 10.402792 9.785256 10.644384 43 H 2.922137 4.302871 4.253103 5.302102 5.281338 44 H 9.922093 8.409886 10.686318 9.294051 10.398773 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348081 3.339766 0.000000 34 H 9.900863 2.572271 1.783362 0.000000 35 H 8.204482 3.061781 4.242452 4.689390 0.000000 36 H 9.946368 2.508470 4.738242 4.531343 1.778360 37 H 9.003861 2.491294 4.902253 4.834512 1.775070 38 H 8.704711 4.038027 2.551195 3.500766 3.436629 39 H 10.460693 4.280402 4.511958 4.671558 3.440655 40 H 13.928093 4.518465 6.127563 4.698527 6.484042 41 H 12.944112 5.765785 6.580101 6.222927 5.499932 42 H 11.950320 4.682627 3.642101 2.538435 6.704352 43 H 6.624271 5.171125 4.619714 5.177139 5.921568 44 H 11.423822 6.866486 4.775617 5.185165 7.119681 45 H 4.588546 6.831633 5.976313 6.978628 6.622338 46 H 4.604824 5.577363 4.406129 5.887854 3.796906 47 H 2.671638 8.955065 7.753258 9.039961 8.118710 48 H 2.672689 8.057870 6.640638 8.249652 6.050681 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058453 4.609621 2.411438 0.000000 40 H 5.016284 6.225306 5.995516 4.955059 0.000000 41 H 4.446378 6.218223 4.747150 2.505785 4.295408 42 H 6.217125 6.996847 4.581961 5.353562 4.200186 43 H 6.845620 5.663561 6.590825 8.268687 9.346250 44 H 7.142188 8.295283 3.774007 4.624592 6.596614 45 H 7.947818 6.665742 7.467756 9.247818 11.186731 46 H 5.509364 4.938259 4.305991 5.913614 9.449614 47 H 9.680482 8.464448 8.834270 10.687377 13.290128 48 H 7.817138 7.195409 6.406405 7.993930 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137095 0.000000 43 H 10.426378 7.483039 0.000000 44 H 5.531131 4.165460 9.326998 0.000000 45 H 11.601974 9.282907 2.275944 10.376294 0.000000 46 H 8.397915 7.972770 4.767866 7.614301 4.292868 47 H 13.148666 11.233725 4.712729 11.635775 2.464321 48 H 10.445793 10.201576 6.321615 9.276779 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891415 0.0619907 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183974936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000229 -0.000003045 -0.000001641 2 9 0.000000007 -0.000002293 -0.000001044 3 9 0.000000053 0.000001178 -0.000001160 4 8 0.000000013 0.000001408 0.000000551 5 7 0.000000045 -0.000000947 0.000002610 6 7 0.000000285 -0.000000192 -0.000001208 7 7 -0.000000218 0.000000361 0.000003286 8 7 -0.000000320 -0.000001331 0.000004136 9 7 0.000000096 0.000002670 0.000001178 10 6 -0.000000133 -0.000000021 -0.000000236 11 6 0.000000077 -0.000000425 -0.000001775 12 6 -0.000000210 -0.000001395 0.000001011 13 6 -0.000000003 0.000000294 -0.000000214 14 6 0.000000198 0.000001067 -0.000002747 15 6 -0.000000296 -0.000001047 -0.000001386 16 6 0.000000090 -0.000000883 -0.000001044 17 6 0.000000142 0.000001830 -0.000000041 18 6 0.000000344 -0.000001108 -0.000000714 19 6 0.000000179 -0.000000583 -0.000000985 20 6 0.000000090 0.000002144 -0.000000533 21 6 -0.000000434 -0.000001857 0.000002928 22 6 -0.000000052 -0.000002490 -0.000001405 23 6 -0.000000005 0.000000868 -0.000000884 24 6 -0.000000076 -0.000000315 -0.000000535 25 6 -0.000000163 0.000000099 0.000004088 26 6 -0.000000252 -0.000001144 -0.000000556 27 6 0.000000022 0.000001186 0.000000345 28 6 0.000000207 -0.000000298 -0.000000196 29 6 -0.000000082 0.000002072 0.000000406 30 6 -0.000000018 0.000001193 0.000000484 31 6 -0.000000076 0.000001942 0.000000918 32 1 0.000000129 -0.000001363 -0.000002254 33 1 -0.000000140 -0.000001304 0.000001399 34 1 -0.000000027 -0.000002426 0.000000567 35 1 0.000000163 0.000001895 -0.000002300 36 1 0.000000209 0.000001444 -0.000002998 37 1 0.000000271 0.000000626 -0.000003907 38 1 -0.000000035 0.000001464 0.000001504 39 1 -0.000000007 0.000002741 0.000000038 40 1 0.000000035 -0.000001556 -0.000001446 41 1 0.000000064 0.000003291 -0.000000385 42 1 -0.000000127 -0.000003041 0.000002400 43 1 -0.000000052 -0.000003559 -0.000001209 44 1 -0.000000287 0.000000980 0.000005134 45 1 0.000000035 -0.000002277 -0.000001023 46 1 0.000000013 0.000001878 0.000000121 47 1 -0.000000005 -0.000000952 -0.000000216 48 1 0.000000021 0.000003219 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001478 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 0.000000064 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 14 112 DE= 5.59D-11 DEPred=-1.74D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00232 0.00289 0.00392 0.00608 0.00739 Eigenvalues --- 0.00895 0.01090 0.01296 0.01472 0.01517 Eigenvalues --- 0.01742 0.01837 0.01936 0.02095 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02290 0.02318 0.02476 Eigenvalues --- 0.02508 0.02791 0.02854 0.03841 0.04076 Eigenvalues --- 0.04734 0.04907 0.05220 0.05523 0.05651 Eigenvalues --- 0.05718 0.05900 0.06103 0.06613 0.07131 Eigenvalues --- 0.07682 0.08151 0.08327 0.09297 0.12656 Eigenvalues --- 0.14676 0.15612 0.15935 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16019 Eigenvalues --- 0.16064 0.16100 0.16201 0.16495 0.17427 Eigenvalues --- 0.17688 0.19574 0.21206 0.22036 0.22294 Eigenvalues --- 0.22640 0.23047 0.23462 0.24066 0.24110 Eigenvalues --- 0.24435 0.24704 0.24940 0.25013 0.25226 Eigenvalues --- 0.25708 0.25877 0.26088 0.26614 0.27740 Eigenvalues --- 0.28571 0.29080 0.29391 0.30413 0.31621 Eigenvalues --- 0.32726 0.33429 0.34027 0.34438 0.34502 Eigenvalues --- 0.34570 0.34577 0.34734 0.35017 0.35269 Eigenvalues --- 0.35473 0.35487 0.35546 0.35591 0.35626 Eigenvalues --- 0.35705 0.35894 0.36043 0.36183 0.36364 Eigenvalues --- 0.37537 0.40224 0.41021 0.42335 0.42631 Eigenvalues --- 0.43066 0.44102 0.44876 0.45953 0.46669 Eigenvalues --- 0.46728 0.46827 0.47482 0.47551 0.47816 Eigenvalues --- 0.48110 0.49713 0.50271 0.51088 0.52782 Eigenvalues --- 0.52953 0.53883 0.56407 0.57304 0.62578 Eigenvalues --- 0.64730 0.69914 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.81745266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47442 0.52558 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 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 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1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 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A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 -0.00000 0.00000 -0.00000 3.12557 D5 -2.88204 -0.00000 -0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 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0.00000 0.00000 -0.00477 D25 3.13131 0.00000 -0.00000 -0.00000 -0.00000 3.13131 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D30 -0.90951 -0.00000 0.00000 -0.00000 -0.00000 -0.90951 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 0.00000 -0.00000 -0.00000 -2.99362 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00000 -0.00000 -0.82685 D35 1.22360 0.00000 0.00000 -0.00000 -0.00000 1.22360 D36 1.18434 0.00000 0.00000 -0.00000 -0.00000 1.18434 D37 -2.95022 -0.00000 0.00000 -0.00000 -0.00000 -2.95022 D38 -0.89977 0.00000 0.00000 -0.00000 -0.00000 -0.89977 D39 1.29236 0.00000 0.00000 -0.00000 0.00000 1.29236 D40 -0.78820 0.00000 0.00000 -0.00000 0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 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-0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02368 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? 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=-8.917742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571591 2.611208 2 9 0 -3.549521 -0.897125 1.751076 3 9 0 -6.947296 -0.978519 -1.464770 4 8 0 -0.786412 0.288434 -1.238371 5 7 0 -2.180517 2.002254 0.773485 6 7 0 1.563254 -1.046938 0.241364 7 7 0 -1.974242 2.736708 -0.338706 8 7 0 -3.798851 3.473465 0.762284 9 7 0 8.678222 0.816138 -1.719451 10 6 0 -1.504054 -0.188477 -0.127714 11 6 0 -0.870764 -1.550162 0.279573 12 6 0 -1.369829 0.828198 1.031393 13 6 0 -2.977508 -0.400398 -0.488774 14 6 0 -0.778387 -2.495465 -0.920805 15 6 0 0.492169 -1.365280 0.895436 16 6 0 -3.933658 -0.749682 0.462335 17 6 0 -3.426577 -0.254425 -1.801823 18 6 0 2.659909 -0.941228 1.072558 19 6 0 -5.271457 -0.949374 0.170838 20 6 0 -4.760810 -0.446788 -2.148056 21 6 0 -3.278458 2.444681 1.407143 22 6 0 2.403257 -1.186827 2.393776 23 6 0 -5.659420 -0.790776 -1.151145 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968123 3.607889 -0.299671 26 6 0 5.148911 -0.668123 1.227472 27 6 0 4.018640 -0.123141 -0.836931 28 6 0 6.363534 -0.309307 0.665090 29 6 0 5.229487 0.236611 -1.409432 30 6 0 6.405818 0.145871 -0.657925 31 6 0 7.664668 0.517238 -1.246612 32 1 0 -1.528612 -1.982819 1.041194 33 1 0 -0.322137 1.130784 1.103921 34 1 0 -1.694216 0.405374 1.982306 35 1 0 -0.109018 -2.071964 -1.670136 36 1 0 -1.764322 -2.646631 -1.366339 37 1 0 -0.385598 -3.463925 -0.603917 38 1 0 -1.010274 1.228969 -1.350752 39 1 0 -2.700464 0.008090 -2.562261 40 1 0 -5.980414 -1.215599 0.944464 41 1 0 -5.107681 -0.334445 -3.168010 42 1 0 -3.645414 1.993856 2.318764 43 1 0 3.080918 -1.154969 3.233781 44 1 0 -3.090137 4.364766 -1.060809 45 1 0 5.128706 -1.036381 2.247659 46 1 0 3.098645 -0.057590 -1.406044 47 1 0 7.280434 -0.384426 1.238749 48 1 0 5.271323 0.588701 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970450 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333118 8.680151 3.081195 4.857627 7 N 5.886853 4.478106 6.308898 2.866075 1.348681 8 N 7.036565 4.487977 5.890046 4.818904 2.187143 9 N 9.348777 12.825659 15.730304 9.491533 11.204187 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567244 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168072 6.375928 2.801965 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300977 16 C 5.213295 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246548 9.936690 4.327770 5.673029 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107708 2.351667 4.142936 4.603382 21 C 5.810721 3.370375 5.781570 4.225924 1.342661 22 C 1.716613 5.994377 10.117539 5.053996 5.814341 23 C 7.468286 3.589690 1.338742 4.991845 4.858805 24 C 3.983087 7.625231 11.091285 5.126795 6.668622 25 C 7.005988 4.983847 6.182751 4.081642 2.085677 26 C 4.704224 8.717186 12.396077 6.497957 7.813931 27 C 4.970673 8.035788 11.017150 4.839325 6.748354 28 C 6.078994 9.989673 13.496753 7.423085 8.851885 29 C 6.288892 9.399211 12.237387 6.018554 7.924063 30 C 6.759239 10.295626 13.424638 7.217023 8.900575 31 C 8.193568 11.693784 14.689941 8.454180 10.159415 32 H 2.793052 2.401403 6.053975 3.302403 4.046907 33 H 3.272993 3.866165 7.412156 2.532081 2.078995 34 H 3.201764 2.278624 6.433688 3.348215 2.061010 35 H 4.394177 4.992194 6.928192 2.493343 5.182821 36 H 4.823985 3.995746 5.445687 3.096335 5.134607 37 H 3.898089 4.705834 7.069243 3.826667 5.915918 38 H 5.159412 4.537553 6.335158 0.973319 2.545549 39 H 6.413113 4.488340 4.495939 2.344114 3.920999 40 H 6.937534 2.580948 2.606813 5.831341 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437264 42 H 5.662982 2.947751 5.835458 4.871916 2.129291 43 H 2.453563 6.799090 11.075766 6.086033 6.610885 44 H 7.964205 5.983747 6.602390 4.685633 3.126261 45 H 4.431680 8.693539 12.633895 6.992579 8.051784 46 H 4.896168 7.407452 10.088236 3.904039 6.071479 47 H 6.783163 10.854182 14.494491 8.465392 9.768434 48 H 7.114332 9.875749 12.356794 6.181909 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911922 12.996066 0.000000 10 C 3.206486 2.970235 4.412257 10.354787 0.000000 11 C 2.485787 4.469585 5.834684 10.038854 1.555997 12 C 3.569770 2.425880 3.601389 10.417803 1.547634 13 C 4.644312 3.297044 4.152898 11.783487 1.531778 14 C 2.988671 5.398569 6.898124 10.051468 2.545149 15 C 1.294749 4.942934 6.468696 8.866097 2.533102 16 C 5.509376 4.078712 4.235932 12.894630 2.562437 17 C 5.449872 3.632749 4.539867 12.152327 2.550115 18 C 1.380113 6.082289 7.829519 6.863216 4.398395 19 C 6.835771 4.971766 4.698923 14.187451 3.855052 20 C 6.786995 4.601451 4.976327 13.505046 3.841220 21 C 6.082155 2.198692 1.321003 12.465550 3.526728 22 C 2.314747 6.482521 7.927561 7.765674 4.756226 23 C 7.360144 5.165630 5.030575 14.438599 4.321718 24 C 2.458449 6.848651 8.758785 5.388414 5.515466 25 C 6.518704 1.322225 1.354963 12.060140 4.072524 26 C 3.738027 8.048919 9.870744 4.831503 6.806506 27 C 2.836378 6.658949 8.752498 4.834542 5.568429 28 C 4.875073 8.933327 10.844025 3.508624 7.908355 29 C 4.220651 7.700043 9.833843 3.510802 6.867611 30 C 5.067736 8.777229 10.827057 2.596134 7.934670 31 C 6.472091 9.932720 12.007797 1.157675 9.263661 32 H 3.327948 4.937271 5.916317 10.937769 2.141638 33 H 3.006855 2.718384 4.206235 9.438056 2.157383 34 H 3.968778 3.301610 3.915499 11.020853 2.200229 35 H 2.738796 5.326827 7.091073 9.249819 2.805836 36 H 4.026970 5.484563 6.791606 11.007369 2.764860 37 H 3.217817 6.406401 7.851381 10.085444 3.493748 38 H 3.786506 2.055906 4.156783 9.704294 1.936180 39 H 5.210823 3.594016 4.926244 11.438433 2.719753 40 H 7.578240 5.772059 5.174913 15.036622 4.716180 41 H 7.525480 5.220669 5.626760 13.909468 4.717079 42 H 6.379047 3.225955 2.153001 13.021758 3.915770 43 H 3.357013 7.311802 8.652278 7.729785 5.766777 44 H 7.255083 2.101720 2.149503 12.309380 4.911043 45 H 4.091183 8.448512 10.111692 5.636386 7.096114 46 H 2.459713 5.889100 8.046456 5.656262 4.778713 47 H 5.841220 9.893375 11.741418 3.485127 8.892291 48 H 4.856237 7.842365 10.040248 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862197 4.489374 17 C 3.541657 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401290 5.874583 4.267439 2.215917 19 C 4.442846 4.372987 2.449217 4.875425 5.823865 20 C 4.716279 4.820087 2.436296 4.643589 6.140054 21 C 4.798664 2.529243 3.432134 6.006225 5.384726 22 C 3.914214 4.489164 6.154689 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175278 6.508502 24 C 4.935917 5.541424 7.011359 5.306240 3.583362 25 C 5.598207 3.471736 4.012756 6.513960 6.175298 26 C 6.157352 6.691143 8.309986 6.564080 4.720331 27 C 5.214330 5.781979 7.010290 5.352235 4.120680 28 C 7.350062 7.825152 9.412480 7.635535 5.970014 29 C 6.577108 7.061061 8.283005 6.617972 5.506420 30 C 7.530211 7.986242 9.400736 7.658889 6.298234 31 C 8.913864 9.322453 10.708514 8.970379 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720569 1.090066 2.898680 4.204957 3.016087 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756333 3.746041 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163579 5.044022 3.425809 5.672599 6.474499 41 H 5.596004 5.740928 3.423491 5.335047 6.995180 42 H 4.941361 2.862581 3.749776 6.234473 5.516271 43 H 4.949678 5.347206 7.150617 5.826814 3.494812 44 H 6.458221 4.454670 4.800698 7.240619 7.035143 45 H 6.334901 6.869273 8.579233 6.860163 4.840884 46 H 4.563473 5.166525 6.154555 4.605440 3.714914 47 H 8.289812 8.737306 10.402402 8.606088 6.867349 48 H 7.047256 7.494777 8.532626 6.957086 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394982 4.195780 6.844014 4.125542 4.816368 22 C 6.639130 7.242886 1.368139 7.993689 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743038 1.474997 9.247837 9.114465 25 C 4.527840 4.169425 7.365611 5.127901 4.803192 26 C 9.115105 9.104218 2.508728 10.477579 10.471187 27 C 8.082059 7.508629 2.482250 9.381053 8.882710 28 C 10.308599 10.096285 3.779179 11.663062 11.475354 29 C 9.404228 8.678856 3.761690 10.685207 10.040849 30 C 10.438475 9.906803 4.267106 11.757771 11.281194 31 C 11.791808 11.131911 5.705548 13.095932 12.495377 32 H 2.764046 3.830453 4.316203 3.979249 4.793518 33 H 4.121998 4.472103 3.631366 5.449171 5.724151 34 H 2.942714 4.213793 4.647514 4.232424 5.214411 35 H 4.574246 3.785101 4.058065 5.594656 4.950634 36 H 3.412987 2.945401 5.332020 4.188507 3.798596 37 H 4.592683 4.580767 4.295309 5.549310 5.534435 38 H 3.968440 2.870965 4.904328 5.021762 4.184540 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325119 4.699137 7.065752 3.990013 5.210886 43 H 7.553108 8.277426 2.212197 8.898655 9.537211 44 H 5.402692 4.690332 8.109739 5.874963 5.208100 45 H 9.240996 9.497507 2.735849 10.605855 10.838472 46 H 7.309112 6.540177 2.667728 8.563904 7.903993 47 H 11.246870 11.131131 4.656919 12.609900 12.508633 48 H 9.742284 8.761510 4.632128 10.968201 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814923 0.000000 23 C 4.762562 8.816467 0.000000 24 C 7.899834 2.538232 9.763688 0.000000 25 C 2.088677 7.687371 5.226504 8.133896 0.000000 26 C 8.985676 3.027860 11.067651 1.400670 9.300681 27 C 8.054639 3.765416 9.706148 1.400365 7.938771 28 C 10.055004 4.409331 12.168893 2.421337 10.166367 29 C 9.230049 4.947539 10.940317 2.420662 8.932967 30 C 10.165345 5.206675 12.111588 2.792281 9.999234 31 C 11.424073 6.621081 13.388478 4.230740 11.113282 32 H 4.774791 4.233518 4.826064 5.696569 5.926729 33 H 3.249323 3.803001 6.104450 4.653465 3.886818 34 H 2.645640 4.415166 5.193471 5.933270 4.133565 35 H 6.317837 4.859050 5.719944 4.845700 6.504873 36 H 5.992183 5.799845 4.319988 6.366728 6.458013 37 H 6.879289 4.684981 5.937878 5.333982 7.534756 38 H 3.772081 5.613355 5.072847 5.600869 3.255335 39 H 4.693316 7.213743 3.374146 7.351671 4.260224 40 H 4.572995 8.508071 2.162196 9.974880 5.821323 41 H 5.656997 9.384786 2.140186 9.782840 5.324197 42 H 1.081181 6.834383 4.883714 8.236838 3.149607 43 H 7.532314 1.079745 9.785384 2.942397 8.471185 44 H 3.132568 8.540007 5.760989 8.749207 1.080316 45 H 9.138089 2.733507 11.313526 2.160887 9.675575 46 H 7.405594 4.024596 8.792397 2.144887 7.173944 47 H 10.932630 5.075903 13.164974 3.406416 11.105774 48 H 9.555016 5.889516 11.091889 3.405840 9.031036 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144734 8.076390 7.523519 8.388892 33 H 5.760529 4.917477 6.853075 6.159304 7.024211 34 H 6.967823 6.392507 8.195924 7.711682 8.523422 35 H 6.165446 4.640011 7.103110 5.822123 6.956037 36 H 7.644288 6.331739 8.697807 7.564939 8.663204 37 H 6.465391 5.532851 7.557300 6.772887 7.691351 38 H 6.941308 5.232799 7.797625 6.318452 7.526722 39 H 8.742541 6.938324 9.626661 8.016568 9.304292 40 H 11.146376 10.215083 12.380327 11.546066 12.563440 41 H 11.163749 9.421694 12.094713 10.501226 11.793723 42 H 9.252956 8.554403 10.402800 9.785256 10.644388 43 H 2.922138 4.302869 4.253103 5.302101 5.281337 44 H 9.922102 8.409883 10.686327 9.294049 10.398777 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348083 3.339766 0.000000 34 H 9.900865 2.572272 1.783362 0.000000 35 H 8.204482 3.061781 4.242452 4.689391 0.000000 36 H 9.946368 2.508470 4.738243 4.531343 1.778360 37 H 9.003859 2.491294 4.902253 4.834512 1.775070 38 H 8.704712 4.038027 2.551194 3.500766 3.436629 39 H 10.460694 4.280402 4.511958 4.671559 3.440654 40 H 13.928094 4.518465 6.127564 4.698528 6.484041 41 H 12.944112 5.765784 6.580100 6.222928 5.499930 42 H 11.950324 4.682625 3.642102 2.538435 6.704350 43 H 6.624270 5.171126 4.619714 5.177138 5.921569 44 H 11.423826 6.866485 4.775617 5.185165 7.119679 45 H 4.588546 6.831631 5.976322 6.978634 6.622333 46 H 4.604824 5.577364 4.406122 5.887849 3.796913 47 H 2.671638 8.955064 7.753266 9.039967 8.118706 48 H 2.672689 8.057871 6.640634 8.249649 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792831 0.000000 39 H 3.058453 4.609621 2.411439 0.000000 40 H 5.016283 6.225306 5.995517 4.955059 0.000000 41 H 4.446377 6.218222 4.747150 2.505785 4.295408 42 H 6.217122 6.996845 4.581960 5.353559 4.200182 43 H 6.845620 5.663562 6.590823 8.268687 9.346250 44 H 7.142185 8.295281 3.774006 4.624589 6.596612 45 H 7.947812 6.665733 7.467760 9.247818 11.186733 46 H 5.509370 4.938266 4.305985 5.913613 9.449614 47 H 9.680478 8.464441 8.834274 10.687379 13.290130 48 H 7.817142 7.195414 6.406401 7.993930 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137092 0.000000 43 H 10.426377 7.483040 0.000000 44 H 5.531127 4.165460 9.326998 0.000000 45 H 11.601974 9.282918 2.275947 10.376306 0.000000 46 H 8.397915 7.972763 4.767864 7.614292 4.292868 47 H 13.148666 11.233735 4.712730 11.635787 2.464321 48 H 10.445793 10.201572 6.321613 9.276772 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891417 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184610809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1444 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000003020 -0.000001670 2 9 -0.000000006 -0.000002308 -0.000001063 3 9 0.000000014 0.000001178 -0.000001175 4 8 0.000000009 0.000001386 0.000000490 5 7 -0.000000043 -0.000001040 0.000002550 6 7 0.000000375 -0.000000101 -0.000001232 7 7 -0.000000256 0.000000257 0.000003282 8 7 -0.000000281 -0.000001249 0.000004120 9 7 0.000000112 0.000002680 0.000001166 10 6 -0.000000158 -0.000000011 -0.000000175 11 6 0.000000037 -0.000000398 -0.000001774 12 6 -0.000000157 -0.000001370 0.000001031 13 6 -0.000000078 0.000000270 -0.000000281 14 6 0.000000178 0.000001034 -0.000002764 15 6 -0.000000359 -0.000001131 -0.000001293 16 6 0.000000140 -0.000000820 -0.000001043 17 6 0.000000208 0.000001819 0.000000014 18 6 0.000000378 -0.000001082 -0.000000619 19 6 0.000000201 -0.000000591 -0.000000964 20 6 0.000000097 0.000002156 -0.000000574 21 6 -0.000000331 -0.000001878 0.000002889 22 6 -0.000000034 -0.000002552 -0.000001468 23 6 0.000000011 0.000000861 -0.000000830 24 6 -0.000000122 -0.000000305 -0.000000562 25 6 -0.000000211 0.000000158 0.000004189 26 6 -0.000000234 -0.000001082 -0.000000573 27 6 0.000000060 0.000001147 0.000000302 28 6 0.000000150 -0.000000237 -0.000000204 29 6 -0.000000016 0.000001988 0.000000468 30 6 0.000000063 0.000001234 0.000000401 31 6 -0.000000254 0.000001892 0.000001001 32 1 0.000000157 -0.000001352 -0.000002242 33 1 -0.000000116 -0.000001325 0.000001423 34 1 -0.000000039 -0.000002421 0.000000543 35 1 0.000000181 0.000001908 -0.000002309 36 1 0.000000228 0.000001448 -0.000002989 37 1 0.000000271 0.000000626 -0.000003908 38 1 -0.000000050 0.000001469 0.000001509 39 1 0.000000005 0.000002757 0.000000039 40 1 0.000000035 -0.000001557 -0.000001438 41 1 0.000000052 0.000003297 -0.000000405 42 1 -0.000000149 -0.000003014 0.000002387 43 1 -0.000000060 -0.000003568 -0.000001232 44 1 -0.000000289 0.000000987 0.000005144 45 1 0.000000038 -0.000002235 -0.000000990 46 1 0.000000035 0.000001830 0.000000096 47 1 -0.000000018 -0.000000906 -0.000000184 48 1 0.000000012 0.000003171 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000065 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 14 113 DE= -7.32D-11 DEPred=-8.92D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.77792285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66549 0.33451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 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D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000003 0.000004 YES Predicted change in Energy=-3.156510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571592 2.611207 2 9 0 -3.549520 -0.897127 1.751076 3 9 0 -6.947297 -0.978518 -1.464767 4 8 0 -0.786413 0.288434 -1.238372 5 7 0 -2.180516 2.002254 0.773485 6 7 0 1.563254 -1.046938 0.241363 7 7 0 -1.974240 2.736709 -0.338704 8 7 0 -3.798851 3.473464 0.762283 9 7 0 8.678222 0.816138 -1.719450 10 6 0 -1.504054 -0.188477 -0.127715 11 6 0 -0.870763 -1.550162 0.279571 12 6 0 -1.369829 0.828197 1.031392 13 6 0 -2.977509 -0.400398 -0.488774 14 6 0 -0.778387 -2.495465 -0.920808 15 6 0 0.492169 -1.365280 0.895435 16 6 0 -3.933657 -0.749684 0.462336 17 6 0 -3.426579 -0.254423 -1.801823 18 6 0 2.659909 -0.941228 1.072558 19 6 0 -5.271457 -0.949374 0.170840 20 6 0 -4.760812 -0.446786 -2.148055 21 6 0 -3.278459 2.444679 1.407141 22 6 0 2.403256 -1.186828 2.393775 23 6 0 -5.659422 -0.790775 -1.151143 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968121 3.607890 -0.299670 26 6 0 5.148910 -0.668118 1.227475 27 6 0 4.018641 -0.123146 -0.836932 28 6 0 6.363534 -0.309302 0.665092 29 6 0 5.229488 0.236606 -1.409433 30 6 0 6.405819 0.145871 -0.657924 31 6 0 7.664668 0.517238 -1.246611 32 1 0 -1.528612 -1.982820 1.041192 33 1 0 -0.322137 1.130783 1.103920 34 1 0 -1.694216 0.405373 1.982306 35 1 0 -0.109017 -2.071962 -1.670138 36 1 0 -1.764321 -2.646630 -1.366342 37 1 0 -0.385597 -3.463924 -0.603920 38 1 0 -1.010274 1.228969 -1.350752 39 1 0 -2.700466 0.008092 -2.562261 40 1 0 -5.980413 -1.215600 0.944466 41 1 0 -5.107684 -0.334442 -3.168008 42 1 0 -3.645416 1.993853 2.318761 43 1 0 3.080917 -1.154970 3.233781 44 1 0 -3.090134 4.364768 -1.060808 45 1 0 5.128705 -1.036372 2.247662 46 1 0 3.098647 -0.057598 -1.406046 47 1 0 7.280433 -0.384418 1.238752 48 1 0 5.271324 0.588692 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970450 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333117 8.680153 3.081196 4.857627 7 N 5.886853 4.478109 6.308901 2.866075 1.348681 8 N 7.036564 4.487978 5.890044 4.818902 2.187143 9 N 9.348777 12.825658 15.730306 9.491535 11.204186 10 C 3.804042 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125303 6.347736 2.385729 3.818254 12 C 3.567244 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168072 6.375930 2.801965 5.006602 15 C 1.746457 4.157708 7.814461 2.987085 4.300977 16 C 5.213293 1.352832 3.584427 3.724948 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246546 9.936691 4.327772 5.673028 19 C 6.521840 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107707 2.351667 4.142936 4.603381 21 C 5.810721 3.370376 5.781567 4.225923 1.342661 22 C 1.716613 5.994375 10.117539 5.053997 5.814340 23 C 7.468285 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625230 11.091286 5.126797 6.668621 25 C 7.005987 4.983850 6.182753 4.081641 2.085677 26 C 4.704224 8.717183 12.396078 6.497958 7.813928 27 C 4.970673 8.035788 11.017152 4.839328 6.748356 28 C 6.078994 9.989671 13.496754 7.423086 8.851883 29 C 6.288891 9.399210 12.237389 6.018556 7.924065 30 C 6.759239 10.295625 13.424640 7.217025 8.900575 31 C 8.193568 11.693783 14.689942 8.454182 10.159415 32 H 2.793052 2.401402 6.053974 3.302403 4.046907 33 H 3.272992 3.866165 7.412156 2.532082 2.078995 34 H 3.201763 2.278624 6.433687 3.348215 2.061010 35 H 4.394177 4.992194 6.928194 2.493343 5.182821 36 H 4.823985 3.995746 5.445689 3.096333 5.134608 37 H 3.898090 4.705833 7.069244 3.826667 5.915918 38 H 5.159412 4.537554 6.335159 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344114 3.920998 40 H 6.937532 2.580947 2.606813 5.831341 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437263 42 H 5.662983 2.947750 5.835451 4.871914 2.129291 43 H 2.453563 6.799087 11.075765 6.086034 6.610885 44 H 7.964204 5.983750 6.602394 4.685633 3.126261 45 H 4.431680 8.693536 12.633895 6.992579 8.051779 46 H 4.896168 7.407453 10.088238 3.904042 6.071483 47 H 6.783163 10.854179 14.494491 8.465393 9.768430 48 H 7.114332 9.875749 12.356796 6.181912 8.235078 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611741 10.911920 12.996066 0.000000 10 C 3.206486 2.970236 4.412256 10.354787 0.000000 11 C 2.485787 4.469585 5.834684 10.038854 1.555997 12 C 3.569769 2.425880 3.601389 10.417803 1.547634 13 C 4.644313 3.297046 4.152898 11.783488 1.531778 14 C 2.988671 5.398570 6.898124 10.051467 2.545149 15 C 1.294750 4.942933 6.468696 8.866097 2.533103 16 C 5.509376 4.078715 4.235932 12.894630 2.562437 17 C 5.449874 3.632751 4.539865 12.152329 2.550115 18 C 1.380113 6.082288 7.829519 6.863216 4.398395 19 C 6.835771 4.971769 4.698923 14.187452 3.855052 20 C 6.786996 4.601454 4.976324 13.505048 3.841220 21 C 6.082155 2.198691 1.321003 12.465550 3.526727 22 C 2.314746 6.482520 7.927561 7.765674 4.756227 23 C 7.360145 5.165633 5.030573 14.438600 4.321718 24 C 2.458449 6.848650 8.758784 5.388414 5.515466 25 C 6.518703 1.322225 1.354963 12.060139 4.072525 26 C 3.738027 8.048915 9.870741 4.831503 6.806506 27 C 2.836377 6.658950 8.752501 4.834542 5.568430 28 C 4.875073 8.933323 10.844023 3.508624 7.908355 29 C 4.220650 7.700044 9.833845 3.510802 6.867612 30 C 5.067735 8.777228 10.827056 2.596134 7.934671 31 C 6.472091 9.932718 12.007797 1.157675 9.263662 32 H 3.327948 4.937272 5.916318 10.937768 2.141638 33 H 3.006854 2.718383 4.206235 9.438055 2.157383 34 H 3.968778 3.301610 3.915499 11.020852 2.200229 35 H 2.738796 5.326828 7.091072 9.249818 2.805836 36 H 4.026970 5.484564 6.791606 11.007368 2.764860 37 H 3.217818 6.406402 7.851381 10.085443 3.493748 38 H 3.786507 2.055906 4.156782 9.704294 1.936180 39 H 5.210826 3.594017 4.926240 11.438436 2.719753 40 H 7.578240 5.772062 5.174914 15.036622 4.716179 41 H 7.525482 5.220671 5.626756 13.909471 4.717079 42 H 6.379047 3.225955 2.153001 13.021760 3.915768 43 H 3.357013 7.311801 8.652278 7.729786 5.766778 44 H 7.255083 2.101720 2.149503 12.309378 4.911043 45 H 4.091184 8.448506 10.111687 5.636386 7.096114 46 H 2.459712 5.889105 8.046461 5.656261 4.778715 47 H 5.841220 9.893370 11.741414 3.485127 8.892291 48 H 4.856235 7.842368 10.040253 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862197 4.489373 17 C 3.541657 3.664614 1.395375 3.579299 4.885262 18 C 3.669507 4.401290 5.874584 4.267439 2.215918 19 C 4.442845 4.372987 2.449217 4.875425 5.823865 20 C 4.716279 4.820086 2.436296 4.643591 6.140055 21 C 4.798663 2.529243 3.432132 6.006224 5.384725 22 C 3.914215 4.489163 6.154688 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175280 6.508502 24 C 4.935918 5.541423 7.011359 5.306240 3.583362 25 C 5.598208 3.471736 4.012757 6.513961 6.175298 26 C 6.157353 6.691141 8.309986 6.564081 4.720331 27 C 5.214329 5.781980 7.010292 5.352233 4.120679 28 C 7.350062 7.825151 9.412480 7.635536 5.970015 29 C 6.577108 7.061062 8.283006 6.617970 5.506419 30 C 7.530211 7.986242 9.400737 7.658888 6.298234 31 C 8.913863 9.322453 10.708515 8.970379 7.718612 32 H 1.095456 2.815515 2.635176 2.162194 2.118054 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898679 4.204958 3.016086 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225057 2.442234 2.695896 3.756333 3.746041 39 H 3.721824 3.918866 2.131423 3.557605 4.902523 40 H 5.163578 5.044021 3.425809 5.672599 6.474498 41 H 5.596005 5.740928 3.423491 5.335049 6.995181 42 H 4.941360 2.862581 3.749772 6.234472 5.516271 43 H 4.949678 5.347206 7.150616 5.826813 3.494812 44 H 6.458221 4.454670 4.800700 7.240619 7.035143 45 H 6.334902 6.869270 8.579233 6.860166 4.840885 46 H 4.563472 5.166529 6.154557 4.605436 3.714913 47 H 8.289812 8.737303 10.402402 8.606090 6.867349 48 H 7.047255 7.494780 8.532627 6.957082 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766026 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394981 4.195777 6.844014 4.125540 4.816364 22 C 6.639128 7.242886 1.368139 7.993688 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.898999 7.743039 1.474997 9.247837 9.114466 25 C 4.527842 4.169425 7.365610 5.127903 4.803193 26 C 9.115104 9.104219 2.508727 10.477578 10.471188 27 C 8.082060 7.508631 2.482250 9.381054 8.882712 28 C 10.308598 10.096286 3.779179 11.663061 11.475355 29 C 9.404229 8.678858 3.761690 10.685208 10.040851 30 C 10.438475 9.906805 4.267106 11.757771 11.281196 31 C 11.791808 11.131913 5.705548 13.095933 12.495379 32 H 2.764045 3.830452 4.316203 3.979248 4.793518 33 H 4.121998 4.472102 3.631366 5.449171 5.724151 34 H 2.942714 4.213792 4.647513 4.232423 5.214410 35 H 4.574247 3.785103 4.058065 5.594657 4.950637 36 H 3.412988 2.945403 5.332021 4.188509 3.798598 37 H 4.592683 4.580769 4.295310 5.549310 5.534436 38 H 3.968441 2.870966 4.904329 5.021763 4.184541 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870519 3.398951 1.083164 42 H 3.325115 4.699132 7.065752 3.990008 5.210880 43 H 7.553107 8.277427 2.212197 8.898653 9.537211 44 H 5.402695 4.690333 8.109737 5.874967 5.208102 45 H 9.240995 9.497508 2.735849 10.605853 10.838473 46 H 7.309113 6.540180 2.667728 8.563906 7.903996 47 H 11.246869 11.131132 4.656919 12.609899 12.508634 48 H 9.742285 8.761513 4.632127 10.968202 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814923 0.000000 23 C 4.762559 8.816466 0.000000 24 C 7.899833 2.538232 9.763688 0.000000 25 C 2.088677 7.687370 5.226505 8.133895 0.000000 26 C 8.985673 3.027860 11.067651 1.400670 9.300677 27 C 8.054641 3.765416 9.706150 1.400365 7.938773 28 C 10.055002 4.409331 12.168894 2.421337 10.166363 29 C 9.230051 4.947540 10.940319 2.420662 8.932969 30 C 10.165345 5.206675 12.111589 2.792281 9.999233 31 C 11.424073 6.621081 13.388479 4.230740 11.113281 32 H 4.774791 4.233518 4.826064 5.696569 5.926730 33 H 3.249324 3.803001 6.104450 4.653465 3.886818 34 H 2.645640 4.415165 5.193470 5.933270 4.133565 35 H 6.317836 4.859050 5.719946 4.845700 6.504873 36 H 5.992182 5.799845 4.319990 6.366728 6.458013 37 H 6.879289 4.684981 5.937879 5.333982 7.534756 38 H 3.772080 5.613355 5.072848 5.600870 3.255334 39 H 4.693312 7.213744 3.374146 7.351673 4.260223 40 H 4.572994 8.508069 2.162196 9.974879 5.821326 41 H 5.656993 9.384787 2.140186 9.782842 5.324197 42 H 1.081181 6.834383 4.883708 8.236838 3.149606 43 H 7.532314 1.079745 9.785383 2.942397 8.471184 44 H 3.132568 8.540005 5.760992 8.749206 1.080316 45 H 9.138084 2.733506 11.313526 2.160888 9.675569 46 H 7.405599 4.024596 8.792400 2.144887 7.173949 47 H 10.932627 5.075903 13.164974 3.406416 11.105769 48 H 9.555019 5.889516 11.091891 3.405840 9.031040 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760526 4.917479 6.853073 6.159305 7.024211 34 H 6.967820 6.392508 8.195922 7.711683 8.523421 35 H 6.165447 4.640008 7.103111 5.822121 6.956037 36 H 7.644289 6.331737 8.697807 7.564937 8.663204 37 H 6.465393 5.532848 7.557301 6.772884 7.691350 38 H 6.941307 5.232801 7.797625 6.318454 7.526722 39 H 8.742543 6.938327 9.626663 8.016571 9.304295 40 H 11.146375 10.215083 12.380325 11.546066 12.563439 41 H 11.163751 9.421697 12.094715 10.501230 11.793726 42 H 9.252954 8.554405 10.402799 9.785258 10.644389 43 H 2.922137 4.302870 4.253103 5.302101 5.281337 44 H 9.922097 8.409885 10.686322 9.294050 10.398775 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348083 3.339767 0.000000 34 H 9.900864 2.572272 1.783362 0.000000 35 H 8.204481 3.061781 4.242452 4.689391 0.000000 36 H 9.946368 2.508470 4.738242 4.531344 1.778360 37 H 9.003858 2.491294 4.902253 4.834512 1.775070 38 H 8.704713 4.038027 2.551194 3.500766 3.436630 39 H 10.460696 4.280402 4.511958 4.671558 3.440657 40 H 13.928093 4.518464 6.127563 4.698527 6.484042 41 H 12.944115 5.765784 6.580100 6.222927 5.499933 42 H 11.950325 4.682624 3.642103 2.538435 6.704348 43 H 6.624271 5.171125 4.619713 5.177137 5.921568 44 H 11.423825 6.866486 4.775616 5.185165 7.119680 45 H 4.588546 6.831632 5.976318 6.978630 6.622336 46 H 4.604824 5.577363 4.406126 5.887852 3.796909 47 H 2.671638 8.955065 7.753262 9.039964 8.118708 48 H 2.672689 8.057870 6.640637 8.249651 6.050682 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058453 4.609622 2.411440 0.000000 40 H 5.016285 6.225306 5.995517 4.955059 0.000000 41 H 4.446379 6.218224 4.747151 2.505785 4.295409 42 H 6.217120 6.996844 4.581958 5.353555 4.200177 43 H 6.845620 5.663562 6.590823 8.268688 9.346248 44 H 7.142187 8.295281 3.774005 4.624589 6.596617 45 H 7.947815 6.665738 7.467758 9.247820 11.186731 46 H 5.509367 4.938261 4.305990 5.913617 9.449615 47 H 9.680480 8.464444 8.834273 10.687381 13.290128 48 H 7.817139 7.195409 6.406404 7.993933 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137085 0.000000 43 H 10.426378 7.483041 0.000000 44 H 5.531128 4.165460 9.326997 0.000000 45 H 11.601976 9.282915 2.275946 10.376299 0.000000 46 H 8.397918 7.972768 4.767865 7.614297 4.292868 47 H 13.148668 11.233733 4.712730 11.635781 2.464321 48 H 10.445796 10.201576 6.321614 9.276776 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184804772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3361 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000138 -0.000003031 -0.000001615 2 9 0.000000032 -0.000002309 -0.000000956 3 9 0.000000149 0.000001189 -0.000001135 4 8 0.000000017 0.000001365 0.000000503 5 7 -0.000000036 -0.000000948 0.000002528 6 7 -0.000000019 -0.000000238 -0.000001139 7 7 -0.000000261 0.000000306 0.000003227 8 7 -0.000000290 -0.000001286 0.000004143 9 7 -0.000000041 0.000002629 0.000001246 10 6 0.000000012 0.000000029 -0.000000212 11 6 0.000000152 -0.000000433 -0.000001711 12 6 -0.000000166 -0.000001371 0.000001035 13 6 0.000000126 0.000000342 -0.000000306 14 6 0.000000232 0.000001057 -0.000002776 15 6 0.000000070 -0.000000960 -0.000001542 16 6 -0.000000016 -0.000000888 -0.000000859 17 6 -0.000000002 0.000001832 -0.000000258 18 6 0.000000071 -0.000001104 -0.000000951 19 6 0.000000055 -0.000000596 -0.000001078 20 6 0.000000068 0.000002123 -0.000000463 21 6 -0.000000407 -0.000001889 0.000002960 22 6 -0.000000055 -0.000002579 -0.000001197 23 6 0.000000026 0.000000886 -0.000000962 24 6 0.000000034 -0.000000304 -0.000000485 25 6 -0.000000151 0.000000103 0.000004135 26 6 -0.000000087 -0.000001126 -0.000000549 27 6 -0.000000005 0.000001239 0.000000180 28 6 0.000000092 -0.000000360 -0.000000070 29 6 -0.000000121 0.000002068 0.000000388 30 6 -0.000000107 0.000001167 0.000000527 31 6 0.000000216 0.000002035 0.000000773 32 1 0.000000097 -0.000001372 -0.000002218 33 1 -0.000000118 -0.000001343 0.000001404 34 1 -0.000000051 -0.000002445 0.000000590 35 1 0.000000155 0.000001896 -0.000002280 36 1 0.000000189 0.000001440 -0.000003006 37 1 0.000000257 0.000000654 -0.000003912 38 1 -0.000000066 0.000001455 0.000001527 39 1 0.000000022 0.000002755 0.000000061 40 1 0.000000052 -0.000001554 -0.000001432 41 1 0.000000088 0.000003286 -0.000000336 42 1 -0.000000150 -0.000003022 0.000002401 43 1 0.000000011 -0.000003559 -0.000001126 44 1 -0.000000296 0.000000983 0.000005137 45 1 0.000000033 -0.000002269 -0.000001019 46 1 0.000000008 0.000001865 0.000000121 47 1 0.000000014 -0.000000940 -0.000000217 48 1 0.000000028 0.000003221 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005137 RMS 0.000001476 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 0.000000045 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 114 DE= 4.37D-11 DEPred=-3.16D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.91081987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39762 0.60238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -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 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.509208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571591 2.611207 2 9 0 -3.549520 -0.897126 1.751077 3 9 0 -6.947297 -0.978518 -1.464767 4 8 0 -0.786413 0.288434 -1.238372 5 7 0 -2.180516 2.002254 0.773485 6 7 0 1.563254 -1.046938 0.241363 7 7 0 -1.974241 2.736709 -0.338704 8 7 0 -3.798852 3.473464 0.762283 9 7 0 8.678222 0.816137 -1.719450 10 6 0 -1.504054 -0.188477 -0.127715 11 6 0 -0.870763 -1.550162 0.279571 12 6 0 -1.369829 0.828197 1.031392 13 6 0 -2.977509 -0.400398 -0.488774 14 6 0 -0.778387 -2.495465 -0.920808 15 6 0 0.492169 -1.365280 0.895435 16 6 0 -3.933657 -0.749683 0.462336 17 6 0 -3.426579 -0.254424 -1.801823 18 6 0 2.659909 -0.941228 1.072558 19 6 0 -5.271457 -0.949374 0.170840 20 6 0 -4.760812 -0.446787 -2.148055 21 6 0 -3.278459 2.444679 1.407142 22 6 0 2.403256 -1.186827 2.393776 23 6 0 -5.659421 -0.790775 -1.151143 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968122 3.607889 -0.299670 26 6 0 5.148910 -0.668120 1.227474 27 6 0 4.018641 -0.123145 -0.836932 28 6 0 6.363534 -0.309304 0.665092 29 6 0 5.229488 0.236607 -1.409433 30 6 0 6.405819 0.145870 -0.657924 31 6 0 7.664668 0.517237 -1.246611 32 1 0 -1.528612 -1.982820 1.041192 33 1 0 -0.322137 1.130784 1.103920 34 1 0 -1.694215 0.405373 1.982306 35 1 0 -0.109017 -2.071962 -1.670138 36 1 0 -1.764321 -2.646630 -1.366342 37 1 0 -0.385597 -3.463924 -0.603920 38 1 0 -1.010274 1.228969 -1.350752 39 1 0 -2.700466 0.008091 -2.562261 40 1 0 -5.980414 -1.215599 0.944466 41 1 0 -5.107684 -0.334444 -3.168008 42 1 0 -3.645415 1.993853 2.318762 43 1 0 3.080917 -1.154968 3.233781 44 1 0 -3.090135 4.364767 -1.060808 45 1 0 5.128705 -1.036375 2.247661 46 1 0 3.098647 -0.057595 -1.406045 47 1 0 7.280433 -0.384421 1.238752 48 1 0 5.271324 0.588695 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725204 4.679013 0.000000 4 O 4.541220 4.239943 6.293879 0.000000 5 N 4.970449 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333117 8.680152 3.081196 4.857627 7 N 5.886852 4.478107 6.308900 2.866075 1.348681 8 N 7.036563 4.487976 5.890043 4.818902 2.187143 9 N 9.348777 12.825658 15.730306 9.491535 11.204187 10 C 3.804042 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125303 6.347736 2.385729 3.818254 12 C 3.567243 2.871539 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168073 6.375929 2.801964 5.006602 15 C 1.746457 4.157708 7.814461 2.987085 4.300977 16 C 5.213293 1.352832 3.584427 3.724948 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246547 9.936691 4.327772 5.673028 19 C 6.521840 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107707 2.351667 4.142936 4.603382 21 C 5.810720 3.370374 5.781567 4.225923 1.342661 22 C 1.716613 5.994375 10.117539 5.053996 5.814339 23 C 7.468285 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625230 11.091286 5.126797 6.668622 25 C 7.005986 4.983848 6.182752 4.081641 2.085677 26 C 4.704224 8.717184 12.396078 6.497958 7.813929 27 C 4.970673 8.035788 11.017152 4.839328 6.748356 28 C 6.078994 9.989672 13.496754 7.423086 8.851884 29 C 6.288891 9.399210 12.237389 6.018556 7.924065 30 C 6.759239 10.295625 13.424640 7.217025 8.900575 31 C 8.193568 11.693783 14.689942 8.454182 10.159415 32 H 2.793052 2.401403 6.053974 3.302403 4.046907 33 H 3.272992 3.866165 7.412156 2.532081 2.078995 34 H 3.201762 2.278624 6.433688 3.348215 2.061010 35 H 4.394177 4.992195 6.928194 2.493343 5.182821 36 H 4.823986 3.995747 5.445689 3.096333 5.134608 37 H 3.898090 4.705834 7.069244 3.826667 5.915918 38 H 5.159411 4.537553 6.335159 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920999 40 H 6.937532 2.580947 2.606813 5.831341 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437264 42 H 5.662981 2.947748 5.835453 4.871914 2.129291 43 H 2.453563 6.799087 11.075765 6.086034 6.610884 44 H 7.964204 5.983748 6.602392 4.685633 3.126261 45 H 4.431680 8.693536 12.633895 6.992579 8.051781 46 H 4.896168 7.407453 10.088238 3.904042 6.071482 47 H 6.783163 10.854180 14.494491 8.465393 9.768431 48 H 7.114332 9.875749 12.356796 6.181912 8.235077 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911921 12.996067 0.000000 10 C 3.206486 2.970236 4.412255 10.354788 0.000000 11 C 2.485787 4.469585 5.834683 10.038854 1.555997 12 C 3.569769 2.425880 3.601389 10.417803 1.547634 13 C 4.644313 3.297045 4.152897 11.783488 1.531777 14 C 2.988671 5.398569 6.898124 10.051467 2.545149 15 C 1.294750 4.942933 6.468696 8.866097 2.533103 16 C 5.509376 4.078714 4.235931 12.894630 2.562437 17 C 5.449873 3.632751 4.539865 12.152329 2.550115 18 C 1.380113 6.082288 7.829519 6.863216 4.398395 19 C 6.835772 4.971768 4.698921 14.187452 3.855052 20 C 6.786996 4.601453 4.976324 13.505048 3.841220 21 C 6.082155 2.198692 1.321003 12.465551 3.526727 22 C 2.314746 6.482519 7.927560 7.765674 4.756226 23 C 7.360145 5.165633 5.030572 14.438600 4.321718 24 C 2.458449 6.848651 8.758784 5.388414 5.515466 25 C 6.518704 1.322225 1.354963 12.060141 4.072524 26 C 3.738027 8.048916 9.870742 4.831503 6.806506 27 C 2.836377 6.658950 8.752500 4.834542 5.568430 28 C 4.875073 8.933325 10.844024 3.508624 7.908355 29 C 4.220650 7.700044 9.833845 3.510802 6.867612 30 C 5.067735 8.777229 10.827057 2.596134 7.934671 31 C 6.472091 9.932719 12.007798 1.157675 9.263662 32 H 3.327948 4.937272 5.916317 10.937768 2.141638 33 H 3.006854 2.718384 4.206235 9.438055 2.157383 34 H 3.968777 3.301610 3.915499 11.020852 2.200229 35 H 2.738796 5.326828 7.091072 9.249818 2.805836 36 H 4.026970 5.484564 6.791605 11.007368 2.764860 37 H 3.217817 6.406402 7.851380 10.085443 3.493748 38 H 3.786507 2.055906 4.156782 9.704295 1.936180 39 H 5.210825 3.594018 4.926241 11.438436 2.719753 40 H 7.578240 5.772061 5.174912 15.036622 4.716179 41 H 7.525482 5.220671 5.626757 13.909471 4.717079 42 H 6.379046 3.225955 2.153001 13.021759 3.915768 43 H 3.357013 7.311800 8.652277 7.729786 5.766777 44 H 7.255083 2.101720 2.149503 12.309380 4.911043 45 H 4.091183 8.448508 10.111689 5.636386 7.096114 46 H 2.459712 5.889104 8.046460 5.656262 4.778715 47 H 5.841220 9.893372 11.741416 3.485127 8.892291 48 H 4.856236 7.842368 10.040252 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880427 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489373 17 C 3.541656 3.664614 1.395375 3.579298 4.885262 18 C 3.669507 4.401290 5.874584 4.267439 2.215918 19 C 4.442845 4.372987 2.449217 4.875426 5.823865 20 C 4.716279 4.820087 2.436296 4.643590 6.140055 21 C 4.798663 2.529243 3.432132 6.006224 5.384725 22 C 3.914215 4.489162 6.154688 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175280 6.508502 24 C 4.935917 5.541423 7.011359 5.306240 3.583362 25 C 5.598207 3.471736 4.012756 6.513960 6.175297 26 C 6.157352 6.691141 8.309986 6.564080 4.720331 27 C 5.214329 5.781980 7.010291 5.352234 4.120679 28 C 7.350062 7.825151 9.412480 7.635536 5.970015 29 C 6.577108 7.061062 8.283006 6.617970 5.506419 30 C 7.530211 7.986242 9.400737 7.658888 6.298235 31 C 8.913864 9.322453 10.708515 8.970379 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118054 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756332 3.746041 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163579 5.044021 3.425809 5.672600 6.474499 41 H 5.596005 5.740928 3.423491 5.335048 6.995180 42 H 4.941360 2.862581 3.749772 6.234472 5.516270 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458221 4.454670 4.800699 7.240619 7.035143 45 H 6.334901 6.869271 8.579233 6.860165 4.840884 46 H 4.563472 5.166527 6.154557 4.605437 3.714913 47 H 8.289812 8.737304 10.402402 8.606089 6.867349 48 H 7.047255 7.494779 8.532627 6.957083 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766026 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394980 4.195777 6.844014 4.125540 4.816365 22 C 6.639128 7.242886 1.368139 7.993688 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743039 1.474997 9.247837 9.114466 25 C 4.527841 4.169425 7.365610 5.127902 4.803193 26 C 9.115104 9.104218 2.508727 10.477578 10.471188 27 C 8.082060 7.508631 2.482250 9.381054 8.882712 28 C 10.308598 10.096286 3.779179 11.663061 11.475355 29 C 9.404229 8.678858 3.761690 10.685208 10.040851 30 C 10.438475 9.906805 4.267106 11.757771 11.281196 31 C 11.791808 11.131913 5.705548 13.095933 12.495379 32 H 2.764045 3.830452 4.316203 3.979248 4.793518 33 H 4.121998 4.472102 3.631365 5.449171 5.724151 34 H 2.942714 4.213793 4.647513 4.232424 5.214411 35 H 4.574247 3.785103 4.058065 5.594657 4.950636 36 H 3.412988 2.945402 5.332021 4.188509 3.798597 37 H 4.592683 4.580768 4.295309 5.549311 5.534436 38 H 3.968440 2.870966 4.904329 5.021763 4.184541 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325115 4.699133 7.065751 3.990008 5.210881 43 H 7.553106 8.277426 2.212197 8.898653 9.537211 44 H 5.402693 4.690333 8.109738 5.874965 5.208101 45 H 9.240995 9.497507 2.735849 10.605853 10.838472 46 H 7.309113 6.540180 2.667728 8.563906 7.903995 47 H 11.246869 11.131132 4.656919 12.609899 12.508634 48 H 9.742285 8.761513 4.632127 10.968202 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814922 0.000000 23 C 4.762559 8.816466 0.000000 24 C 7.899834 2.538232 9.763688 0.000000 25 C 2.088677 7.687369 5.226504 8.133895 0.000000 26 C 8.985674 3.027860 11.067651 1.400670 9.300679 27 C 8.054641 3.765416 9.706150 1.400365 7.938773 28 C 10.055003 4.409331 12.168894 2.421337 10.166365 29 C 9.230051 4.947539 10.940319 2.420662 8.932969 30 C 10.165346 5.206675 12.111589 2.792281 9.999234 31 C 11.424074 6.621081 13.388479 4.230741 11.113283 32 H 4.774791 4.233518 4.826064 5.696569 5.926730 33 H 3.249324 3.803000 6.104450 4.653465 3.886818 34 H 2.645640 4.415164 5.193471 5.933269 4.133565 35 H 6.317836 4.859050 5.719946 4.845700 6.504873 36 H 5.992182 5.799845 4.319990 6.366727 6.458013 37 H 6.879288 4.684981 5.937879 5.333982 7.534756 38 H 3.772080 5.613355 5.072847 5.600870 3.255334 39 H 4.693314 7.213744 3.374146 7.351673 4.260224 40 H 4.572993 8.508069 2.162195 9.974880 5.821324 41 H 5.656994 9.384786 2.140186 9.782842 5.324197 42 H 1.081181 6.834382 4.883709 8.236837 3.149607 43 H 7.532312 1.079745 9.785382 2.942397 8.471184 44 H 3.132568 8.540005 5.760990 8.749207 1.080316 45 H 9.138086 2.733506 11.313525 2.160888 9.675572 46 H 7.405598 4.024596 8.792399 2.144887 7.173948 47 H 10.932628 5.075903 13.164975 3.406416 11.105772 48 H 9.555019 5.889516 11.091891 3.405840 9.031039 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523519 8.388892 33 H 5.760527 4.917478 6.853073 6.159304 7.024211 34 H 6.967820 6.392507 8.195922 7.711682 8.523421 35 H 6.165446 4.640009 7.103111 5.822122 6.956037 36 H 7.644289 6.331737 8.697807 7.564938 8.663204 37 H 6.465392 5.532848 7.557300 6.772884 7.691350 38 H 6.941308 5.232801 7.797626 6.318454 7.526723 39 H 8.742543 6.938326 9.626663 8.016570 9.304295 40 H 11.146375 10.215083 12.380326 11.546066 12.563439 41 H 11.163750 9.421696 12.094715 10.501229 11.793726 42 H 9.252955 8.554404 10.402799 9.785257 10.644389 43 H 2.922137 4.302870 4.253103 5.302101 5.281337 44 H 9.922099 8.409885 10.686325 9.294051 10.398777 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348083 3.339767 0.000000 34 H 9.900864 2.572273 1.783362 0.000000 35 H 8.204481 3.061781 4.242452 4.689391 0.000000 36 H 9.946368 2.508470 4.738242 4.531344 1.778360 37 H 9.003858 2.491294 4.902253 4.834512 1.775070 38 H 8.704713 4.038027 2.551194 3.500766 3.436629 39 H 10.460696 4.280402 4.511958 4.671559 3.440655 40 H 13.928094 4.518465 6.127564 4.698528 6.484043 41 H 12.944115 5.765784 6.580100 6.222928 5.499932 42 H 11.950325 4.682624 3.642103 2.538435 6.704348 43 H 6.624271 5.171126 4.619713 5.177136 5.921569 44 H 11.423826 6.866485 4.775616 5.185165 7.119679 45 H 4.588547 6.831632 5.976319 6.978630 6.622335 46 H 4.604824 5.577363 4.406124 5.887851 3.796910 47 H 2.671638 8.955065 7.753263 9.039964 8.118707 48 H 2.672689 8.057870 6.640636 8.249650 6.050683 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058452 4.609621 2.411440 0.000000 40 H 5.016285 6.225307 5.995517 4.955059 0.000000 41 H 4.446378 6.218223 4.747151 2.505785 4.295408 42 H 6.217120 6.996843 4.581959 5.353556 4.200177 43 H 6.845620 5.663563 6.590823 8.268687 9.346248 44 H 7.142186 8.295281 3.774005 4.624590 6.596614 45 H 7.947814 6.665736 7.467759 9.247820 11.186731 46 H 5.509368 4.938262 4.305989 5.913616 9.449615 47 H 9.680479 8.464443 8.834274 10.687380 13.290129 48 H 7.817140 7.195410 6.406404 7.993933 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137087 0.000000 43 H 10.426377 7.483040 0.000000 44 H 5.531128 4.165460 9.326996 0.000000 45 H 11.601975 9.282916 2.275946 10.376302 0.000000 46 H 8.397918 7.972766 4.767864 7.614296 4.292868 47 H 13.148668 11.233734 4.712730 11.635783 2.464321 48 H 10.445796 10.201575 6.321613 9.276776 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185199846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 1 cycles NFock= 1 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 0.000000097 -0.000003073 -0.000001648 2 9 0.000000063 -0.000002360 -0.000000940 3 9 0.000000179 0.000001197 -0.000001112 4 8 -0.000000005 0.000001366 0.000000485 5 7 -0.000000124 -0.000001008 0.000002450 6 7 -0.000000208 -0.000000212 -0.000001062 7 7 -0.000000203 0.000000319 0.000003282 8 7 -0.000000311 -0.000001240 0.000004130 9 7 -0.000000100 0.000002615 0.000001270 10 6 0.000000089 0.000000041 -0.000000197 11 6 0.000000179 -0.000000440 -0.000001664 12 6 -0.000000166 -0.000001353 0.000001039 13 6 0.000000188 0.000000355 -0.000000354 14 6 0.000000235 0.000001037 -0.000002782 15 6 0.000000264 -0.000000929 -0.000001633 16 6 -0.000000069 -0.000000896 -0.000000770 17 6 -0.000000090 0.000001853 -0.000000372 18 6 -0.000000088 -0.000001094 -0.000001071 19 6 -0.000000002 -0.000000635 -0.000001133 20 6 0.000000052 0.000002148 -0.000000407 21 6 -0.000000385 -0.000001932 0.000002936 22 6 -0.000000029 -0.000002643 -0.000001045 23 6 0.000000051 0.000000906 -0.000001010 24 6 0.000000108 -0.000000291 -0.000000430 25 6 -0.000000104 0.000000115 0.000004170 26 6 0.000000120 -0.000001036 -0.000000491 27 6 0.000000011 0.000001231 -0.000000025 28 6 0.000000039 -0.000000246 -0.000000192 29 6 0.000000080 0.000001992 0.000000452 30 6 -0.000000069 0.000001178 0.000000520 31 6 0.000000068 0.000001988 0.000000831 32 1 0.000000079 -0.000001366 -0.000002215 33 1 -0.000000118 -0.000001344 0.000001416 34 1 -0.000000069 -0.000002454 0.000000587 35 1 0.000000152 0.000001896 -0.000002274 36 1 0.000000182 0.000001438 -0.000003008 37 1 0.000000249 0.000000662 -0.000003915 38 1 -0.000000068 0.000001458 0.000001544 39 1 0.000000031 0.000002772 0.000000088 40 1 0.000000067 -0.000001568 -0.000001419 41 1 0.000000095 0.000003304 -0.000000315 42 1 -0.000000178 -0.000003021 0.000002388 43 1 0.000000051 -0.000003566 -0.000001101 44 1 -0.000000291 0.000000998 0.000005147 45 1 0.000000001 -0.000002239 -0.000000991 46 1 -0.000000018 0.000001816 0.000000116 47 1 -0.000000038 -0.000000904 -0.000000207 48 1 0.000000000 0.000003168 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001476 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 0.000000064 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 DE= 3.18D-12 DEPred=-1.51D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 5.30D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.93534156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53385 0.46615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 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0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 -0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A71 2.07816 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 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0.00001 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 0.00000 0.00000 -0.00000 -0.00000 3.02904 D9 0.01517 0.00000 -0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 -0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 -0.00000 -0.00001 -0.00001 1.05277 D12 3.12416 -0.00000 -0.00000 -0.00001 -0.00001 3.12416 D13 1.96264 -0.00000 0.00000 -0.00001 -0.00001 1.96263 D14 -2.24568 -0.00000 0.00000 -0.00001 -0.00001 -2.24569 D15 -0.17429 -0.00000 0.00000 -0.00001 -0.00001 -0.17430 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 -0.00000 -0.00000 0.00000 0.00000 -3.01888 D19 0.12804 -0.00000 -0.00000 0.00000 0.00000 0.12804 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 -0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000008 0.000004 NO Predicted change in Energy=-8.894739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571591 2.611211 2 9 0 -3.549522 -0.897142 1.751074 3 9 0 -6.947294 -0.978516 -1.464775 4 8 0 -0.786410 0.288434 -1.238364 5 7 0 -2.180517 2.002254 0.773487 6 7 0 1.563254 -1.046938 0.241366 7 7 0 -1.974229 2.736713 -0.338698 8 7 0 -3.798853 3.473463 0.762270 9 7 0 8.678218 0.816138 -1.719460 10 6 0 -1.504054 -0.188478 -0.127709 11 6 0 -0.870764 -1.550163 0.279578 12 6 0 -1.369833 0.828196 1.031399 13 6 0 -2.977508 -0.400399 -0.488772 14 6 0 -0.778388 -2.495467 -0.920800 15 6 0 0.492169 -1.365280 0.895440 16 6 0 -3.933657 -0.749691 0.462334 17 6 0 -3.426576 -0.254416 -1.801821 18 6 0 2.659910 -0.941228 1.072560 19 6 0 -5.271457 -0.949381 0.170835 20 6 0 -4.760809 -0.446777 -2.148056 21 6 0 -3.278468 2.444676 1.407131 22 6 0 2.403258 -1.186827 2.393778 23 6 0 -5.659419 -0.790774 -1.151148 24 6 0 3.963366 -0.574835 0.487432 25 6 0 -2.968111 3.607892 -0.299672 26 6 0 5.148911 -0.668117 1.227472 27 6 0 4.018638 -0.123145 -0.836933 28 6 0 6.363534 -0.309302 0.665087 29 6 0 5.229484 0.236606 -1.409436 30 6 0 6.405816 0.145871 -0.657929 31 6 0 7.664665 0.517237 -1.246619 32 1 0 -1.528611 -1.982820 1.041199 33 1 0 -0.322141 1.130780 1.103933 34 1 0 -1.694226 0.405372 1.982310 35 1 0 -0.109019 -2.071965 -1.670131 36 1 0 -1.764322 -2.646632 -1.366334 37 1 0 -0.385598 -3.463926 -0.603912 38 1 0 -1.010268 1.228970 -1.350742 39 1 0 -2.700463 0.008105 -2.562256 40 1 0 -5.980414 -1.215613 0.944458 41 1 0 -5.107680 -0.334427 -3.168008 42 1 0 -3.645435 1.993847 2.318745 43 1 0 3.080921 -1.154968 3.233782 44 1 0 -3.090115 4.364773 -1.060810 45 1 0 5.128707 -1.036371 2.247659 46 1 0 3.098643 -0.057597 -1.406045 47 1 0 7.280434 -0.384418 1.238745 48 1 0 5.271319 0.588693 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541217 4.239944 6.293880 0.000000 5 N 4.970452 3.352066 6.051196 2.988019 0.000000 6 N 2.561594 5.333116 8.680151 3.081191 4.857627 7 N 5.886850 4.478124 6.308911 2.866074 1.348681 8 N 7.036570 4.487993 5.890036 4.818896 2.187143 9 N 9.348778 12.825660 15.730298 9.491528 11.204186 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125298 6.347738 2.385729 3.818254 12 C 3.567246 2.871544 6.372061 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168062 6.375928 2.801966 5.006602 15 C 1.746457 4.157707 7.814462 2.987082 4.300978 16 C 5.213297 1.352832 3.584427 3.724949 3.277730 17 C 6.213516 3.612655 3.610177 2.753661 3.643821 18 C 2.536445 6.246548 9.936691 4.327766 5.673029 19 C 6.521845 2.337722 2.341901 4.861448 4.316161 20 C 7.363722 4.107708 2.351667 4.142936 4.603376 21 C 5.810730 3.370388 5.781554 4.225917 1.342661 22 C 1.716613 5.994379 10.117542 5.053992 5.814342 23 C 7.468291 3.589690 1.338742 4.991845 4.858805 24 C 3.983087 7.625232 11.091284 5.126791 6.668622 25 C 7.005987 4.983867 6.182759 4.081637 2.085677 26 C 4.704224 8.717187 12.396077 6.497951 7.813930 27 C 4.970673 8.035788 11.017146 4.839321 6.748355 28 C 6.078994 9.989674 13.496752 7.423080 8.851884 29 C 6.288892 9.399211 12.237382 6.018549 7.924064 30 C 6.759239 10.295627 13.424635 7.217018 8.900575 31 C 8.193568 11.693785 14.689936 8.454175 10.159414 32 H 2.793052 2.401395 6.053979 3.302403 4.046908 33 H 3.272988 3.866167 7.412155 2.532084 2.078995 34 H 3.201772 2.278625 6.433682 3.348216 2.061011 35 H 4.394176 4.992186 6.928190 2.493344 5.182821 36 H 4.823985 3.995734 5.445686 3.096337 5.134607 37 H 3.898089 4.705822 7.069244 3.826668 5.915918 38 H 5.159406 4.537558 6.335163 0.973319 2.545545 39 H 6.413116 4.488340 4.495939 2.344114 3.920988 40 H 6.937537 2.580947 2.606813 5.831342 4.982280 41 H 8.317338 5.190557 2.588443 4.773348 5.437255 42 H 5.662996 2.947756 5.835429 4.871908 2.129291 43 H 2.453563 6.799093 11.075769 6.086029 6.610887 44 H 7.964202 5.983769 6.602405 4.685629 3.126261 45 H 4.431681 8.693540 12.633896 6.992574 8.051782 46 H 4.896168 7.407451 10.088231 3.904035 6.071481 47 H 6.783164 10.854184 14.494489 8.465387 9.768432 48 H 7.114332 9.875749 12.356787 6.181905 8.235075 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611741 10.911908 12.996063 0.000000 10 C 3.206485 2.970239 4.412253 10.354786 0.000000 11 C 2.485787 4.469586 5.834682 10.038853 1.555997 12 C 3.569772 2.425880 3.601389 10.417807 1.547634 13 C 4.644311 3.297053 4.152893 11.783484 1.531778 14 C 2.988670 5.398572 6.898119 10.051466 2.545149 15 C 1.294749 4.942930 6.468697 8.866097 2.533102 16 C 5.509375 4.078728 4.235937 12.894629 2.562437 17 C 5.449872 3.632753 4.539849 12.152321 2.550115 18 C 1.380113 6.082280 7.829520 6.863217 4.398394 19 C 6.835770 4.971783 4.698926 14.187449 3.855052 20 C 6.786995 4.601458 4.976307 13.505040 3.841220 21 C 6.082157 2.198692 1.321003 12.465554 3.526723 22 C 2.314747 6.482513 7.927566 7.765675 4.756226 23 C 7.360144 5.165643 5.030565 14.438594 4.321718 24 C 2.458449 6.848640 8.758784 5.388414 5.515465 25 C 6.518698 1.322225 1.354963 12.060127 4.072524 26 C 3.738027 8.048905 9.870744 4.831504 6.806505 27 C 2.836377 6.658939 8.752497 4.834542 5.568428 28 C 4.875073 8.933312 10.844024 3.508624 7.908354 29 C 4.220650 7.700032 9.833841 3.510803 6.867609 30 C 5.067735 8.777216 10.827055 2.596135 7.934669 31 C 6.472091 9.932706 12.007795 1.157675 9.263660 32 H 3.327948 4.937274 5.916318 10.937768 2.141638 33 H 3.006857 2.718381 4.206236 9.438062 2.157383 34 H 3.968786 3.301610 3.915500 11.020863 2.200228 35 H 2.738795 5.326829 7.091066 9.249816 2.805836 36 H 4.026970 5.484569 6.791600 11.007367 2.764860 37 H 3.217817 6.406403 7.851377 10.085442 3.493748 38 H 3.786499 2.055904 4.156775 9.704284 1.936180 39 H 5.210824 3.594012 4.926219 11.438426 2.719753 40 H 7.578239 5.772078 5.174923 15.036621 4.716179 41 H 7.525481 5.220672 5.626734 13.909460 4.717079 42 H 6.379053 3.225955 2.153001 13.021772 3.915762 43 H 3.357013 7.311793 8.652285 7.729787 5.766777 44 H 7.255075 2.101720 2.149503 12.309358 4.911044 45 H 4.091184 8.448497 10.111692 5.636386 7.096113 46 H 2.459711 5.889094 8.046455 5.656262 4.778713 47 H 5.841220 9.893359 11.741417 3.485127 8.892290 48 H 4.856235 7.842356 10.040246 3.488463 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862191 4.489373 17 C 3.541661 3.664611 1.395375 3.579303 4.885264 18 C 3.669506 4.401293 5.874583 4.267438 2.215917 19 C 4.442844 4.372987 2.449217 4.875420 5.823866 20 C 4.716282 4.820083 2.436296 4.643594 6.140057 21 C 4.798662 2.529243 3.432124 6.006219 5.384728 22 C 3.914215 4.489166 6.154690 4.777221 2.434979 23 C 5.055182 5.077905 2.789943 5.175278 6.508504 24 C 4.935917 5.541427 7.011357 5.306239 3.583362 25 C 5.598208 3.471736 4.012760 6.513960 6.175295 26 C 6.157352 6.691145 8.309985 6.564080 4.720331 27 C 5.214328 5.781983 7.010288 5.352233 4.120679 28 C 7.350062 7.825155 9.412478 7.635535 5.970015 29 C 6.577107 7.061066 8.283002 6.617969 5.506419 30 C 7.530210 7.986246 9.400734 7.658887 6.298234 31 C 8.913863 9.322457 10.708512 8.970378 7.718612 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857972 1.092922 3.454300 4.178202 2.633797 34 H 2.720571 1.090066 2.898676 4.204958 3.016093 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240185 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442233 2.695899 3.756334 3.746036 39 H 3.721830 3.918861 2.131423 3.557615 4.902525 40 H 5.163576 5.044023 3.425809 5.672591 6.474499 41 H 5.596009 5.740924 3.423491 5.335054 6.995183 42 H 4.941358 2.862581 3.749759 6.234465 5.516276 43 H 4.949678 5.347209 7.150618 5.826813 3.494812 44 H 6.458221 4.454670 4.800705 7.240619 7.035139 45 H 6.334902 6.869275 8.579233 6.860165 4.840885 46 H 4.563471 5.166531 6.154552 4.605436 3.714913 47 H 8.289812 8.737308 10.402400 8.606089 6.867349 48 H 7.047254 7.494783 8.532622 6.957082 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394981 4.195760 6.844020 4.125537 4.816346 22 C 6.639131 7.242887 1.368139 7.993692 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743035 1.474997 9.247836 9.114463 25 C 4.527854 4.169420 7.365604 5.127916 4.803190 26 C 9.115105 9.104216 2.508728 10.477579 10.471186 27 C 8.082057 7.508625 2.482250 9.381051 8.882706 28 C 10.308598 10.096282 3.779179 11.663061 11.475351 29 C 9.404226 8.678851 3.761690 10.685204 10.040843 30 C 10.438474 9.906799 4.267106 11.757769 11.281189 31 C 11.791807 11.131906 5.705548 13.095930 12.495372 32 H 2.764044 3.830459 4.316203 3.979249 4.793525 33 H 4.121998 4.472101 3.631367 5.449171 5.724150 34 H 2.942712 4.213787 4.647523 4.232420 5.214404 35 H 4.574241 3.785105 4.058064 5.594651 4.950636 36 H 3.412979 2.945409 5.332020 4.188501 3.798603 37 H 4.592677 4.580774 4.295309 5.549305 5.534441 38 H 3.968445 2.870967 4.904320 5.021767 4.184543 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325107 4.699111 7.065764 3.989994 5.210855 43 H 7.553111 8.277428 2.212197 8.898658 9.537213 44 H 5.402709 4.690331 8.109728 5.874984 5.208103 45 H 9.240997 9.497506 2.735850 10.605856 10.838472 46 H 7.309110 6.540173 2.667728 8.563901 7.903988 47 H 11.246870 11.131128 4.656919 12.609900 12.508631 48 H 9.742281 8.761504 4.632127 10.968197 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762547 8.816469 0.000000 24 C 7.899839 2.538232 9.763686 0.000000 25 C 2.088677 7.687367 5.226511 8.133887 0.000000 26 C 8.985682 3.027860 11.067650 1.400670 9.300670 27 C 8.054643 3.765416 9.706145 1.400365 7.938762 28 C 10.055010 4.409331 12.168892 2.421337 10.166354 29 C 9.230053 4.947540 10.940313 2.420662 8.932956 30 C 10.165350 5.206675 12.111584 2.792281 9.999222 31 C 11.424078 6.621081 13.388473 4.230741 11.113270 32 H 4.774790 4.233518 4.826068 5.696569 5.926732 33 H 3.249326 3.802999 6.104449 4.653469 3.886817 34 H 2.645641 4.415176 5.193465 5.933280 4.133565 35 H 6.317832 4.859049 5.719942 4.845699 6.504870 36 H 5.992175 5.799845 4.319987 6.366727 6.458014 37 H 6.879285 4.684981 5.937878 5.333982 7.534756 38 H 3.772074 5.613347 5.072851 5.600860 3.255329 39 H 4.693293 7.213744 3.374146 7.351669 4.260209 40 H 4.572996 8.508074 2.162196 9.974880 5.821343 41 H 5.656972 9.384788 2.140186 9.782838 5.324189 42 H 1.081181 6.834399 4.883687 8.236850 3.149607 43 H 7.532325 1.079745 9.785386 2.942397 8.471181 44 H 3.132568 8.539999 5.761002 8.749193 1.080316 45 H 9.138095 2.733507 11.313527 2.160888 9.675564 46 H 7.405598 4.024596 8.792393 2.144887 7.173937 47 H 10.932636 5.075904 13.164973 3.406416 11.105761 48 H 9.555019 5.889517 11.091883 3.405840 9.031026 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760530 4.917484 6.853078 6.159312 7.024217 34 H 6.967832 6.392517 8.195934 7.711692 8.523432 35 H 6.165445 4.640007 7.103109 5.822120 6.956035 36 H 7.644288 6.331736 8.697806 7.564936 8.663202 37 H 6.465392 5.532848 7.557300 6.772884 7.691349 38 H 6.941297 5.232791 7.797615 6.318444 7.526712 39 H 8.742538 6.938319 9.626657 8.016562 9.304287 40 H 11.146377 10.215081 12.380327 11.546063 12.563438 41 H 11.163747 9.421689 12.094709 10.501220 11.793718 42 H 9.252970 8.554413 10.402814 9.785266 10.644401 43 H 2.922138 4.302870 4.253104 5.302102 5.281338 44 H 9.922084 8.409869 10.686307 9.294032 10.398758 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348089 3.339762 0.000000 34 H 9.900875 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242456 4.689393 0.000000 36 H 9.946366 2.508470 4.738243 4.531341 1.778360 37 H 9.003858 2.491294 4.902253 4.834513 1.775070 38 H 8.704703 4.038027 2.551194 3.500765 3.436631 39 H 10.460687 4.280410 4.511956 4.671554 3.440663 40 H 13.928092 4.518463 6.127564 4.698525 6.484034 41 H 12.944105 5.765792 6.580098 6.222921 5.499935 42 H 11.950337 4.682622 3.642106 2.538437 6.704342 43 H 6.624271 5.171126 4.619711 5.177149 5.921568 44 H 11.423806 6.866489 4.775615 5.185165 7.119677 45 H 4.588547 6.831633 5.976321 6.978643 6.622334 46 H 4.604824 5.577363 4.406132 5.887859 3.796908 47 H 2.671638 8.955065 7.753267 9.039976 8.118706 48 H 2.672689 8.057869 6.640644 8.249659 6.050681 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058467 4.609632 2.411438 0.000000 40 H 5.016274 6.225298 5.995522 4.955059 0.000000 41 H 4.446387 6.218232 4.747152 2.505785 4.295408 42 H 6.217108 6.996839 4.581952 5.353533 4.200169 43 H 6.845620 5.663562 6.590815 8.268687 9.346254 44 H 7.142189 8.295281 3.774001 4.624578 6.596638 45 H 7.947814 6.665736 7.467749 9.247817 11.186735 46 H 5.509366 4.938262 4.305980 5.913609 9.449611 47 H 9.680479 8.464443 8.834263 10.687375 13.290131 48 H 7.817138 7.195410 6.406394 7.993923 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137058 0.000000 43 H 10.426379 7.483060 0.000000 44 H 5.531124 4.165460 9.326990 0.000000 45 H 11.601974 9.282934 2.275947 10.376289 0.000000 46 H 8.397910 7.972771 4.767865 7.614281 4.292868 47 H 13.148663 11.233751 4.712730 11.635766 2.464321 48 H 10.445785 10.201581 6.321614 9.276756 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891415 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185093897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000126 -0.000003015 -0.000001642 2 9 0.000000013 -0.000002251 -0.000000988 3 9 0.000000110 0.000001174 -0.000001136 4 8 -0.000000042 0.000001367 0.000000514 5 7 -0.000000049 -0.000000942 0.000002493 6 7 0.000000087 -0.000000248 -0.000001074 7 7 -0.000000275 0.000000236 0.000003196 8 7 -0.000000247 -0.000001222 0.000004186 9 7 -0.000000006 0.000002599 0.000001229 10 6 0.000000005 -0.000000025 -0.000000195 11 6 0.000000099 -0.000000426 -0.000001731 12 6 -0.000000152 -0.000001373 0.000001047 13 6 0.000000073 0.000000340 -0.000000337 14 6 0.000000199 0.000001045 -0.000002790 15 6 -0.000000022 -0.000000982 -0.000001505 16 6 0.000000023 -0.000000910 -0.000000873 17 6 0.000000055 0.000001819 -0.000000178 18 6 0.000000138 -0.000001097 -0.000000881 19 6 0.000000081 -0.000000560 -0.000001065 20 6 0.000000082 0.000002100 -0.000000482 21 6 -0.000000309 -0.000001832 0.000002957 22 6 0.000000005 -0.000002557 -0.000001269 23 6 0.000000025 0.000000906 -0.000000938 24 6 0.000000048 -0.000000327 -0.000000466 25 6 -0.000000245 0.000000032 0.000004176 26 6 -0.000000104 -0.000001106 -0.000000576 27 6 0.000000011 0.000001228 0.000000183 28 6 0.000000075 -0.000000348 -0.000000110 29 6 -0.000000066 0.000002050 0.000000425 30 6 -0.000000084 0.000001160 0.000000479 31 6 0.000000080 0.000002070 0.000000849 32 1 0.000000118 -0.000001368 -0.000002250 33 1 -0.000000123 -0.000001297 0.000001415 34 1 -0.000000059 -0.000002448 0.000000572 35 1 0.000000164 0.000001905 -0.000002292 36 1 0.000000194 0.000001439 -0.000003003 37 1 0.000000266 0.000000644 -0.000003919 38 1 -0.000000053 0.000001471 0.000001519 39 1 0.000000026 0.000002724 0.000000053 40 1 0.000000051 -0.000001544 -0.000001426 41 1 0.000000082 0.000003278 -0.000000366 42 1 -0.000000144 -0.000003006 0.000002403 43 1 -0.000000014 -0.000003560 -0.000001171 44 1 -0.000000309 0.000000969 0.000005140 45 1 0.000000026 -0.000002254 -0.000001007 46 1 0.000000010 0.000001859 0.000000120 47 1 0.000000007 -0.000000930 -0.000000208 48 1 0.000000023 0.000003211 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005140 RMS 0.000001473 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 0.000000054 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= -1.91D-11 DEPred=-8.89D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.29760377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60210 0.39790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 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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=-8.686958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571592 2.611207 2 9 0 -3.549520 -0.897127 1.751077 3 9 0 -6.947297 -0.978518 -1.464768 4 8 0 -0.786413 0.288435 -1.238371 5 7 0 -2.180516 2.002254 0.773486 6 7 0 1.563254 -1.046938 0.241363 7 7 0 -1.974241 2.736709 -0.338703 8 7 0 -3.798852 3.473463 0.762284 9 7 0 8.678223 0.816136 -1.719451 10 6 0 -1.504054 -0.188477 -0.127714 11 6 0 -0.870763 -1.550162 0.279571 12 6 0 -1.369829 0.828197 1.031393 13 6 0 -2.977509 -0.400398 -0.488773 14 6 0 -0.778387 -2.495464 -0.920809 15 6 0 0.492169 -1.365280 0.895435 16 6 0 -3.933657 -0.749683 0.462336 17 6 0 -3.426579 -0.254423 -1.801822 18 6 0 2.659909 -0.941228 1.072558 19 6 0 -5.271457 -0.949374 0.170840 20 6 0 -4.760812 -0.446785 -2.148055 21 6 0 -3.278459 2.444679 1.407143 22 6 0 2.403256 -1.186827 2.393775 23 6 0 -5.659421 -0.790775 -1.151144 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968122 3.607889 -0.299669 26 6 0 5.148910 -0.668115 1.227475 27 6 0 4.018641 -0.123149 -0.836933 28 6 0 6.363534 -0.309300 0.665093 29 6 0 5.229489 0.236603 -1.409434 30 6 0 6.405819 0.145870 -0.657924 31 6 0 7.664669 0.517237 -1.246611 32 1 0 -1.528612 -1.982821 1.041191 33 1 0 -0.322137 1.130783 1.103921 34 1 0 -1.694215 0.405373 1.982307 35 1 0 -0.109017 -2.071961 -1.670139 36 1 0 -1.764321 -2.646629 -1.366343 37 1 0 -0.385597 -3.463924 -0.603922 38 1 0 -1.010274 1.228970 -1.350751 39 1 0 -2.700466 0.008092 -2.562260 40 1 0 -5.980414 -1.215600 0.944465 41 1 0 -5.107684 -0.334442 -3.168008 42 1 0 -3.645415 1.993853 2.318763 43 1 0 3.080917 -1.154969 3.233781 44 1 0 -3.090135 4.364766 -1.060807 45 1 0 5.128704 -1.036367 2.247664 46 1 0 3.098648 -0.057603 -1.406048 47 1 0 7.280432 -0.384414 1.238754 48 1 0 5.271325 0.588687 -2.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725204 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970449 3.352054 6.051197 2.988021 0.000000 6 N 2.561594 5.333117 8.680152 3.081196 4.857627 7 N 5.886852 4.478108 6.308900 2.866074 1.348681 8 N 7.036563 4.487977 5.890043 4.818902 2.187143 9 N 9.348778 12.825659 15.730306 9.491535 11.204188 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125304 6.347736 2.385729 3.818254 12 C 3.567243 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955741 4.168073 6.375929 2.801964 5.006602 15 C 1.746457 4.157709 7.814461 2.987085 4.300977 16 C 5.213293 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246547 9.936691 4.327771 5.673028 19 C 6.521840 2.337722 2.341901 4.861447 4.316157 20 C 7.363717 4.107708 2.351667 4.142936 4.603382 21 C 5.810720 3.370375 5.781567 4.225923 1.342661 22 C 1.716613 5.994375 10.117539 5.053996 5.814339 23 C 7.468285 3.589690 1.338742 4.991845 4.858806 24 C 3.983087 7.625230 11.091286 5.126797 6.668622 25 C 7.005986 4.983848 6.182751 4.081640 2.085677 26 C 4.704224 8.717184 12.396078 6.497957 7.813927 27 C 4.970673 8.035789 11.017152 4.839328 6.748358 28 C 6.078994 9.989672 13.496754 7.423086 8.851882 29 C 6.288892 9.399211 12.237389 6.018557 7.924067 30 C 6.759239 10.295626 13.424640 7.217025 8.900576 31 C 8.193568 11.693784 14.689943 8.454182 10.159416 32 H 2.793052 2.401404 6.053974 3.302403 4.046908 33 H 3.272992 3.866165 7.412156 2.532081 2.078995 34 H 3.201762 2.278624 6.433688 3.348215 2.061011 35 H 4.394177 4.992195 6.928193 2.493342 5.182821 36 H 4.823986 3.995747 5.445688 3.096333 5.134608 37 H 3.898091 4.705834 7.069244 3.826666 5.915918 38 H 5.159411 4.537554 6.335159 0.973319 2.545549 39 H 6.413113 4.488340 4.495939 2.344114 3.920999 40 H 6.937532 2.580948 2.606813 5.831341 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437263 42 H 5.662981 2.947750 5.835453 4.871914 2.129291 43 H 2.453563 6.799087 11.075765 6.086033 6.610883 44 H 7.964203 5.983749 6.602391 4.685632 3.126261 45 H 4.431680 8.693536 12.633895 6.992578 8.051777 46 H 4.896168 7.407454 10.088238 3.904044 6.071487 47 H 6.783163 10.854180 14.494491 8.465392 9.768429 48 H 7.114332 9.875751 12.356797 6.181913 8.235081 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911922 12.996068 0.000000 10 C 3.206486 2.970236 4.412255 10.354788 0.000000 11 C 2.485787 4.469585 5.834683 10.038854 1.555997 12 C 3.569770 2.425880 3.601389 10.417804 1.547634 13 C 4.644313 3.297045 4.152897 11.783489 1.531778 14 C 2.988670 5.398569 6.898123 10.051467 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509376 4.078714 4.235931 12.894631 2.562437 17 C 5.449873 3.632750 4.539864 12.152329 2.550115 18 C 1.380113 6.082288 7.829519 6.863217 4.398395 19 C 6.835772 4.971768 4.698922 14.187453 3.855052 20 C 6.786996 4.601453 4.976323 13.505049 3.841220 21 C 6.082156 2.198692 1.321003 12.465552 3.526727 22 C 2.314747 6.482519 7.927560 7.765675 4.756226 23 C 7.360145 5.165632 5.030572 14.438600 4.321718 24 C 2.458449 6.848650 8.758784 5.388414 5.515466 25 C 6.518704 1.322225 1.354964 12.060142 4.072524 26 C 3.738028 8.048914 9.870740 4.831504 6.806506 27 C 2.836377 6.658953 8.752503 4.834542 5.568431 28 C 4.875073 8.933323 10.844022 3.508624 7.908355 29 C 4.220650 7.700047 9.833848 3.510803 6.867613 30 C 5.067736 8.777229 10.827057 2.596135 7.934671 31 C 6.472092 9.932720 12.007799 1.157675 9.263662 32 H 3.327948 4.937272 5.916318 10.937769 2.141638 33 H 3.006855 2.718383 4.206235 9.438057 2.157383 34 H 3.968778 3.301610 3.915499 11.020853 2.200229 35 H 2.738796 5.326827 7.091071 9.249818 2.805836 36 H 4.026970 5.484563 6.791605 11.007368 2.764860 37 H 3.217817 6.406401 7.851380 10.085442 3.493748 38 H 3.786506 2.055906 4.156781 9.704295 1.936180 39 H 5.210825 3.594017 4.926241 11.438436 2.719753 40 H 7.578240 5.772061 5.174912 15.036623 4.716179 41 H 7.525481 5.220670 5.626756 13.909471 4.717079 42 H 6.379047 3.225955 2.153002 13.021761 3.915768 43 H 3.357013 7.311800 8.652277 7.729786 5.766777 44 H 7.255083 2.101720 2.149503 12.309381 4.911042 45 H 4.091184 8.448504 10.111685 5.636386 7.096113 46 H 2.459712 5.889109 8.046465 5.656262 4.778716 47 H 5.841220 9.893369 11.741413 3.485127 8.892290 48 H 4.856236 7.842372 10.040256 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862198 4.489373 17 C 3.541656 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401290 5.874584 4.267439 2.215918 19 C 4.442846 4.372987 2.449217 4.875426 5.823865 20 C 4.716279 4.820087 2.436296 4.643590 6.140055 21 C 4.798664 2.529243 3.432132 6.006224 5.384725 22 C 3.914215 4.489162 6.154688 4.777222 2.434979 23 C 5.055181 5.077907 2.789943 5.175280 6.508502 24 C 4.935918 5.541423 7.011359 5.306240 3.583362 25 C 5.598207 3.471736 4.012756 6.513959 6.175297 26 C 6.157353 6.691140 8.309985 6.564082 4.720331 27 C 5.214329 5.781982 7.010292 5.352232 4.120679 28 C 7.350063 7.825150 9.412480 7.635537 5.970015 29 C 6.577108 7.061064 8.283007 6.617969 5.506419 30 C 7.530211 7.986242 9.400737 7.658888 6.298235 31 C 8.913864 9.322454 10.708516 8.970379 7.718613 32 H 1.095456 2.815516 2.635176 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720570 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442273 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225056 2.442234 2.695896 3.756332 3.746041 39 H 3.721824 3.918866 2.131424 3.557604 4.902522 40 H 5.163579 5.044022 3.425809 5.672600 6.474499 41 H 5.596005 5.740928 3.423491 5.335047 6.995180 42 H 4.941360 2.862581 3.749773 6.234472 5.516271 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458220 4.454670 4.800698 7.240617 7.035142 45 H 6.334902 6.869268 8.579232 6.860168 4.840885 46 H 4.563471 5.166531 6.154558 4.605434 3.714913 47 H 8.289813 8.737302 10.402401 8.606091 6.867349 48 H 7.047255 7.494782 8.532628 6.957081 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766025 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394981 4.195777 6.844014 4.125540 4.816364 22 C 6.639128 7.242885 1.368139 7.993688 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743039 1.474997 9.247837 9.114466 25 C 4.527841 4.169424 7.365610 5.127902 4.803192 26 C 9.115104 9.104218 2.508728 10.477578 10.471188 27 C 8.082060 7.508631 2.482250 9.381055 8.882712 28 C 10.308598 10.096286 3.779179 11.663061 11.475355 29 C 9.404230 8.678858 3.761690 10.685209 10.040851 30 C 10.438476 9.906805 4.267106 11.757772 11.281196 31 C 11.791809 11.131913 5.705549 13.095933 12.495379 32 H 2.764045 3.830452 4.316203 3.979248 4.793518 33 H 4.121998 4.472102 3.631365 5.449171 5.724151 34 H 2.942714 4.213793 4.647513 4.232424 5.214410 35 H 4.574247 3.785102 4.058065 5.594657 4.950635 36 H 3.412988 2.945401 5.332021 4.188509 3.798597 37 H 4.592683 4.580768 4.295309 5.549311 5.534436 38 H 3.968441 2.870967 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325116 4.699134 7.065752 3.990009 5.210881 43 H 7.553106 8.277426 2.212197 8.898653 9.537211 44 H 5.402693 4.690331 8.109737 5.874965 5.208099 45 H 9.240994 9.497507 2.735850 10.605853 10.838472 46 H 7.309114 6.540180 2.667728 8.563907 7.903996 47 H 11.246869 11.131131 4.656919 12.609899 12.508634 48 H 9.742286 8.761513 4.632128 10.968203 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814922 0.000000 23 C 4.762559 8.816466 0.000000 24 C 7.899834 2.538232 9.763688 0.000000 25 C 2.088677 7.687369 5.226504 8.133895 0.000000 26 C 8.985672 3.027860 11.067651 1.400670 9.300676 27 C 8.054644 3.765416 9.706150 1.400365 7.938775 28 C 10.055001 4.409331 12.168894 2.421337 10.166363 29 C 9.230053 4.947540 10.940319 2.420662 8.932971 30 C 10.165346 5.206675 12.111589 2.792281 9.999235 31 C 11.424075 6.621081 13.388479 4.230741 11.113283 32 H 4.774792 4.233518 4.826064 5.696569 5.926730 33 H 3.249324 3.803000 6.104450 4.653465 3.886818 34 H 2.645640 4.415164 5.193471 5.933270 4.133565 35 H 6.317836 4.859051 5.719946 4.845700 6.504872 36 H 5.992182 5.799846 4.319989 6.366728 6.458012 37 H 6.879289 4.684982 5.937879 5.333982 7.534755 38 H 3.772080 5.613354 5.072848 5.600869 3.255333 39 H 4.693314 7.213744 3.374146 7.351673 4.260222 40 H 4.572994 8.508069 2.162195 9.974880 5.821324 41 H 5.656994 9.384786 2.140186 9.782842 5.324196 42 H 1.081181 6.834382 4.883710 8.236838 3.149607 43 H 7.532312 1.079745 9.785382 2.942397 8.471183 44 H 3.132568 8.540005 5.760989 8.749206 1.080316 45 H 9.138082 2.733506 11.313525 2.160888 9.675567 46 H 7.405602 4.024596 8.792400 2.144887 7.173953 47 H 10.932625 5.075903 13.164974 3.406416 11.105768 48 H 9.555023 5.889517 11.091891 3.405840 9.031044 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523519 8.388892 33 H 5.760525 4.917481 6.853072 6.159307 7.024211 34 H 6.967819 6.392509 8.195921 7.711684 8.523422 35 H 6.165448 4.640007 7.103112 5.822120 6.956037 36 H 7.644290 6.331736 8.697808 7.564936 8.663204 37 H 6.465394 5.532846 7.557302 6.772882 7.691349 38 H 6.941306 5.232803 7.797624 6.318456 7.526723 39 H 8.742542 6.938327 9.626663 8.016571 9.304295 40 H 11.146375 10.215084 12.380326 11.546067 12.563440 41 H 11.163750 9.421696 12.094715 10.501229 11.793726 42 H 9.252953 8.554407 10.402798 9.785260 10.644389 43 H 2.922137 4.302871 4.253103 5.302102 5.281338 44 H 9.922096 8.409887 10.686322 9.294053 10.398777 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348084 3.339767 0.000000 34 H 9.900865 2.572273 1.783362 0.000000 35 H 8.204481 3.061781 4.242452 4.689391 0.000000 36 H 9.946368 2.508470 4.738242 4.531344 1.778360 37 H 9.003858 2.491294 4.902253 4.834513 1.775070 38 H 8.704714 4.038027 2.551193 3.500766 3.436629 39 H 10.460696 4.280402 4.511958 4.671559 3.440655 40 H 13.928095 4.518465 6.127564 4.698528 6.484042 41 H 12.944115 5.765784 6.580100 6.222928 5.499932 42 H 11.950326 4.682625 3.642102 2.538435 6.704348 43 H 6.624271 5.171126 4.619712 5.177136 5.921569 44 H 11.423827 6.866485 4.775616 5.185165 7.119677 45 H 4.588547 6.831633 5.976316 6.978628 6.622338 46 H 4.604824 5.577363 4.406129 5.887855 3.796907 47 H 2.671638 8.955065 7.753261 9.039963 8.118709 48 H 2.672689 8.057870 6.640640 8.249653 6.050681 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058452 4.609620 2.411441 0.000000 40 H 5.016285 6.225307 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747151 2.505785 4.295408 42 H 6.217121 6.996844 4.581959 5.353556 4.200178 43 H 6.845621 5.663563 6.590822 8.268687 9.346248 44 H 7.142184 8.295279 3.774004 4.624588 6.596614 45 H 7.947817 6.665740 7.467757 9.247819 11.186731 46 H 5.509365 4.938258 4.305992 5.913617 9.449616 47 H 9.680481 8.464445 8.834272 10.687380 13.290129 48 H 7.817138 7.195407 6.406406 7.993934 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137087 0.000000 43 H 10.426377 7.483039 0.000000 44 H 5.531126 4.165461 9.326996 0.000000 45 H 11.601975 9.282912 2.275945 10.376297 0.000000 46 H 8.397918 7.972771 4.767865 7.614301 4.292868 47 H 13.148668 11.233731 4.712730 11.635780 2.464321 48 H 10.445796 10.201579 6.321615 9.276781 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184873842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000090 -0.000003004 -0.000001669 2 9 0.000000020 -0.000002352 -0.000001011 3 9 0.000000083 0.000001186 -0.000001158 4 8 0.000000029 0.000001370 0.000000480 5 7 -0.000000085 -0.000001032 0.000002501 6 7 0.000000087 -0.000000184 -0.000001108 7 7 -0.000000193 0.000000349 0.000003356 8 7 -0.000000399 -0.000001299 0.000004080 9 7 -0.000000007 0.000002677 0.000001224 10 6 -0.000000048 0.000000042 -0.000000187 11 6 0.000000110 -0.000000428 -0.000001682 12 6 -0.000000097 -0.000001329 0.000001032 13 6 0.000000026 0.000000314 -0.000000346 14 6 0.000000206 0.000001014 -0.000002786 15 6 -0.000000000 -0.000001050 -0.000001471 16 6 0.000000041 -0.000000825 -0.000000886 17 6 0.000000058 0.000001829 -0.000000197 18 6 0.000000118 -0.000001091 -0.000000903 19 6 0.000000106 -0.000000621 -0.000001040 20 6 0.000000071 0.000002151 -0.000000492 21 6 -0.000000324 -0.000001955 0.000002867 22 6 -0.000000002 -0.000002597 -0.000001245 23 6 0.000000046 0.000000872 -0.000000914 24 6 0.000000007 -0.000000286 -0.000000479 25 6 -0.000000141 0.000000147 0.000004189 26 6 -0.000000031 -0.000001126 -0.000000555 27 6 0.000000033 0.000001266 0.000000124 28 6 0.000000075 -0.000000308 -0.000000203 29 6 0.000000037 0.000002043 0.000000499 30 6 -0.000000009 0.000001235 0.000000437 31 6 -0.000000115 0.000001877 0.000000913 32 1 0.000000121 -0.000001348 -0.000002214 33 1 -0.000000112 -0.000001358 0.000001430 34 1 -0.000000061 -0.000002446 0.000000564 35 1 0.000000167 0.000001904 -0.000002291 36 1 0.000000220 0.000001445 -0.000002989 37 1 0.000000256 0.000000647 -0.000003912 38 1 -0.000000072 0.000001463 0.000001535 39 1 0.000000029 0.000002790 0.000000081 40 1 0.000000054 -0.000001570 -0.000001418 41 1 0.000000072 0.000003310 -0.000000365 42 1 -0.000000189 -0.000003017 0.000002364 43 1 0.000000004 -0.000003555 -0.000001170 44 1 -0.000000297 0.000001011 0.000005152 45 1 0.000000023 -0.000002279 -0.000001000 46 1 0.000000015 0.000001855 0.000000119 47 1 -0.000000015 -0.000000944 -0.000000200 48 1 -0.000000004 0.000003206 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000058 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= 4.37D-11 DEPred=-8.69D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.99525487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 0.00001 0.00001 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00001 -0.00001 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.032634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744524 -1.571534 2.611236 2 9 0 -3.549533 -0.897143 1.751075 3 9 0 -6.947277 -0.978533 -1.464804 4 8 0 -0.786400 0.288446 -1.238340 5 7 0 -2.180537 2.002263 0.773492 6 7 0 1.563260 -1.046933 0.241377 7 7 0 -1.974232 2.736727 -0.338686 8 7 0 -3.798915 3.473426 0.762220 9 7 0 8.678226 0.816102 -1.719486 10 6 0 -1.504053 -0.188467 -0.127691 11 6 0 -0.870758 -1.550148 0.279605 12 6 0 -1.369848 0.828211 1.031416 13 6 0 -2.977502 -0.400396 -0.488766 14 6 0 -0.778383 -2.495460 -0.920766 15 6 0 0.492176 -1.365257 0.895461 16 6 0 -3.933658 -0.749695 0.462331 17 6 0 -3.426560 -0.254415 -1.801818 18 6 0 2.659919 -0.941212 1.072565 19 6 0 -5.271454 -0.949392 0.170820 20 6 0 -4.760789 -0.446783 -2.148065 21 6 0 -3.278524 2.444653 1.407098 22 6 0 2.403270 -1.186779 2.393789 23 6 0 -5.659406 -0.790786 -1.151166 24 6 0 3.963375 -0.574835 0.487429 25 6 0 -2.968139 3.607879 -0.299694 26 6 0 5.148933 -0.668208 1.227435 27 6 0 4.018632 -0.123068 -0.836910 28 6 0 6.363557 -0.309402 0.665044 29 6 0 5.229479 0.236674 -1.409420 30 6 0 6.405824 0.145850 -0.657945 31 6 0 7.664673 0.517205 -1.246642 32 1 0 -1.528604 -1.982801 1.041231 33 1 0 -0.322159 1.130803 1.103957 34 1 0 -1.694245 0.405389 1.982326 35 1 0 -0.109020 -2.071963 -1.670104 36 1 0 -1.764320 -2.646634 -1.366294 37 1 0 -0.385588 -3.463915 -0.603871 38 1 0 -1.010261 1.228981 -1.350723 39 1 0 -2.700442 0.008110 -2.562248 40 1 0 -5.980417 -1.215627 0.944437 41 1 0 -5.107651 -0.334434 -3.168021 42 1 0 -3.645509 1.993812 2.318699 43 1 0 3.080935 -1.154898 3.233791 44 1 0 -3.090137 4.364758 -1.060834 45 1 0 5.128739 -1.036531 2.247598 46 1 0 3.098626 -0.057454 -1.405997 47 1 0 7.280468 -0.384589 1.238675 48 1 0 5.271303 0.588821 -2.434039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430983 0.000000 3 F 8.725225 4.679013 0.000000 4 O 4.541199 4.239944 6.293880 0.000000 5 N 4.970443 3.352070 6.051192 2.988019 0.000000 6 N 2.561595 5.333130 8.680148 3.081185 4.857649 7 N 5.886832 4.478134 6.308920 2.866078 1.348681 8 N 7.036570 4.487972 5.889971 4.818878 2.187143 9 N 9.348774 12.825681 15.730287 9.491526 11.204224 10 C 3.804036 2.866352 5.660457 1.405707 2.463546 11 C 2.836565 3.125296 6.347739 2.385728 3.818255 12 C 3.567237 2.871547 6.372060 2.404901 1.449875 13 C 4.983478 2.364501 4.128682 2.416049 2.828643 14 C 3.955746 4.168048 6.375915 2.801973 5.006602 15 C 1.746458 4.157718 7.814465 2.987071 4.300984 16 C 5.213310 1.352832 3.584427 3.724950 3.277732 17 C 6.213517 3.612654 3.610177 2.753661 3.643816 18 C 2.536444 6.246568 9.936692 4.327754 5.673050 19 C 6.521862 2.337722 2.341901 4.861448 4.316161 20 C 7.363727 4.107707 2.351667 4.142937 4.603371 21 C 5.810733 3.370366 5.781503 4.225902 1.342662 22 C 1.716612 5.994401 10.117551 5.053974 5.814348 23 C 7.468303 3.589690 1.338742 4.991846 4.858802 24 C 3.983085 7.625252 11.091281 5.126783 6.668652 25 C 7.005976 4.983864 6.182734 4.081627 2.085677 26 C 4.704224 8.717220 12.396079 6.497955 7.814001 27 C 4.970669 8.035794 11.017134 4.839300 6.748343 28 C 6.078994 9.989707 13.496751 7.423084 8.851954 29 C 6.288888 9.399219 12.237368 6.018533 7.924061 30 C 6.759236 10.295647 13.424626 7.217014 8.900612 31 C 8.193565 11.693806 14.689926 8.454173 10.159454 32 H 2.793057 2.401393 6.053989 3.302404 4.046904 33 H 3.272969 3.866170 7.412154 2.532082 2.078995 34 H 3.201772 2.278631 6.433684 3.348216 2.061011 35 H 4.394182 4.992173 6.928167 2.493350 5.182823 36 H 4.823990 3.995709 5.445669 3.096352 5.134605 37 H 3.898099 4.705809 7.069236 3.826672 5.915917 38 H 5.159387 4.537560 6.335164 0.973319 2.545546 39 H 6.413112 4.488340 4.495938 2.344115 3.920983 40 H 6.937559 2.580948 2.606812 5.831343 4.982281 41 H 8.317342 5.190556 2.588443 4.773348 5.437249 42 H 5.663008 2.947716 5.835358 4.871889 2.129291 43 H 2.453564 6.799117 11.075782 6.086007 6.610887 44 H 7.964188 5.983768 6.602385 4.685620 3.126261 45 H 4.431681 8.693582 12.633901 6.992581 8.051880 46 H 4.896162 7.407442 10.088212 3.903996 6.071423 47 H 6.783165 10.854224 14.494492 8.465397 9.768525 48 H 7.114328 9.875748 12.356768 6.181883 8.235046 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032627 2.254814 0.000000 9 N 7.611742 10.911933 12.996126 0.000000 10 C 3.206490 2.970244 4.412232 10.354794 0.000000 11 C 2.485786 4.469590 5.834665 10.038855 1.555997 12 C 3.569797 2.425880 3.601388 10.417840 1.547635 13 C 4.644312 3.297062 4.152852 11.783485 1.531777 14 C 2.988662 5.398579 6.898091 10.051460 2.545149 15 C 1.294750 4.942930 6.468699 8.866097 2.533101 16 C 5.509381 4.078739 4.235898 12.894637 2.562437 17 C 5.449865 3.632760 4.539795 12.152309 2.550115 18 C 1.380113 6.082288 7.829552 6.863215 4.398397 19 C 6.835774 4.971794 4.698876 14.187452 3.855052 20 C 6.786988 4.601466 4.976243 13.505024 3.841220 21 C 6.082183 2.198692 1.321003 12.465615 3.526704 22 C 2.314747 6.482504 7.927587 7.765670 4.756224 23 C 7.360142 5.165653 5.030504 14.438586 4.321718 24 C 2.458449 6.848657 8.758829 5.388413 5.515471 25 C 6.518712 1.322224 1.354964 12.060167 4.072515 26 C 3.738021 8.048963 9.870844 4.831504 6.806522 27 C 2.836385 6.658910 8.752487 4.834542 5.568421 28 C 4.875069 8.933370 10.844126 3.508623 7.908371 29 C 4.220656 7.700012 9.833844 3.510803 6.867606 30 C 5.067735 8.777239 10.827112 2.596135 7.934676 31 C 6.472091 9.932732 12.007857 1.157675 9.263668 32 H 3.327948 4.937277 5.916297 10.937769 2.141639 33 H 3.006889 2.718374 4.206246 9.438103 2.157383 34 H 3.968813 3.301610 3.915501 11.020900 2.200229 35 H 2.738788 5.326837 7.091041 9.249813 2.805835 36 H 4.026963 5.484580 6.791560 11.007363 2.764862 37 H 3.217803 6.406410 7.851351 10.085428 3.493748 38 H 3.786499 2.055908 4.156760 9.704289 1.936180 39 H 5.210813 3.594017 4.926169 11.438408 2.719753 40 H 7.578246 5.772090 5.174878 15.036629 4.716180 41 H 7.525470 5.220678 5.626667 13.909435 4.717079 42 H 6.379081 3.225955 2.153002 13.021842 3.915737 43 H 3.357013 7.311775 8.652305 7.729777 5.766772 44 H 7.255085 2.101720 2.149504 12.309393 4.911036 45 H 4.091170 8.448582 10.111828 5.636388 7.096135 46 H 2.459728 5.889015 8.046388 5.656262 4.778691 47 H 5.841213 9.893441 11.741551 3.485126 8.892313 48 H 4.856245 7.842307 10.040212 3.488462 7.199226 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899697 3.067904 0.000000 15 C 1.507001 2.880437 3.858199 2.488043 0.000000 16 C 3.171036 3.063783 1.393136 3.862177 4.489379 17 C 3.541662 3.664609 1.395375 3.579298 4.885261 18 C 3.669506 4.401315 5.874585 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875405 5.823871 20 C 4.716284 4.820082 2.436296 4.643586 6.140055 21 C 4.798647 2.529242 3.432087 6.006194 5.384734 22 C 3.914215 4.489173 6.154692 4.777221 2.434979 23 C 5.055183 5.077905 2.789944 5.175266 6.508506 24 C 4.935917 5.541456 7.011359 5.306231 3.583362 25 C 5.598200 3.471735 4.012744 6.513948 6.175294 26 C 6.157344 6.691204 8.309995 6.564046 4.720326 27 C 5.214336 5.781980 7.010278 5.352255 4.120684 28 C 7.350057 7.825212 9.412488 7.635506 5.970011 29 C 6.577114 7.061070 8.282994 6.617987 5.506423 30 C 7.530210 7.986278 9.400735 7.658880 6.298234 31 C 8.913864 9.322491 10.708513 8.970371 7.718612 32 H 1.095456 2.815509 2.635185 2.162194 2.118056 33 H 2.857974 1.092921 3.454299 4.178209 2.633805 34 H 2.720572 1.090066 2.898678 4.204958 3.016106 35 H 2.157290 4.159195 3.523901 1.090369 2.728184 36 H 2.170188 4.240185 2.699528 1.092437 3.442272 37 H 2.162967 4.697370 4.014525 1.092069 2.724488 38 H 3.225056 2.442233 2.695900 3.756340 3.746028 39 H 3.721832 3.918860 2.131424 3.557617 4.902519 40 H 5.163576 5.044025 3.425809 5.672575 6.474507 41 H 5.596011 5.740921 3.423492 5.335049 6.995180 42 H 4.941336 2.862579 3.749710 6.234429 5.516284 43 H 4.949679 5.347210 7.150619 5.826816 3.494812 44 H 6.458214 4.454668 4.800692 7.240609 7.035135 45 H 6.334885 6.869352 8.579247 6.860109 4.840873 46 H 4.563486 5.166493 6.154531 4.605489 3.714921 47 H 8.289803 8.737380 10.402415 8.606047 6.867344 48 H 7.047266 7.494769 8.532609 6.957118 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624524 6.766018 0.000000 19 C 1.383674 2.788894 7.982473 0.000000 20 C 2.755008 1.391782 8.104556 2.427061 0.000000 21 C 3.394944 4.195715 6.844056 4.125493 4.816295 22 C 6.639144 7.242883 1.368139 7.993706 8.514680 23 C 2.362893 2.386764 8.612710 1.386835 1.385518 24 C 7.899009 7.743027 1.474997 9.247843 9.114454 25 C 4.527843 4.169394 7.365620 5.127900 4.803161 26 C 9.115124 9.104213 2.508727 10.477594 10.471181 27 C 8.082055 7.508608 2.482249 9.381046 8.882688 28 C 10.308617 10.096278 3.779179 11.663075 11.475344 29 C 9.404225 8.678833 3.761689 10.685200 10.040824 30 C 10.438482 9.906788 4.267104 11.757773 11.281175 31 C 11.791815 11.131894 5.705547 13.095934 12.495357 32 H 2.764048 3.830468 4.316203 3.979256 4.793535 33 H 4.122000 4.472098 3.631393 5.449172 5.724147 34 H 2.942716 4.213788 4.647552 4.232423 5.214405 35 H 4.574224 3.785089 4.058060 5.594630 4.950617 36 H 3.412957 2.945410 5.332015 4.188477 3.798597 37 H 4.592666 4.580773 4.295298 5.549294 5.534438 38 H 3.968447 2.870967 4.904312 5.021769 4.184543 39 H 3.353083 1.083707 6.545727 3.872541 2.150234 40 H 2.153774 3.871438 8.645642 1.082586 3.412064 41 H 3.837988 2.167713 8.870507 3.398951 1.083164 42 H 3.325051 4.699056 7.065807 3.989928 5.210791 43 H 7.553125 8.277422 2.212196 8.898675 9.537213 44 H 5.402702 4.690309 8.109738 5.874973 5.208078 45 H 9.241022 9.497506 2.735847 10.605876 10.838469 46 H 7.309095 6.540147 2.667727 8.563886 7.903964 47 H 11.246895 11.131127 4.656919 12.609919 12.508627 48 H 9.742273 8.761482 4.632127 10.968186 10.089455 21 22 23 24 25 21 C 0.000000 22 C 6.814958 0.000000 23 C 4.762497 8.816477 0.000000 24 C 7.899886 2.538230 9.763685 0.000000 25 C 2.088677 7.687369 5.226488 8.133914 0.000000 26 C 8.985779 3.027865 11.067654 1.400670 9.300748 27 C 8.054642 3.765408 9.706133 1.400365 7.938737 28 C 10.055107 4.409333 12.168894 2.421337 10.166433 29 C 9.230062 4.947532 10.940300 2.420661 8.932942 30 C 10.165407 5.206671 12.111579 2.792280 9.999259 31 C 11.424139 6.621077 13.388466 4.230740 11.113311 32 H 4.774770 4.233521 4.826078 5.696569 5.926723 33 H 3.249337 3.803001 6.104448 4.653505 3.886818 34 H 2.645643 4.415193 5.193468 5.933315 4.133566 35 H 6.317811 4.859051 5.719921 4.845693 6.504859 36 H 5.992138 5.799846 4.319971 6.366721 6.458000 37 H 6.879263 4.684981 5.937871 5.333967 7.534745 38 H 3.772062 5.613329 5.072852 5.600858 3.255320 39 H 4.693253 7.213733 3.374145 7.351654 4.260182 40 H 4.572956 8.508094 2.162195 9.974892 5.821331 41 H 5.656920 9.384783 2.140186 9.782823 5.324157 42 H 1.081181 6.834437 4.883618 8.236906 3.149607 43 H 7.532350 1.079745 9.785396 2.942393 8.471178 44 H 3.132568 8.539995 5.760984 8.749214 1.080316 45 H 9.138224 2.733519 11.313534 2.160886 9.675674 46 H 7.405545 4.024584 8.792374 2.144886 7.173857 47 H 10.932762 5.075910 13.164979 3.406416 11.105869 48 H 9.554997 5.889507 11.091865 3.405840 9.030977 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385762 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144741 8.076384 7.523525 8.388892 33 H 5.760602 4.917481 6.853147 6.159318 7.024257 34 H 6.967895 6.392521 8.195995 7.711702 8.523469 35 H 6.165414 4.640034 7.103083 5.822141 6.956030 36 H 7.644257 6.331758 8.697779 7.564955 8.663197 37 H 6.465337 5.532876 7.557252 6.772905 7.691333 38 H 6.941318 5.232762 7.797636 6.318423 7.526715 39 H 8.742528 6.938296 9.626645 8.016538 9.304269 40 H 11.146398 10.215080 12.380347 11.546063 12.563448 41 H 11.163734 9.421666 12.094694 10.501194 11.793696 42 H 9.253076 8.554420 10.402921 9.785285 10.644467 43 H 2.922148 4.302854 4.253108 5.302086 5.281330 44 H 9.922158 8.409835 10.686382 9.294009 10.398788 45 H 1.084805 3.403078 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348131 3.339757 0.000000 34 H 9.900913 2.572265 1.783362 0.000000 35 H 8.204475 3.061781 4.242469 4.689398 0.000000 36 H 9.946361 2.508468 4.738248 4.531336 1.778360 37 H 9.003842 2.491294 4.902258 4.834513 1.775070 38 H 8.704707 4.038027 2.551191 3.500765 3.436636 39 H 10.460669 4.280419 4.511954 4.671554 3.440653 40 H 13.928101 4.518470 6.127566 4.698529 6.484014 41 H 12.944081 5.765804 6.580095 6.222921 5.499916 42 H 11.950407 4.682591 3.642120 2.538438 6.704314 43 H 6.624263 5.171130 4.619705 5.177162 5.921571 44 H 11.423841 6.866482 4.775614 5.185166 7.119666 45 H 4.588548 6.831614 5.976415 6.978725 6.622282 46 H 4.604825 5.577378 4.406086 5.887833 3.796971 47 H 2.671637 8.955055 7.753354 9.040053 8.118667 48 H 2.672688 8.057882 6.640630 8.249653 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948321 4.792836 0.000000 39 H 3.058480 4.609636 2.411437 0.000000 40 H 5.016247 6.225285 5.995525 4.955059 0.000000 41 H 4.446386 6.218231 4.747151 2.505784 4.295408 42 H 6.217056 6.996806 4.581938 5.353486 4.200106 43 H 6.845623 5.663567 6.590791 8.268674 9.346279 44 H 7.142179 8.295272 3.773993 4.624553 6.596630 45 H 7.947761 6.665649 7.467782 9.247808 11.186762 46 H 5.509417 4.938333 4.305917 5.913578 9.449600 47 H 9.680439 8.464375 8.834295 10.687366 13.290157 48 H 7.817175 7.195457 6.406357 7.993896 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.136993 0.000000 43 H 10.426375 7.483102 0.000000 44 H 5.531094 4.165462 9.326979 0.000000 45 H 11.601963 9.283073 2.275980 10.376395 0.000000 46 H 8.397882 7.972729 4.767843 7.614190 4.292867 47 H 13.148649 11.233887 4.712743 11.635871 2.464324 48 H 10.445755 10.201571 6.321595 9.276695 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891429 0.0619906 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191187074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000002 0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2620 2184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2256 2121. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000002878 -0.000001813 2 9 0.000000005 -0.000002274 -0.000000910 3 9 0.000000014 0.000001130 -0.000001190 4 8 -0.000000160 0.000001318 0.000000328 5 7 -0.000000635 -0.000001300 0.000002136 6 7 -0.000000016 -0.000000158 -0.000000761 7 7 0.000000102 0.000000130 0.000003246 8 7 0.000000001 -0.000001023 0.000004123 9 7 -0.000000159 0.000002293 0.000001232 10 6 0.000000158 -0.000000134 0.000000086 11 6 0.000000029 -0.000000276 -0.000001712 12 6 0.000000043 -0.000001288 0.000001080 13 6 -0.000000132 0.000000325 -0.000000668 14 6 0.000000104 0.000000871 -0.000002889 15 6 0.000000370 -0.000001092 -0.000001426 16 6 0.000000188 -0.000000858 -0.000000671 17 6 0.000000071 0.000001877 -0.000000315 18 6 -0.000000142 -0.000000964 -0.000000955 19 6 -0.000000135 -0.000000616 -0.000001242 20 6 0.000000035 0.000002116 -0.000000547 21 6 0.000000184 -0.000001833 0.000002869 22 6 0.000000242 -0.000002851 -0.000001182 23 6 0.000000242 0.000000991 -0.000000755 24 6 0.000000073 -0.000000347 -0.000000403 25 6 -0.000000695 -0.000000041 0.000004507 26 6 0.000000247 -0.000000916 -0.000000632 27 6 -0.000000000 0.000001323 -0.000000275 28 6 -0.000000373 -0.000000489 0.000000082 29 6 0.000000041 0.000001883 0.000000674 30 6 0.000000126 0.000001090 0.000000116 31 6 0.000000008 0.000002573 0.000000973 32 1 0.000000146 -0.000001328 -0.000002199 33 1 -0.000000102 -0.000001240 0.000001474 34 1 -0.000000164 -0.000002508 0.000000600 35 1 0.000000221 0.000001965 -0.000002310 36 1 0.000000232 0.000001423 -0.000002979 37 1 0.000000274 0.000000686 -0.000003962 38 1 -0.000000016 0.000001558 0.000001580 39 1 0.000000087 0.000002756 0.000000115 40 1 0.000000117 -0.000001574 -0.000001331 41 1 0.000000081 0.000003296 -0.000000384 42 1 -0.000000318 -0.000002893 0.000002347 43 1 0.000000050 -0.000003583 -0.000001169 44 1 -0.000000360 0.000000987 0.000005168 45 1 0.000000051 -0.000002239 -0.000000901 46 1 0.000000077 0.000001848 0.000000115 47 1 0.000000038 -0.000000946 -0.000000096 48 1 -0.000000054 0.000003209 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000087 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -6.37D-12 DEPred=-5.03D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.33636130D-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: 0.41214 0.58786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D83 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00001 -0.00000 -0.00001 -3.12532 D87 3.13818 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D89 -2.95269 -0.00000 -0.00005 -0.00000 -0.00006 -2.95274 D90 0.18926 -0.00000 -0.00005 -0.00000 -0.00006 0.18921 D91 0.19868 -0.00000 -0.00006 -0.00000 -0.00006 0.19862 D92 -2.94256 -0.00000 -0.00006 -0.00000 -0.00006 -2.94262 D93 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13853 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00001 -0.00000 -0.00001 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00001 -0.00000 -0.00001 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00001 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000033 0.000004 NO Predicted change in Energy=-6.004261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571566 2.611221 2 9 0 -3.549527 -0.897141 1.751074 3 9 0 -6.947287 -0.978526 -1.464787 4 8 0 -0.786407 0.288441 -1.238355 5 7 0 -2.180527 2.002258 0.773490 6 7 0 1.563257 -1.046934 0.241370 7 7 0 -1.974233 2.736720 -0.338691 8 7 0 -3.798881 3.473448 0.762254 9 7 0 8.678224 0.816117 -1.719471 10 6 0 -1.504054 -0.188472 -0.127702 11 6 0 -0.870761 -1.550155 0.279587 12 6 0 -1.369840 0.828203 1.031406 13 6 0 -2.977506 -0.400398 -0.488770 14 6 0 -0.778385 -2.495462 -0.920788 15 6 0 0.492172 -1.365269 0.895448 16 6 0 -3.933658 -0.749693 0.462332 17 6 0 -3.426570 -0.254416 -1.801820 18 6 0 2.659914 -0.941220 1.072562 19 6 0 -5.271456 -0.949387 0.170828 20 6 0 -4.760801 -0.446781 -2.148060 21 6 0 -3.278492 2.444666 1.407121 22 6 0 2.403263 -1.186806 2.393782 23 6 0 -5.659414 -0.790780 -1.151156 24 6 0 3.963371 -0.574835 0.487431 25 6 0 -2.968126 3.607888 -0.299678 26 6 0 5.148920 -0.668151 1.227458 27 6 0 4.018638 -0.123118 -0.836925 28 6 0 6.363544 -0.309341 0.665071 29 6 0 5.229485 0.236628 -1.409431 30 6 0 6.405821 0.145859 -0.657936 31 6 0 7.664670 0.517221 -1.246628 32 1 0 -1.528607 -1.982812 1.041210 33 1 0 -0.322150 1.130791 1.103943 34 1 0 -1.694234 0.405378 1.982317 35 1 0 -0.109019 -2.071960 -1.670122 36 1 0 -1.764320 -2.646631 -1.366319 37 1 0 -0.385591 -3.463919 -0.603899 38 1 0 -1.010266 1.228977 -1.350734 39 1 0 -2.700454 0.008107 -2.562253 40 1 0 -5.980415 -1.215620 0.944449 41 1 0 -5.107668 -0.334432 -3.168014 42 1 0 -3.645466 1.993832 2.318730 43 1 0 3.080926 -1.154939 3.233785 44 1 0 -3.090129 4.364768 -1.060816 45 1 0 5.128719 -1.036429 2.247637 46 1 0 3.098639 -0.057546 -1.406029 47 1 0 7.280448 -0.384483 1.238719 48 1 0 5.271315 0.588736 -2.434063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541210 4.239944 6.293880 0.000000 5 N 4.970448 3.352066 6.051195 2.988019 0.000000 6 N 2.561594 5.333123 8.680150 3.081190 4.857638 7 N 5.886842 4.478126 6.308915 2.866076 1.348681 8 N 7.036569 4.487983 5.890012 4.818890 2.187143 9 N 9.348777 12.825670 15.730295 9.491530 11.204207 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125298 6.347738 2.385729 3.818254 12 C 3.567241 2.871545 6.372061 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168058 6.375922 2.801969 5.006602 15 C 1.746457 4.157712 7.814463 2.987078 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277730 17 C 6.213516 3.612655 3.610177 2.753661 3.643820 18 C 2.536445 6.246557 9.936692 4.327763 5.673039 19 C 6.521851 2.337722 2.341901 4.861448 4.316161 20 C 7.363723 4.107707 2.351667 4.142936 4.603375 21 C 5.810729 3.370377 5.781536 4.225912 1.342661 22 C 1.716613 5.994388 10.117546 5.053985 5.814345 23 C 7.468295 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625241 11.091284 5.126790 6.668637 25 C 7.005982 4.983864 6.182750 4.081634 2.085677 26 C 4.704224 8.717201 12.396078 6.497954 7.813960 27 C 4.970672 8.035793 11.017143 4.839316 6.748356 28 C 6.078994 9.989689 13.496752 7.423083 8.851915 29 C 6.288890 9.399216 12.237379 6.018547 7.924069 30 C 6.759238 10.295637 13.424633 7.217019 8.900594 31 C 8.193567 11.693795 14.689934 8.454177 10.159435 32 H 2.793054 2.401396 6.053983 3.302404 4.046906 33 H 3.272980 3.866168 7.412155 2.532083 2.078995 34 H 3.201770 2.278627 6.433684 3.348216 2.061011 35 H 4.394180 4.992182 6.928180 2.493346 5.182821 36 H 4.823987 3.995725 5.445679 3.096343 5.134606 37 H 3.898094 4.705819 7.069241 3.826669 5.915918 38 H 5.159398 4.537559 6.335164 0.973319 2.545546 39 H 6.413113 4.488340 4.495939 2.344114 3.920988 40 H 6.937545 2.580948 2.606813 5.831342 4.982279 41 H 8.317339 5.190557 2.588443 4.773348 5.437254 42 H 5.662999 2.947739 5.835403 4.871901 2.129291 43 H 2.453563 6.799103 11.075774 6.086021 6.610888 44 H 7.964196 5.983767 6.602397 4.685626 3.126261 45 H 4.431681 8.693557 12.633898 6.992578 8.051820 46 H 4.896166 7.407451 10.088225 3.904024 6.071465 47 H 6.783164 10.854201 14.494491 8.465392 9.768471 48 H 7.114330 9.875751 12.356782 6.181901 8.235072 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911925 12.996096 0.000000 10 C 3.206488 2.970241 4.412245 10.354791 0.000000 11 C 2.485786 4.469588 5.834676 10.038854 1.555997 12 C 3.569783 2.425880 3.601389 10.417824 1.547634 13 C 4.644312 3.297057 4.152878 11.783487 1.531777 14 C 2.988667 5.398575 6.898109 10.051462 2.545149 15 C 1.294749 4.942931 6.468698 8.866097 2.533102 16 C 5.509378 4.078732 4.235921 12.894634 2.562437 17 C 5.449870 3.632756 4.539830 12.152319 2.550115 18 C 1.380113 6.082286 7.829535 6.863216 4.398396 19 C 6.835772 4.971787 4.698906 14.187452 3.855052 20 C 6.786992 4.601462 4.976285 13.505035 3.841220 21 C 6.082169 2.198692 1.321003 12.465585 3.526716 22 C 2.314747 6.482511 7.927575 7.765673 4.756226 23 C 7.360143 5.165647 5.030543 14.438592 4.321718 24 C 2.458449 6.848651 8.758805 5.388414 5.515469 25 C 6.518706 1.322224 1.354964 12.060151 4.072521 26 C 3.738025 8.048931 9.870785 4.831503 6.806513 27 C 2.836380 6.658935 8.752500 4.834542 5.568428 28 C 4.875071 8.933339 10.844068 3.508624 7.908362 29 C 4.220652 7.700032 9.833850 3.510802 6.867611 30 C 5.067735 8.777231 10.827083 2.596135 7.934674 31 C 6.472091 9.932723 12.007826 1.157675 9.263665 32 H 3.327948 4.937275 5.916310 10.937768 2.141638 33 H 3.006872 2.718378 4.206239 9.438083 2.157383 34 H 3.968798 3.301610 3.915500 11.020881 2.200229 35 H 2.738793 5.326832 7.091056 9.249814 2.805835 36 H 4.026967 5.484574 6.791585 11.007364 2.764861 37 H 3.217810 6.406406 7.851367 10.085432 3.493748 38 H 3.786500 2.055906 4.156770 9.704290 1.936180 39 H 5.210820 3.594016 4.926202 11.438421 2.719753 40 H 7.578242 5.772082 5.174905 15.036626 4.716180 41 H 7.525476 5.220675 5.626711 13.909452 4.717079 42 H 6.379065 3.225955 2.153002 13.021805 3.915753 43 H 3.357013 7.311788 8.652293 7.729783 5.766776 44 H 7.255081 2.101720 2.149503 12.309381 4.911041 45 H 4.091179 8.448532 10.111745 5.636387 7.096122 46 H 2.459718 5.889072 8.046437 5.656262 4.778707 47 H 5.841217 9.893394 11.741472 3.485127 8.892300 48 H 4.856239 7.842346 10.040242 3.488462 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862186 4.489376 17 C 3.541660 3.664610 1.395375 3.579300 4.885262 18 C 3.669506 4.401303 5.874585 4.267436 2.215917 19 C 4.442844 4.372987 2.449217 4.875414 5.823868 20 C 4.716282 4.820083 2.436296 4.643590 6.140056 21 C 4.798656 2.529242 3.432110 6.006210 5.384731 22 C 3.914215 4.489169 6.154691 4.777221 2.434979 23 C 5.055183 5.077905 2.789944 5.175273 6.508505 24 C 4.935917 5.541441 7.011359 5.306235 3.583362 25 C 5.598205 3.471736 4.012754 6.513955 6.175295 26 C 6.157350 6.691170 8.309990 6.564067 4.720329 27 C 5.214331 5.781986 7.010286 5.352240 4.120681 28 C 7.350060 7.825180 9.412483 7.635523 5.970013 29 C 6.577110 7.061072 8.283001 6.617974 5.506420 30 C 7.530210 7.986262 9.400736 7.658883 6.298234 31 C 8.913863 9.322474 10.708514 8.970374 7.718612 32 H 1.095456 2.815511 2.635181 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178205 2.633801 34 H 2.720571 1.090066 2.898677 4.204958 3.016098 35 H 2.157289 4.159191 3.523908 1.090369 2.728184 36 H 2.170188 4.240185 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225056 2.442233 2.695900 3.756337 3.746033 39 H 3.721830 3.918861 2.131424 3.557614 4.902522 40 H 5.163576 5.044023 3.425809 5.672585 6.474503 41 H 5.596009 5.740923 3.423491 5.335051 6.995181 42 H 4.941349 2.862580 3.749741 6.234451 5.516279 43 H 4.949678 5.347210 7.150619 5.826814 3.494812 44 H 6.458219 4.454669 4.800700 7.240616 7.035138 45 H 6.334896 6.869305 8.579239 6.860144 4.840880 46 H 4.563477 5.166522 6.154547 4.605454 3.714916 47 H 8.289809 8.737338 10.402407 8.606073 6.867347 48 H 7.047259 7.494783 8.532620 6.957093 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394966 4.195744 6.844036 4.125520 4.816328 22 C 6.639137 7.242885 1.368139 7.993698 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743033 1.474997 9.247840 9.114460 25 C 4.527849 4.169411 7.365613 5.127909 4.803180 26 C 9.115113 9.104215 2.508727 10.477585 10.471184 27 C 8.082058 7.508620 2.482249 9.381051 8.882701 28 C 10.308607 10.096281 3.779179 11.663067 11.475349 29 C 9.404228 8.678846 3.761690 10.685204 10.040838 30 C 10.438479 9.906796 4.267105 11.757772 11.281185 31 C 11.791812 11.131903 5.705548 13.095933 12.495367 32 H 2.764046 3.830462 4.316203 3.979252 4.793528 33 H 4.121999 4.472100 3.631380 5.449172 5.724149 34 H 2.942713 4.213788 4.647536 4.232421 5.214405 35 H 4.574234 3.785097 4.058063 5.594642 4.950627 36 H 3.412971 2.945408 5.332018 4.188491 3.798599 37 H 4.592673 4.580773 4.295303 5.549301 5.534439 38 H 3.968446 2.870968 4.904318 5.021768 4.184544 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325085 4.699092 7.065782 3.989969 5.210832 43 H 7.553117 8.277426 2.212197 8.898665 9.537213 44 H 5.402706 4.690324 8.109735 5.874978 5.208094 45 H 9.241007 9.497506 2.735849 10.605864 10.838471 46 H 7.309107 6.540165 2.667728 8.563898 7.903981 47 H 11.246880 11.131129 4.656919 12.609908 12.508630 48 H 9.742281 8.761498 4.632127 10.968195 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762529 8.816472 0.000000 24 C 7.899860 2.538231 9.763687 0.000000 25 C 2.088677 7.687369 5.226502 8.133902 0.000000 26 C 8.985721 3.027862 11.067652 1.400670 9.300704 27 C 8.054648 3.765413 9.706142 1.400365 7.938760 28 C 10.055051 4.409332 12.168894 2.421337 10.166389 29 C 9.230063 4.947537 10.940310 2.420662 8.932959 30 C 10.165377 5.206674 12.111584 2.792281 9.999244 31 C 11.424107 6.621080 13.388472 4.230740 11.113293 32 H 4.774782 4.233519 4.826072 5.696569 5.926729 33 H 3.249330 3.803001 6.104449 4.653486 3.886817 34 H 2.645641 4.415183 5.193467 5.933295 4.133566 35 H 6.317824 4.859051 5.719933 4.845697 6.504866 36 H 5.992161 5.799845 4.319980 6.366724 6.458009 37 H 6.879277 4.684980 5.937875 5.333974 7.534752 38 H 3.772070 5.613340 5.072852 5.600861 3.255326 39 H 4.693280 7.213739 3.374146 7.351664 4.260201 40 H 4.572980 8.508082 2.162195 9.974886 5.821337 41 H 5.656954 9.384786 2.140186 9.782833 5.324178 42 H 1.081181 6.834414 4.883662 8.236874 3.149607 43 H 7.532335 1.079745 9.785390 2.942396 8.471181 44 H 3.132568 8.539999 5.760995 8.749206 1.080316 45 H 9.138145 2.733511 11.313530 2.160887 9.675608 46 H 7.405584 4.024592 8.792388 2.144887 7.173915 47 H 10.932687 5.075906 13.164976 3.406416 11.105807 48 H 9.555019 5.889513 11.091878 3.405840 9.031017 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388891 33 H 5.760560 4.917488 6.853108 6.159320 7.024237 34 H 6.967858 6.392522 8.195959 7.711700 8.523449 35 H 6.165434 4.640016 7.103099 5.822127 6.956033 36 H 7.644276 6.331744 8.697796 7.564942 8.663200 37 H 6.465370 5.532855 7.557279 6.772887 7.691340 38 H 6.941307 5.232784 7.797625 6.318440 7.526717 39 H 8.742535 6.938312 9.626653 8.016555 9.304282 40 H 11.146386 10.215082 12.380336 11.546065 12.563444 41 H 11.163743 9.421681 12.094704 10.501212 11.793711 42 H 9.253013 8.554421 10.402858 9.785279 10.644431 43 H 2.922141 4.302864 4.253105 5.302096 5.281335 44 H 9.922117 8.409864 10.686342 9.294033 10.398777 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348110 3.339760 0.000000 34 H 9.900893 2.572268 1.783362 0.000000 35 H 8.204477 3.061781 4.242461 4.689395 0.000000 36 H 9.946363 2.508469 4.738246 4.531340 1.778360 37 H 9.003848 2.491295 4.902256 4.834513 1.775070 38 H 8.704708 4.038027 2.551192 3.500765 3.436632 39 H 10.460682 4.280413 4.511956 4.671554 3.440656 40 H 13.928098 4.518466 6.127565 4.698527 6.484026 41 H 12.944097 5.765796 6.580097 6.222922 5.499925 42 H 11.950369 4.682610 3.642111 2.538437 6.704331 43 H 6.624268 5.171128 4.619710 5.177154 5.921570 44 H 11.423828 6.866486 4.775614 5.185166 7.119673 45 H 4.588547 6.831626 5.976358 6.978675 6.622316 46 H 4.604824 5.577368 4.406120 5.887853 3.796930 47 H 2.671638 8.955061 7.753303 9.040007 8.118692 48 H 2.672688 8.057874 6.640645 8.249661 6.050695 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792834 0.000000 39 H 3.058470 4.609632 2.411439 0.000000 40 H 5.016263 6.225294 5.995523 4.955059 0.000000 41 H 4.446386 6.218230 4.747153 2.505785 4.295408 42 H 6.217088 6.996826 4.581947 5.353517 4.200145 43 H 6.845621 5.663563 6.590806 8.268682 9.346264 44 H 7.142186 8.295278 3.773999 4.624571 6.596633 45 H 7.947794 6.665702 7.467763 9.247814 11.186746 46 H 5.509384 4.938284 4.305961 5.913599 9.449609 47 H 9.680463 8.464415 8.834277 10.687372 13.290142 48 H 7.817151 7.195422 6.406386 7.993915 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137035 0.000000 43 H 10.426377 7.483076 0.000000 44 H 5.531115 4.165461 9.326987 0.000000 45 H 11.601970 9.282987 2.275959 10.376331 0.000000 46 H 8.397900 7.972761 4.767857 7.614255 4.292868 47 H 13.148658 11.233805 4.712735 11.635811 2.464322 48 H 10.445775 10.201584 6.321607 9.276744 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185894713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3362 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3081 376. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000043 -0.000002987 -0.000001701 2 9 0.000000022 -0.000002298 -0.000000982 3 9 0.000000085 0.000001171 -0.000001156 4 8 -0.000000028 0.000001374 0.000000413 5 7 -0.000000149 -0.000001156 0.000002380 6 7 0.000000140 -0.000000225 -0.000001033 7 7 -0.000000149 0.000000229 0.000003289 8 7 -0.000000262 -0.000001150 0.000003999 9 7 -0.000000026 0.000002593 0.000001234 10 6 0.000000027 -0.000000023 -0.000000039 11 6 0.000000067 -0.000000367 -0.000001705 12 6 -0.000000069 -0.000001330 0.000001095 13 6 -0.000000016 0.000000329 -0.000000440 14 6 0.000000169 0.000000991 -0.000002809 15 6 0.000000030 -0.000001021 -0.000001428 16 6 0.000000046 -0.000000853 -0.000000828 17 6 0.000000069 0.000001836 -0.000000216 18 6 0.000000043 -0.000001071 -0.000000868 19 6 0.000000051 -0.000000598 -0.000001115 20 6 0.000000049 0.000002118 -0.000000495 21 6 -0.000000137 -0.000001871 0.000002905 22 6 0.000000054 -0.000002622 -0.000001284 23 6 0.000000096 0.000000910 -0.000000858 24 6 -0.000000035 -0.000000313 -0.000000513 25 6 -0.000000400 0.000000098 0.000004357 26 6 0.000000031 -0.000001048 -0.000000594 27 6 0.000000037 0.000001256 0.000000047 28 6 -0.000000005 -0.000000343 -0.000000123 29 6 -0.000000039 0.000001993 0.000000547 30 6 0.000000008 0.000001202 0.000000426 31 6 -0.000000023 0.000002044 0.000000879 32 1 0.000000135 -0.000001351 -0.000002231 33 1 -0.000000130 -0.000001317 0.000001432 34 1 -0.000000078 -0.000002443 0.000000540 35 1 0.000000193 0.000001927 -0.000002308 36 1 0.000000212 0.000001433 -0.000002997 37 1 0.000000270 0.000000648 -0.000003931 38 1 -0.000000050 0.000001487 0.000001537 39 1 0.000000045 0.000002760 0.000000075 40 1 0.000000075 -0.000001560 -0.000001406 41 1 0.000000073 0.000003295 -0.000000380 42 1 -0.000000228 -0.000002995 0.000002392 43 1 0.000000009 -0.000003564 -0.000001162 44 1 -0.000000312 0.000000962 0.000005163 45 1 0.000000034 -0.000002287 -0.000000951 46 1 0.000000039 0.000001869 0.000000126 47 1 -0.000000006 -0.000000957 -0.000000185 48 1 -0.000000009 0.000003226 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001475 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 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.55D-11 DEPred=-6.00D-11 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.40551214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77351 0.22649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.063287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571556 2.611221 2 9 0 -3.549526 -0.897131 1.751077 3 9 0 -6.947287 -0.978531 -1.464784 4 8 0 -0.786408 0.288445 -1.238357 5 7 0 -2.180531 2.002260 0.773490 6 7 0 1.563259 -1.046933 0.241369 7 7 0 -1.974245 2.736719 -0.338695 8 7 0 -3.798891 3.473442 0.762255 9 7 0 8.678230 0.816107 -1.719468 10 6 0 -1.504054 -0.188469 -0.127703 11 6 0 -0.870760 -1.550152 0.279586 12 6 0 -1.369840 0.828207 1.031404 13 6 0 -2.977506 -0.400396 -0.488770 14 6 0 -0.778382 -2.495457 -0.920790 15 6 0 0.492173 -1.365264 0.895447 16 6 0 -3.933658 -0.749688 0.462334 17 6 0 -3.426570 -0.254421 -1.801821 18 6 0 2.659915 -0.941218 1.072561 19 6 0 -5.271455 -0.949384 0.170831 20 6 0 -4.760801 -0.446789 -2.148060 21 6 0 -3.278495 2.444665 1.407123 22 6 0 2.403263 -1.186798 2.393782 23 6 0 -5.659414 -0.790784 -1.151154 24 6 0 3.963373 -0.574836 0.487431 25 6 0 -2.968141 3.607882 -0.299681 26 6 0 5.148924 -0.668168 1.227455 27 6 0 4.018640 -0.123105 -0.836920 28 6 0 6.363548 -0.309360 0.665068 29 6 0 5.229488 0.236639 -1.409425 30 6 0 6.405826 0.145855 -0.657934 31 6 0 7.664676 0.517213 -1.246625 32 1 0 -1.528606 -1.982809 1.041209 33 1 0 -0.322150 1.130799 1.103936 34 1 0 -1.694229 0.405383 1.982316 35 1 0 -0.109018 -2.071955 -1.670124 36 1 0 -1.764318 -2.646629 -1.366321 37 1 0 -0.385587 -3.463914 -0.603901 38 1 0 -1.010270 1.228979 -1.350737 39 1 0 -2.700455 0.008098 -2.562255 40 1 0 -5.980415 -1.215614 0.944453 41 1 0 -5.107668 -0.334445 -3.168014 42 1 0 -3.645463 1.993831 2.318735 43 1 0 3.080925 -1.154928 3.233786 44 1 0 -3.090151 4.364759 -1.060820 45 1 0 5.128723 -1.036457 2.247630 46 1 0 3.098640 -0.057521 -1.406021 47 1 0 7.280453 -0.384515 1.238713 48 1 0 5.271319 0.588758 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541209 4.239943 6.293880 0.000000 5 N 4.970443 3.352057 6.051194 2.988020 0.000000 6 N 2.561594 5.333125 8.680151 3.081194 4.857642 7 N 5.886841 4.478116 6.308907 2.866076 1.348681 8 N 7.036563 4.487968 5.890005 4.818891 2.187143 9 N 9.348776 12.825673 15.730301 9.491537 11.204217 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567238 2.871542 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168064 6.375922 2.801968 5.006602 15 C 1.746458 4.157714 7.814462 2.987079 4.300981 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246558 9.936692 4.327766 5.673043 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810723 3.370365 5.781536 4.225914 1.342661 22 C 1.716613 5.994387 10.117544 5.053987 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625243 11.091286 5.126794 6.668643 25 C 7.005979 4.983849 6.182739 4.081634 2.085677 26 C 4.704224 8.717203 12.396079 6.497961 7.813972 27 C 4.970671 8.035794 11.017146 4.839319 6.748356 28 C 6.078994 9.989691 13.496755 7.423091 8.851928 29 C 6.288890 9.399218 12.237383 6.018551 7.924071 30 C 6.759238 10.295639 13.424637 7.217025 8.900603 31 C 8.193567 11.693798 14.689939 8.454184 10.159445 32 H 2.793055 2.401401 6.053980 3.302403 4.046906 33 H 3.272981 3.866167 7.412155 2.532081 2.078995 34 H 3.201763 2.278627 6.433688 3.348215 2.061011 35 H 4.394182 4.992186 6.928179 2.493344 5.182821 36 H 4.823989 3.995732 5.445678 3.096342 5.134606 37 H 3.898097 4.705827 7.069240 3.826668 5.915918 38 H 5.159398 4.537556 6.335162 0.973319 2.545548 39 H 6.413110 4.488340 4.495939 2.344115 3.920994 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190556 2.588443 4.773348 5.437258 42 H 5.662989 2.947728 5.835409 4.871903 2.129291 43 H 2.453564 6.799101 11.075772 6.086021 6.610885 44 H 7.964194 5.983751 6.602381 4.685626 3.126261 45 H 4.431681 8.693560 12.633898 6.992585 8.051836 46 H 4.896165 7.407451 10.088229 3.904024 6.071458 47 H 6.783164 10.854204 14.494494 8.465401 9.768487 48 H 7.114330 9.875752 12.356788 6.181904 8.235070 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032621 2.254814 0.000000 9 N 7.611742 10.911943 12.996112 0.000000 10 C 3.206491 2.970239 4.412243 10.354796 0.000000 11 C 2.485787 4.469587 5.834673 10.038855 1.555997 12 C 3.569786 2.425880 3.601388 10.417829 1.547634 13 C 4.644314 3.297051 4.152873 11.783492 1.531777 14 C 2.988665 5.398573 6.898106 10.051461 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509380 4.078723 4.235911 12.894638 2.562437 17 C 5.449871 3.632754 4.539831 12.152325 2.550115 18 C 1.380113 6.082294 7.829539 6.863216 4.398398 19 C 6.835774 4.971777 4.698895 14.187456 3.855052 20 C 6.786993 4.601458 4.976285 13.505042 3.841220 21 C 6.082172 2.198692 1.321003 12.465595 3.526716 22 C 2.314747 6.482514 7.927574 7.765672 4.756225 23 C 7.360144 5.165640 5.030536 14.438598 4.321718 24 C 2.458449 6.848663 8.758814 5.388414 5.515472 25 C 6.518713 1.322224 1.354964 12.060173 4.072518 26 C 3.738024 8.048950 9.870802 4.831503 6.806517 27 C 2.836382 6.658940 8.752503 4.834542 5.568429 28 C 4.875071 8.933360 10.844086 3.508624 7.908367 29 C 4.220653 7.700041 9.833856 3.510803 6.867613 30 C 5.067736 8.777247 10.827097 2.596135 7.934678 31 C 6.472092 9.932740 12.007841 1.157675 9.263670 32 H 3.327948 4.937274 5.916306 10.937768 2.141638 33 H 3.006876 2.718379 4.206240 9.438087 2.157383 34 H 3.968796 3.301610 3.915500 11.020880 2.200229 35 H 2.738792 5.326830 7.091055 9.249814 2.805834 36 H 4.026966 5.484571 6.791582 11.007364 2.764862 37 H 3.217806 6.406404 7.851365 10.085428 3.493748 38 H 3.786506 2.055907 4.156772 9.704301 1.936180 39 H 5.210821 3.594019 4.926209 11.438428 2.719753 40 H 7.578244 5.772071 5.174889 15.036630 4.716180 41 H 7.525477 5.220674 5.626714 13.909459 4.717079 42 H 6.379065 3.225955 2.153002 13.021810 3.915753 43 H 3.357013 7.311790 8.652291 7.729782 5.766775 44 H 7.255090 2.101720 2.149503 12.309409 4.911038 45 H 4.091176 8.448555 10.111766 5.636387 7.096127 46 H 2.459721 5.889068 8.046431 5.656262 4.778707 47 H 5.841216 9.893420 11.741495 3.485127 8.892305 48 H 4.856241 7.842350 10.040244 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401305 5.874586 4.267435 2.215918 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643586 6.140054 21 C 4.798655 2.529242 3.432110 6.006209 5.384729 22 C 3.914215 4.489168 6.154690 4.777222 2.434979 23 C 5.055182 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541443 7.011362 5.306234 3.583362 25 C 5.598202 3.471735 4.012747 6.513952 6.175297 26 C 6.157348 6.691177 8.309993 6.564061 4.720328 27 C 5.214334 5.781984 7.010289 5.352243 4.120682 28 C 7.350059 7.825187 9.412487 7.635519 5.970013 29 C 6.577112 7.061071 8.283004 6.617977 5.506422 30 C 7.530211 7.986266 9.400740 7.658882 6.298234 31 C 8.913864 9.322478 10.708519 8.970373 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092921 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695899 3.756335 3.746035 39 H 3.721826 3.918864 2.131424 3.557606 4.902520 40 H 5.163578 5.044023 3.425809 5.672589 6.474503 41 H 5.596006 5.740926 3.423491 5.335045 6.995179 42 H 4.941348 2.862580 3.749743 6.234451 5.516276 43 H 4.949678 5.347207 7.150617 5.826816 3.494812 44 H 6.458216 4.454669 4.800691 7.240611 7.035140 45 H 6.334893 6.869315 8.579242 6.860135 4.840878 46 H 4.563480 5.166514 6.154548 4.605463 3.714918 47 H 8.289807 8.737347 10.402412 8.606066 6.867346 48 H 7.047262 7.494779 8.532623 6.957099 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394960 4.195749 6.844037 4.125515 4.816333 22 C 6.639136 7.242884 1.368139 7.993696 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743036 1.474997 9.247842 9.114462 25 C 4.527836 4.169408 7.365621 5.127895 4.803175 26 C 9.115116 9.104218 2.508727 10.477587 10.471186 27 C 8.082060 7.508623 2.482249 9.381053 8.882704 28 C 10.308610 10.096285 3.779179 11.663070 11.475353 29 C 9.404231 8.678851 3.761690 10.685208 10.040843 30 C 10.438482 9.906801 4.267105 11.757776 11.281190 31 C 11.791816 11.131909 5.705548 13.095937 12.495373 32 H 2.764047 3.830458 4.316203 3.979252 4.793524 33 H 4.121999 4.472101 3.631384 5.449172 5.724150 34 H 2.942716 4.213792 4.647532 4.232425 5.214410 35 H 4.574236 3.785093 4.058063 5.594644 4.950624 36 H 3.412975 2.945403 5.332018 4.188495 3.798595 37 H 4.592677 4.580768 4.295301 5.549304 5.534435 38 H 3.968444 2.870968 4.904324 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325083 4.699099 7.065780 3.989969 5.210841 43 H 7.553115 8.277424 2.212197 8.898663 9.537211 44 H 5.402691 4.690318 8.109745 5.874961 5.208085 45 H 9.241009 9.497508 2.735848 10.605865 10.838472 46 H 7.309108 6.540168 2.667728 8.563900 7.903984 47 H 11.246884 11.131133 4.656919 12.609911 12.508633 48 H 9.742283 8.761503 4.632127 10.968199 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762529 8.816471 0.000000 24 C 7.899865 2.538231 9.763689 0.000000 25 C 2.088677 7.687372 5.226492 8.133914 0.000000 26 C 8.985733 3.027862 11.067654 1.400670 9.300725 27 C 8.054648 3.765412 9.706145 1.400365 7.938766 28 C 10.055063 4.409332 12.168897 2.421337 10.166413 29 C 9.230065 4.947536 10.940314 2.420661 8.932969 30 C 10.165385 5.206673 12.111588 2.792280 9.999262 31 C 11.424116 6.621079 13.388477 4.230740 11.113313 32 H 4.774780 4.233519 4.826069 5.696569 5.926725 33 H 3.249330 3.803003 6.104449 4.653490 3.886818 34 H 2.645641 4.415177 5.193471 5.933293 4.133565 35 H 6.317823 4.859052 5.719932 4.845696 6.504863 36 H 5.992161 5.799846 4.319980 6.366723 6.458004 37 H 6.879276 4.684981 5.937875 5.333970 7.534748 38 H 3.772072 5.613343 5.072851 5.600869 3.255327 39 H 4.693288 7.213738 3.374145 7.351666 4.260204 40 H 4.572972 8.508081 2.162195 9.974887 5.821320 41 H 5.656961 9.384784 2.140186 9.782835 5.324176 42 H 1.081181 6.834407 4.883667 8.236875 3.149607 43 H 7.532330 1.079745 9.785388 2.942395 8.471183 44 H 3.132568 8.540004 5.760980 8.749222 1.080316 45 H 9.138160 2.733513 11.313530 2.160887 9.675633 46 H 7.405577 4.024590 8.792391 2.144887 7.173911 47 H 10.932704 5.075906 13.164979 3.406416 11.105835 48 H 9.555017 5.889511 11.091883 3.405840 9.031022 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076386 7.523522 8.388892 33 H 5.760571 4.917484 6.853117 6.159317 7.024240 34 H 6.967859 6.392516 8.195961 7.711695 8.523448 35 H 6.165430 4.640021 7.103096 5.822131 6.956033 36 H 7.644271 6.331748 8.697791 7.564946 8.663199 37 H 6.465359 5.532858 7.557270 6.772889 7.691335 38 H 6.941319 5.232789 7.797638 6.318446 7.526727 39 H 8.742538 6.938316 9.626658 8.016560 9.304287 40 H 11.146388 10.215085 12.380338 11.546068 12.563447 41 H 11.163744 9.421685 12.094708 10.501217 11.793716 42 H 9.253019 8.554417 10.402865 9.785277 10.644434 43 H 2.922143 4.302862 4.253106 5.302093 5.281333 44 H 9.922142 8.409873 10.686370 9.294046 10.398800 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348114 3.339764 0.000000 34 H 9.900892 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242460 4.689394 0.000000 36 H 9.946363 2.508468 4.738246 4.531342 1.778360 37 H 9.003844 2.491295 4.902256 4.834513 1.775070 38 H 8.704719 4.038027 2.551191 3.500765 3.436631 39 H 10.460689 4.280408 4.511957 4.671558 3.440649 40 H 13.928101 4.518467 6.127565 4.698530 6.484029 41 H 12.944104 5.765791 6.580098 6.222927 5.499920 42 H 11.950373 4.682608 3.642111 2.538436 6.704331 43 H 6.624267 5.171128 4.619710 5.177146 5.921572 44 H 11.423853 6.866481 4.775615 5.185165 7.119669 45 H 4.588547 6.831622 5.976373 6.978679 6.622308 46 H 4.604824 5.577372 4.406108 5.887844 3.796941 47 H 2.671638 8.955059 7.753316 9.040011 8.118686 48 H 2.672688 8.057877 6.640638 8.249655 6.050702 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058462 4.609624 2.411441 0.000000 40 H 5.016268 6.225299 5.995521 4.955059 0.000000 41 H 4.446379 6.218224 4.747153 2.505784 4.295408 42 H 6.217090 6.996826 4.581950 5.353526 4.200142 43 H 6.845622 5.663565 6.590808 8.268681 9.346262 44 H 7.142179 8.295274 3.773999 4.624572 6.596613 45 H 7.947785 6.665687 7.467776 9.247816 11.186746 46 H 5.509394 4.938295 4.305959 5.913602 9.449611 47 H 9.680457 8.464402 8.834292 10.687377 13.290144 48 H 7.817158 7.195428 6.406389 7.993921 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426375 7.483067 0.000000 44 H 5.531108 4.165461 9.326991 0.000000 45 H 11.601970 9.282997 2.275964 10.376361 0.000000 46 H 8.397905 7.972752 4.767853 7.614253 4.292868 47 H 13.148662 11.233816 4.712736 11.635845 2.464322 48 H 10.445782 10.201579 6.321604 9.276752 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186826871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 4.40D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000041 -0.000002977 -0.000001712 2 9 0.000000032 -0.000002355 -0.000000978 3 9 0.000000072 0.000001177 -0.000001160 4 8 0.000000006 0.000001340 0.000000379 5 7 -0.000000297 -0.000001172 0.000002376 6 7 0.000000015 -0.000000123 -0.000000989 7 7 -0.000000180 0.000000150 0.000003269 8 7 -0.000000245 -0.000001129 0.000004063 9 7 -0.000000106 0.000002612 0.000001277 10 6 0.000000044 0.000000038 -0.000000049 11 6 0.000000094 -0.000000386 -0.000001662 12 6 -0.000000020 -0.000001288 0.000001055 13 6 -0.000000019 0.000000328 -0.000000494 14 6 0.000000184 0.000000938 -0.000002832 15 6 0.000000234 -0.000001080 -0.000001476 16 6 0.000000053 -0.000000788 -0.000000754 17 6 0.000000029 0.000001825 -0.000000311 18 6 -0.000000069 -0.000001054 -0.000001003 19 6 0.000000008 -0.000000630 -0.000001119 20 6 0.000000061 0.000002143 -0.000000493 21 6 -0.000000111 -0.000001954 0.000002838 22 6 0.000000100 -0.000002718 -0.000001171 23 6 0.000000124 0.000000904 -0.000000877 24 6 0.000000046 -0.000000280 -0.000000436 25 6 -0.000000344 0.000000166 0.000004396 26 6 0.000000076 -0.000001043 -0.000000566 27 6 -0.000000015 0.000001247 -0.000000029 28 6 -0.000000147 -0.000000387 0.000000097 29 6 -0.000000089 0.000001957 0.000000486 30 6 -0.000000032 0.000001242 0.000000382 31 6 0.000000189 0.000002043 0.000000748 32 1 0.000000123 -0.000001337 -0.000002185 33 1 -0.000000083 -0.000001360 0.000001458 34 1 -0.000000098 -0.000002466 0.000000556 35 1 0.000000188 0.000001927 -0.000002290 36 1 0.000000232 0.000001442 -0.000002981 37 1 0.000000253 0.000000666 -0.000003926 38 1 -0.000000094 0.000001491 0.000001562 39 1 0.000000067 0.000002796 0.000000112 40 1 0.000000077 -0.000001568 -0.000001380 41 1 0.000000077 0.000003303 -0.000000366 42 1 -0.000000235 -0.000002950 0.000002353 43 1 0.000000033 -0.000003568 -0.000001158 44 1 -0.000000312 0.000001010 0.000005158 45 1 0.000000034 -0.000002239 -0.000000974 46 1 0.000000054 0.000001815 0.000000101 47 1 0.000000037 -0.000000906 -0.000000147 48 1 -0.000000005 0.000003196 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001475 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 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -2.27D-12 DEPred=-5.06D-12 R= 4.49D-01 Trust test= 4.49D-01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.33964367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30684 0.69316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 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3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.798179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571561 2.611220 2 9 0 -3.549526 -0.897136 1.751075 3 9 0 -6.947288 -0.978528 -1.464784 4 8 0 -0.786408 0.288444 -1.238357 5 7 0 -2.180529 2.002258 0.773490 6 7 0 1.563258 -1.046934 0.241369 7 7 0 -1.974241 2.736719 -0.338693 8 7 0 -3.798886 3.473444 0.762256 9 7 0 8.678228 0.816110 -1.719469 10 6 0 -1.504054 -0.188470 -0.127703 11 6 0 -0.870760 -1.550153 0.279585 12 6 0 -1.369840 0.828205 1.031404 13 6 0 -2.977506 -0.400397 -0.488770 14 6 0 -0.778383 -2.495459 -0.920791 15 6 0 0.492173 -1.365267 0.895446 16 6 0 -3.933658 -0.749690 0.462333 17 6 0 -3.426571 -0.254418 -1.801821 18 6 0 2.659915 -0.941219 1.072561 19 6 0 -5.271455 -0.949385 0.170831 20 6 0 -4.760802 -0.446784 -2.148060 21 6 0 -3.278493 2.444665 1.407123 22 6 0 2.403263 -1.186803 2.393782 23 6 0 -5.659414 -0.790782 -1.151154 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968135 3.607885 -0.299678 26 6 0 5.148921 -0.668156 1.227458 27 6 0 4.018640 -0.123116 -0.836924 28 6 0 6.363546 -0.309347 0.665071 29 6 0 5.229487 0.236629 -1.409429 30 6 0 6.405824 0.145856 -0.657934 31 6 0 7.664674 0.517216 -1.246626 32 1 0 -1.528607 -1.982811 1.041208 33 1 0 -0.322149 1.130795 1.103939 34 1 0 -1.694231 0.405380 1.982316 35 1 0 -0.109018 -2.071956 -1.670124 36 1 0 -1.764318 -2.646629 -1.366322 37 1 0 -0.385588 -3.463916 -0.603902 38 1 0 -1.010269 1.228979 -1.350736 39 1 0 -2.700455 0.008103 -2.562254 40 1 0 -5.980414 -1.215616 0.944452 41 1 0 -5.107669 -0.334438 -3.168014 42 1 0 -3.645463 1.993831 2.318734 43 1 0 3.080925 -1.154934 3.233786 44 1 0 -3.090142 4.364763 -1.060816 45 1 0 5.128720 -1.036437 2.247636 46 1 0 3.098641 -0.057539 -1.406027 47 1 0 7.280450 -0.384494 1.238720 48 1 0 5.271319 0.588740 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970445 3.352060 6.051194 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081193 4.857640 7 N 5.886841 4.478120 6.308910 2.866076 1.348681 8 N 7.036565 4.487974 5.890008 4.818891 2.187143 9 N 9.348776 12.825672 15.730300 9.491535 11.204214 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567239 2.871543 6.372061 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168062 6.375923 2.801968 5.006602 15 C 1.746457 4.157713 7.814463 2.987079 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277727 17 C 6.213514 3.612655 3.610177 2.753661 3.643821 18 C 2.536445 6.246557 9.936692 4.327765 5.673041 19 C 6.521849 2.337722 2.341901 4.861448 4.316158 20 C 7.363721 4.107707 2.351667 4.142936 4.603376 21 C 5.810725 3.370370 5.781536 4.225913 1.342661 22 C 1.716613 5.994387 10.117545 5.053987 5.814345 23 C 7.468293 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625241 11.091285 5.126793 6.668640 25 C 7.005980 4.983855 6.182743 4.081634 2.085677 26 C 4.704224 8.717201 12.396079 6.497958 7.813965 27 C 4.970672 8.035793 11.017146 4.839320 6.748359 28 C 6.078994 9.989689 13.496754 7.423088 8.851920 29 C 6.288890 9.399217 12.237382 6.018551 7.924073 30 C 6.759238 10.295638 13.424636 7.217024 8.900599 31 C 8.193567 11.693796 14.689937 8.454182 10.159441 32 H 2.793054 2.401399 6.053981 3.302403 4.046906 33 H 3.272980 3.866167 7.412155 2.532082 2.078995 34 H 3.201765 2.278627 6.433686 3.348216 2.061011 35 H 4.394181 4.992185 6.928181 2.493345 5.182821 36 H 4.823988 3.995730 5.445680 3.096342 5.134606 37 H 3.898096 4.705824 7.069241 3.826668 5.915917 38 H 5.159398 4.537557 6.335163 0.973319 2.545547 39 H 6.413112 4.488340 4.495939 2.344115 3.920991 40 H 6.937543 2.580948 2.606813 5.831342 4.982276 41 H 8.317337 5.190557 2.588443 4.773348 5.437256 42 H 5.662992 2.947733 5.835407 4.871902 2.129291 43 H 2.453563 6.799101 11.075772 6.086022 6.610887 44 H 7.964195 5.983757 6.602388 4.685626 3.126261 45 H 4.431681 8.693556 12.633898 6.992581 8.051826 46 H 4.896166 7.407452 10.088229 3.904027 6.071466 47 H 6.783164 10.854201 14.494493 8.465397 9.768477 48 H 7.114330 9.875753 12.356787 6.181905 8.235075 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911937 12.996106 0.000000 10 C 3.206490 2.970240 4.412244 10.354794 0.000000 11 C 2.485787 4.469588 5.834675 10.038854 1.555997 12 C 3.569785 2.425880 3.601389 10.417827 1.547634 13 C 4.644313 3.297053 4.152876 11.783490 1.531777 14 C 2.988666 5.398574 6.898108 10.051461 2.545149 15 C 1.294749 4.942932 6.468698 8.866098 2.533102 16 C 5.509379 4.078726 4.235915 12.894636 2.562437 17 C 5.449871 3.632755 4.539831 12.152324 2.550115 18 C 1.380113 6.082291 7.829537 6.863216 4.398397 19 C 6.835773 4.971781 4.698900 14.187455 3.855052 20 C 6.786993 4.601459 4.976285 13.505040 3.841220 21 C 6.082171 2.198692 1.321003 12.465591 3.526716 22 C 2.314747 6.482513 7.927574 7.765673 4.756225 23 C 7.360144 5.165642 5.030539 14.438596 4.321718 24 C 2.458449 6.848658 8.758810 5.388414 5.515471 25 C 6.518710 1.322225 1.354964 12.060165 4.072520 26 C 3.738024 8.048940 9.870792 4.831504 6.806515 27 C 2.836381 6.658942 8.752505 4.834542 5.568430 28 C 4.875071 8.933350 10.844076 3.508624 7.908364 29 C 4.220653 7.700040 9.833856 3.510803 6.867613 30 C 5.067735 8.777242 10.827091 2.596135 7.934677 31 C 6.472091 9.932734 12.007835 1.157675 9.263668 32 H 3.327948 4.937274 5.916308 10.937768 2.141638 33 H 3.006874 2.718379 4.206239 9.438085 2.157383 34 H 3.968796 3.301610 3.915500 11.020881 2.200229 35 H 2.738792 5.326830 7.091056 9.249814 2.805835 36 H 4.026967 5.484572 6.791584 11.007364 2.764862 37 H 3.217808 6.406405 7.851367 10.085429 3.493748 38 H 3.786504 2.055907 4.156772 9.704298 1.936180 39 H 5.210821 3.594017 4.926207 11.438427 2.719753 40 H 7.578243 5.772075 5.174896 15.036628 4.716180 41 H 7.525477 5.220674 5.626713 13.909458 4.717079 42 H 6.379065 3.225955 2.153002 13.021808 3.915754 43 H 3.357013 7.311790 8.652292 7.729783 5.766775 44 H 7.255087 2.101720 2.149503 12.309399 4.911040 45 H 4.091178 8.448541 10.111752 5.636387 7.096124 46 H 2.459719 5.889076 8.046439 5.656262 4.778709 47 H 5.841217 9.893406 11.741481 3.485127 8.892302 48 H 4.856240 7.842354 10.040248 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862188 4.489376 17 C 3.541659 3.664611 1.395375 3.579298 4.885262 18 C 3.669506 4.401304 5.874585 4.267435 2.215918 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798656 2.529242 3.432110 6.006210 5.384730 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541442 7.011361 5.306234 3.583362 25 C 5.598204 3.471735 4.012750 6.513954 6.175296 26 C 6.157349 6.691172 8.309991 6.564065 4.720329 27 C 5.214332 5.781987 7.010289 5.352240 4.120681 28 C 7.350060 7.825182 9.412485 7.635521 5.970013 29 C 6.577111 7.061073 8.283004 6.617974 5.506421 30 C 7.530211 7.986264 9.400739 7.658882 6.298234 31 C 8.913864 9.322477 10.708517 8.970373 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016096 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442233 2.695899 3.756336 3.746035 39 H 3.721828 3.918863 2.131424 3.557610 4.902521 40 H 5.163577 5.044023 3.425809 5.672588 6.474502 41 H 5.596008 5.740925 3.423491 5.335048 6.995180 42 H 4.941349 2.862580 3.749743 6.234452 5.516277 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458218 4.454669 4.800695 7.240614 7.035140 45 H 6.334895 6.869308 8.579240 6.860141 4.840880 46 H 4.563478 5.166521 6.154549 4.605456 3.714917 47 H 8.289808 8.737341 10.402409 8.606070 6.867347 48 H 7.047260 7.494783 8.532623 6.957094 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394963 4.195747 6.844036 4.125517 4.816331 22 C 6.639136 7.242885 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527842 4.169410 7.365618 5.127901 4.803177 26 C 9.115114 9.104217 2.508727 10.477586 10.471186 27 C 8.082060 7.508623 2.482249 9.381053 8.882704 28 C 10.308608 10.096284 3.779179 11.663069 11.475352 29 C 9.404230 8.678850 3.761690 10.685207 10.040842 30 C 10.438481 9.906800 4.267105 11.757775 11.281189 31 C 11.791814 11.131908 5.705548 13.095936 12.495372 32 H 2.764046 3.830459 4.316203 3.979251 4.793526 33 H 4.121999 4.472101 3.631382 5.449171 5.724149 34 H 2.942714 4.213790 4.647533 4.232423 5.214407 35 H 4.574236 3.785095 4.058063 5.594644 4.950626 36 H 3.412974 2.945406 5.332018 4.188494 3.798597 37 H 4.592676 4.580771 4.295302 5.549304 5.534437 38 H 3.968444 2.870968 4.904322 5.021767 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325084 4.699096 7.065780 3.989970 5.210837 43 H 7.553115 8.277425 2.212197 8.898663 9.537212 44 H 5.402697 4.690321 8.109741 5.874968 5.208089 45 H 9.241007 9.497508 2.735848 10.605864 10.838472 46 H 7.309109 6.540169 2.667728 8.563900 7.903984 47 H 11.246881 11.131131 4.656919 12.609909 12.508632 48 H 9.742283 8.761503 4.632127 10.968198 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762529 8.816471 0.000000 24 C 7.899863 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226496 8.133909 0.000000 26 C 8.985725 3.027862 11.067653 1.400670 9.300714 27 C 8.054651 3.765413 9.706145 1.400365 7.938767 28 C 10.055055 4.409332 12.168895 2.421337 10.166401 29 C 9.230066 4.947537 10.940313 2.420662 8.932968 30 C 10.165382 5.206673 12.111587 2.792281 9.999255 31 C 11.424113 6.621079 13.388476 4.230740 11.113306 32 H 4.774781 4.233519 4.826070 5.696569 5.926727 33 H 3.249330 3.803002 6.104449 4.653488 3.886818 34 H 2.645641 4.415179 5.193469 5.933294 4.133565 35 H 6.317824 4.859052 5.719933 4.845696 6.504865 36 H 5.992162 5.799845 4.319981 6.366723 6.458006 37 H 6.879277 4.684981 5.937876 5.333971 7.534750 38 H 3.772071 5.613342 5.072851 5.600867 3.255327 39 H 4.693285 7.213739 3.374146 7.351666 4.260203 40 H 4.572975 8.508080 2.162195 9.974886 5.821327 41 H 5.656958 9.384785 2.140186 9.782835 5.324177 42 H 1.081181 6.834409 4.883665 8.236874 3.149607 43 H 7.532331 1.079745 9.785389 2.942395 8.471183 44 H 3.132568 8.540002 5.760987 8.749215 1.080316 45 H 9.138149 2.733511 11.313530 2.160887 9.675618 46 H 7.405585 4.024591 8.792391 2.144887 7.173919 47 H 10.932693 5.075906 13.164978 3.406416 11.105820 48 H 9.555022 5.889512 11.091882 3.405840 9.031026 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523521 8.388891 33 H 5.760564 4.917488 6.853111 6.159320 7.024239 34 H 6.967856 6.392520 8.195958 7.711698 8.523448 35 H 6.165433 4.640017 7.103098 5.822127 6.956032 36 H 7.644275 6.331744 8.697794 7.564943 8.663199 37 H 6.465365 5.532854 7.557275 6.772886 7.691337 38 H 6.941313 5.232789 7.797632 6.318446 7.526723 39 H 8.742538 6.938316 9.626657 8.016559 9.304286 40 H 11.146386 10.215084 12.380336 11.546067 12.563445 41 H 11.163744 9.421685 12.094707 10.501216 11.793715 42 H 9.253013 8.554421 10.402860 9.785280 10.644432 43 H 2.922142 4.302864 4.253105 5.302095 5.281334 44 H 9.922129 8.409873 10.686356 9.294044 10.398792 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348112 3.339763 0.000000 34 H 9.900892 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242460 4.689394 0.000000 36 H 9.946363 2.508469 4.738246 4.531341 1.778360 37 H 9.003845 2.491295 4.902256 4.834513 1.775070 38 H 8.704716 4.038027 2.551191 3.500765 3.436631 39 H 10.460687 4.280410 4.511956 4.671556 3.440653 40 H 13.928100 4.518467 6.127564 4.698528 6.484028 41 H 12.944103 5.765793 6.580098 6.222925 5.499923 42 H 11.950372 4.682609 3.642111 2.538437 6.704331 43 H 6.624268 5.171128 4.619710 5.177149 5.921571 44 H 11.423844 6.866484 4.775615 5.185165 7.119671 45 H 4.588547 6.831624 5.976363 6.978674 6.622314 46 H 4.604824 5.577370 4.406118 5.887851 3.796933 47 H 2.671638 8.955060 7.753308 9.040007 8.118690 48 H 2.672689 8.057875 6.640644 8.249660 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058465 4.609628 2.411441 0.000000 40 H 5.016267 6.225297 5.995522 4.955059 0.000000 41 H 4.446382 6.218227 4.747153 2.505785 4.295408 42 H 6.217090 6.996827 4.581949 5.353522 4.200143 43 H 6.845621 5.663564 6.590808 8.268682 9.346262 44 H 7.142182 8.295276 3.773999 4.624571 6.596621 45 H 7.947791 6.665697 7.467769 9.247816 11.186745 46 H 5.509387 4.938285 4.305964 5.913602 9.449611 47 H 9.680461 8.464410 8.834285 10.687376 13.290142 48 H 7.817153 7.195422 6.406391 7.993920 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137042 0.000000 43 H 10.426377 7.483070 0.000000 44 H 5.531111 4.165461 9.326990 0.000000 45 H 11.601971 9.282988 2.275960 10.376344 0.000000 46 H 8.397905 7.972760 4.767856 7.614261 4.292868 47 H 13.148661 11.233807 4.712735 11.635827 2.464322 48 H 10.445781 10.201585 6.321606 9.276755 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186373952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2663 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000026 -0.000002986 -0.000001696 2 9 0.000000022 -0.000002315 -0.000000979 3 9 0.000000089 0.000001168 -0.000001155 4 8 -0.000000001 0.000001353 0.000000432 5 7 -0.000000218 -0.000001058 0.000002421 6 7 0.000000023 -0.000000206 -0.000001058 7 7 -0.000000184 0.000000190 0.000003249 8 7 -0.000000241 -0.000001185 0.000004104 9 7 -0.000000056 0.000002602 0.000001258 10 6 0.000000023 0.000000018 -0.000000103 11 6 0.000000105 -0.000000410 -0.000001699 12 6 -0.000000080 -0.000001316 0.000001057 13 6 0.000000019 0.000000341 -0.000000424 14 6 0.000000193 0.000000977 -0.000002815 15 6 0.000000140 -0.000001022 -0.000001471 16 6 0.000000047 -0.000000843 -0.000000797 17 6 0.000000036 0.000001825 -0.000000272 18 6 -0.000000007 -0.000001078 -0.000000954 19 6 0.000000030 -0.000000608 -0.000001099 20 6 0.000000070 0.000002125 -0.000000491 21 6 -0.000000185 -0.000001912 0.000002902 22 6 0.000000052 -0.000002652 -0.000001165 23 6 0.000000087 0.000000913 -0.000000903 24 6 0.000000056 -0.000000294 -0.000000444 25 6 -0.000000323 0.000000103 0.000004298 26 6 0.000000053 -0.000001094 -0.000000559 27 6 0.000000008 0.000001284 0.000000021 28 6 -0.000000039 -0.000000369 -0.000000103 29 6 0.000000023 0.000002027 0.000000525 30 6 0.000000015 0.000001232 0.000000388 31 6 -0.000000028 0.000002004 0.000000863 32 1 0.000000115 -0.000001348 -0.000002207 33 1 -0.000000096 -0.000001331 0.000001438 34 1 -0.000000081 -0.000002465 0.000000571 35 1 0.000000177 0.000001920 -0.000002288 36 1 0.000000218 0.000001442 -0.000002988 37 1 0.000000257 0.000000665 -0.000003923 38 1 -0.000000080 0.000001487 0.000001542 39 1 0.000000050 0.000002764 0.000000091 40 1 0.000000067 -0.000001558 -0.000001398 41 1 0.000000081 0.000003287 -0.000000362 42 1 -0.000000201 -0.000002968 0.000002366 43 1 0.000000017 -0.000003560 -0.000001160 44 1 -0.000000315 0.000000989 0.000005141 45 1 0.000000029 -0.000002280 -0.000001002 46 1 0.000000016 0.000001867 0.000000120 47 1 0.000000005 -0.000000954 -0.000000185 48 1 -0.000000014 0.000003227 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001475 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 0.000000036 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.50D-11 DEPred=-8.80D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.94485474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59967 0.40033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 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1.92664 A55 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 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3.13130 0.00000 -0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D30 -0.90952 0.00000 0.00000 0.00000 0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 0.00000 0.00000 1.23911 D32 -2.99363 0.00000 0.00000 0.00000 0.00000 -2.99363 D33 -2.97548 0.00000 0.00000 0.00000 0.00000 -2.97548 D34 -0.82686 -0.00000 0.00000 0.00000 0.00000 -0.82686 D35 1.22359 0.00000 0.00000 0.00000 0.00000 1.22359 D36 1.18433 -0.00000 -0.00000 0.00000 0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 0.00000 0.00000 -2.95023 D38 -0.89978 0.00000 0.00000 0.00000 0.00000 -0.89978 D39 1.29236 0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 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-3.13642 0.00000 0.00000 -0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 -0.00000 0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 -0.00000 0.00000 0.00602 D86 -3.12532 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00000 0.00000 -2.95274 D90 0.18921 0.00000 0.00000 0.00000 0.00000 0.18922 D91 0.19862 0.00000 0.00000 0.00000 0.00001 0.19863 D92 -2.94261 0.00000 0.00000 0.00000 0.00001 -2.94261 D93 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.326121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571560 2.611220 2 9 0 -3.549526 -0.897132 1.751076 3 9 0 -6.947288 -0.978530 -1.464784 4 8 0 -0.786408 0.288443 -1.238358 5 7 0 -2.180529 2.002259 0.773489 6 7 0 1.563258 -1.046934 0.241369 7 7 0 -1.974242 2.736718 -0.338695 8 7 0 -3.798885 3.473445 0.762257 9 7 0 8.678228 0.816111 -1.719467 10 6 0 -1.504054 -0.188470 -0.127704 11 6 0 -0.870760 -1.550154 0.279585 12 6 0 -1.369839 0.828205 1.031403 13 6 0 -2.977506 -0.400397 -0.488770 14 6 0 -0.778383 -2.495459 -0.920791 15 6 0 0.492173 -1.365266 0.895446 16 6 0 -3.933658 -0.749688 0.462333 17 6 0 -3.426571 -0.254421 -1.801821 18 6 0 2.659914 -0.941219 1.072561 19 6 0 -5.271456 -0.949383 0.170831 20 6 0 -4.760802 -0.446788 -2.148060 21 6 0 -3.278491 2.444667 1.407124 22 6 0 2.403262 -1.186802 2.393782 23 6 0 -5.659414 -0.790783 -1.151154 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968136 3.607884 -0.299679 26 6 0 5.148922 -0.668161 1.227456 27 6 0 4.018639 -0.123110 -0.836922 28 6 0 6.363546 -0.309352 0.665070 29 6 0 5.229487 0.236636 -1.409427 30 6 0 6.405824 0.145857 -0.657933 31 6 0 7.664674 0.517217 -1.246625 32 1 0 -1.528607 -1.982810 1.041208 33 1 0 -0.322148 1.130796 1.103936 34 1 0 -1.694229 0.405381 1.982315 35 1 0 -0.109018 -2.071957 -1.670124 36 1 0 -1.764318 -2.646630 -1.366322 37 1 0 -0.385588 -3.463916 -0.603901 38 1 0 -1.010270 1.228978 -1.350738 39 1 0 -2.700455 0.008099 -2.562255 40 1 0 -5.980415 -1.215613 0.944453 41 1 0 -5.107669 -0.334443 -3.168014 42 1 0 -3.645459 1.993834 2.318736 43 1 0 3.080925 -1.154933 3.233786 44 1 0 -3.090145 4.364762 -1.060818 45 1 0 5.128721 -1.036447 2.247633 46 1 0 3.098640 -0.057529 -1.406024 47 1 0 7.280450 -0.384503 1.238717 48 1 0 5.271318 0.588751 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970444 3.352058 6.051195 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081193 4.857639 7 N 5.886842 4.478117 6.308908 2.866076 1.348681 8 N 7.036564 4.487971 5.890011 4.818892 2.187143 9 N 9.348776 12.825672 15.730300 9.491536 11.204213 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871542 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168064 6.375923 2.801968 5.006602 15 C 1.746458 4.157714 7.814462 2.987079 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246557 9.936692 4.327765 5.673041 19 C 6.521849 2.337722 2.341901 4.861448 4.316158 20 C 7.363720 4.107707 2.351667 4.142936 4.603378 21 C 5.810723 3.370368 5.781539 4.225914 1.342661 22 C 1.716613 5.994387 10.117544 5.053987 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625242 11.091285 5.126793 6.668640 25 C 7.005980 4.983852 6.182743 4.081635 2.085677 26 C 4.704224 8.717201 12.396079 6.497959 7.813966 27 C 4.970671 8.035793 11.017146 4.839319 6.748355 28 C 6.078994 9.989689 13.496754 7.423089 8.851921 29 C 6.288890 9.399217 12.237382 6.018550 7.924069 30 C 6.759238 10.295638 13.424636 7.217024 8.900598 31 C 8.193567 11.693796 14.689938 8.454182 10.159440 32 H 2.793054 2.401401 6.053980 3.302403 4.046906 33 H 3.272981 3.866167 7.412155 2.532081 2.078995 34 H 3.201764 2.278627 6.433687 3.348215 2.061011 35 H 4.394181 4.992186 6.928180 2.493344 5.182821 36 H 4.823988 3.995733 5.445679 3.096342 5.134607 37 H 3.898096 4.705827 7.069241 3.826668 5.915918 38 H 5.159399 4.537556 6.335162 0.973319 2.545547 39 H 6.413111 4.488340 4.495939 2.344115 3.920993 40 H 6.937543 2.580948 2.606813 5.831342 4.982275 41 H 8.317336 5.190557 2.588443 4.773348 5.437258 42 H 5.662990 2.947732 5.835413 4.871904 2.129291 43 H 2.453564 6.799101 11.075772 6.086022 6.610886 44 H 7.964195 5.983754 6.602387 4.685627 3.126261 45 H 4.431681 8.693558 12.633898 6.992583 8.051829 46 H 4.896166 7.407451 10.088229 3.904025 6.071460 47 H 6.783164 10.854202 14.494493 8.465398 9.768480 48 H 7.114330 9.875752 12.356787 6.181903 8.235070 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911938 12.996105 0.000000 10 C 3.206489 2.970239 4.412245 10.354794 0.000000 11 C 2.485786 4.469587 5.834675 10.038855 1.555997 12 C 3.569784 2.425880 3.601389 10.417825 1.547634 13 C 4.644313 3.297052 4.152877 11.783490 1.531777 14 C 2.988666 5.398573 6.898109 10.051462 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078724 4.235915 12.894637 2.562437 17 C 5.449870 3.632755 4.539835 12.152324 2.550115 18 C 1.380113 6.082291 7.829536 6.863216 4.398397 19 C 6.835773 4.971778 4.698900 14.187455 3.855052 20 C 6.786993 4.601459 4.976289 13.505041 3.841220 21 C 6.082170 2.198692 1.321003 12.465589 3.526717 22 C 2.314747 6.482514 7.927573 7.765673 4.756225 23 C 7.360144 5.165641 5.030542 14.438597 4.321718 24 C 2.458449 6.848659 8.758809 5.388414 5.515470 25 C 6.518711 1.322224 1.354964 12.060166 4.072520 26 C 3.738024 8.048944 9.870793 4.831504 6.806515 27 C 2.836381 6.658939 8.752500 4.834542 5.568429 28 C 4.875071 8.933353 10.844077 3.508624 7.908365 29 C 4.220653 7.700038 9.833852 3.510803 6.867612 30 C 5.067736 8.777242 10.827090 2.596135 7.934676 31 C 6.472092 9.932735 12.007834 1.157675 9.263668 32 H 3.327948 4.937274 5.916308 10.937768 2.141638 33 H 3.006873 2.718379 4.206239 9.438083 2.157383 34 H 3.968795 3.301610 3.915500 11.020878 2.200229 35 H 2.738792 5.326830 7.091057 9.249814 2.805834 36 H 4.026967 5.484571 6.791585 11.007364 2.764862 37 H 3.217808 6.406405 7.851367 10.085430 3.493748 38 H 3.786505 2.055907 4.156773 9.704299 1.936180 39 H 5.210820 3.594018 4.926211 11.438427 2.719753 40 H 7.578244 5.772072 5.174895 15.036628 4.716180 41 H 7.525477 5.220674 5.626719 13.909458 4.717079 42 H 6.379063 3.225955 2.153002 13.021804 3.915755 43 H 3.357013 7.311791 8.652290 7.729782 5.766775 44 H 7.255087 2.101720 2.149503 12.309401 4.911040 45 H 4.091177 8.448547 10.111756 5.636387 7.096125 46 H 2.459720 5.889070 8.046433 5.656262 4.778707 47 H 5.841217 9.893411 11.741484 3.485127 8.892303 48 H 4.856241 7.842349 10.040242 3.488462 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140055 21 C 4.798656 2.529242 3.432112 6.006211 5.384729 22 C 3.914215 4.489167 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541441 7.011361 5.306235 3.583362 25 C 5.598204 3.471736 4.012750 6.513954 6.175296 26 C 6.157349 6.691173 8.309991 6.564063 4.720328 27 C 5.214333 5.781983 7.010288 5.352242 4.120682 28 C 7.350060 7.825182 9.412486 7.635520 5.970013 29 C 6.577111 7.061070 8.283003 6.617976 5.506421 30 C 7.530211 7.986263 9.400739 7.658882 6.298234 31 C 8.913864 9.322475 10.708518 8.970373 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016095 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756335 3.746035 39 H 3.721826 3.918864 2.131424 3.557607 4.902520 40 H 5.163578 5.044023 3.425809 5.672590 6.474503 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941350 2.862580 3.749746 6.234453 5.516276 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035140 45 H 6.334894 6.869310 8.579240 6.860138 4.840879 46 H 4.563479 5.166515 6.154548 4.605460 3.714918 47 H 8.289808 8.737342 10.402410 8.606068 6.867347 48 H 7.047261 7.494779 8.532622 6.957098 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394963 4.195751 6.844035 4.125518 4.816335 22 C 6.639136 7.242884 1.368139 7.993696 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527839 4.169411 7.365618 5.127899 4.803178 26 C 9.115114 9.104217 2.508727 10.477586 10.471186 27 C 8.082060 7.508623 2.482249 9.381053 8.882704 28 C 10.308608 10.096284 3.779179 11.663069 11.475352 29 C 9.404230 8.678850 3.761690 10.685207 10.040842 30 C 10.438481 9.906800 4.267105 11.757775 11.281189 31 C 11.791814 11.131908 5.705548 13.095936 12.495372 32 H 2.764047 3.830458 4.316203 3.979252 4.793525 33 H 4.121999 4.472101 3.631381 5.449172 5.724150 34 H 2.942715 4.213791 4.647531 4.232424 5.214409 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412975 2.945405 5.332018 4.188496 3.798596 37 H 4.592678 4.580769 4.295301 5.549305 5.534436 38 H 3.968444 2.870968 4.904323 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325087 4.699101 7.065778 3.989973 5.210843 43 H 7.553115 8.277424 2.212197 8.898663 9.537212 44 H 5.402694 4.690322 8.109742 5.874965 5.208090 45 H 9.241008 9.497508 2.735848 10.605864 10.838471 46 H 7.309108 6.540168 2.667728 8.563900 7.903984 47 H 11.246882 11.131132 4.656919 12.609909 12.508633 48 H 9.742283 8.761502 4.632127 10.968198 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762532 8.816471 0.000000 24 C 7.899861 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226496 8.133910 0.000000 26 C 8.985726 3.027862 11.067653 1.400670 9.300717 27 C 8.054646 3.765412 9.706145 1.400365 7.938764 28 C 10.055056 4.409332 12.168896 2.421337 10.166404 29 C 9.230062 4.947536 10.940313 2.420662 8.932966 30 C 10.165380 5.206673 12.111587 2.792281 9.999255 31 C 11.424111 6.621079 13.388476 4.230740 11.113306 32 H 4.774782 4.233519 4.826070 5.696569 5.926727 33 H 3.249329 3.803002 6.104449 4.653487 3.886818 34 H 2.645641 4.415177 5.193470 5.933291 4.133565 35 H 6.317824 4.859052 5.719933 4.845697 6.504865 36 H 5.992163 5.799845 4.319981 6.366724 6.458007 37 H 6.879278 4.684980 5.937876 5.333971 7.534750 38 H 3.772073 5.613343 5.072851 5.600867 3.255328 39 H 4.693289 7.213739 3.374146 7.351666 4.260206 40 H 4.572976 8.508080 2.162195 9.974886 5.821324 41 H 5.656963 9.384785 2.140186 9.782834 5.324180 42 H 1.081181 6.834406 4.883671 8.236871 3.149607 43 H 7.532329 1.079745 9.785388 2.942395 8.471183 44 H 3.132568 8.540003 5.760985 8.749217 1.080316 45 H 9.138152 2.733512 11.313530 2.160887 9.675624 46 H 7.405578 4.024591 8.792391 2.144887 7.173913 47 H 10.932695 5.075906 13.164978 3.406416 11.105825 48 H 9.555016 5.889512 11.091882 3.405840 9.031021 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144737 8.076387 7.523522 8.388892 33 H 5.760565 4.917483 6.853112 6.159316 7.024237 34 H 6.967856 6.392516 8.195957 7.711694 8.523445 35 H 6.165431 4.640020 7.103097 5.822130 6.956033 36 H 7.644273 6.331747 8.697793 7.564945 8.663200 37 H 6.465363 5.532857 7.557273 6.772889 7.691337 38 H 6.941315 5.232788 7.797634 6.318445 7.526724 39 H 8.742538 6.938315 9.626657 8.016559 9.304286 40 H 11.146386 10.215084 12.380337 11.546067 12.563445 41 H 11.163744 9.421685 12.094707 10.501217 11.793715 42 H 9.253013 8.554416 10.402858 9.785275 10.644429 43 H 2.922142 4.302863 4.253106 5.302094 5.281334 44 H 9.922133 8.409871 10.686361 9.294042 10.398793 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348110 3.339763 0.000000 34 H 9.900890 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242459 4.689394 0.000000 36 H 9.946364 2.508469 4.738246 4.531341 1.778360 37 H 9.003845 2.491295 4.902256 4.834513 1.775070 38 H 8.704716 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280408 4.511957 4.671557 3.440651 40 H 13.928100 4.518467 6.127565 4.698529 6.484030 41 H 12.944103 5.765791 6.580098 6.222926 5.499922 42 H 11.950368 4.682610 3.642110 2.538436 6.704333 43 H 6.624267 5.171128 4.619710 5.177147 5.921571 44 H 11.423846 6.866483 4.775615 5.185165 7.119671 45 H 4.588547 6.831623 5.976366 6.978675 6.622311 46 H 4.604824 5.577371 4.406110 5.887845 3.796938 47 H 2.671638 8.955059 7.753309 9.040007 8.118688 48 H 2.672689 8.057876 6.640638 8.249655 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792832 0.000000 39 H 3.058463 4.609626 2.411441 0.000000 40 H 5.016269 6.225299 5.995521 4.955059 0.000000 41 H 4.446380 6.218225 4.747153 2.505785 4.295408 42 H 6.217093 6.996828 4.581950 5.353527 4.200146 43 H 6.845621 5.663564 6.590809 8.268681 9.346262 44 H 7.142182 8.295276 3.774000 4.624574 6.596618 45 H 7.947789 6.665692 7.467772 9.247816 11.186745 46 H 5.509390 4.938291 4.305960 5.913602 9.449610 47 H 9.680459 8.464406 8.834288 10.687376 13.290142 48 H 7.817156 7.195427 6.406388 7.993920 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137048 0.000000 43 H 10.426376 7.483067 0.000000 44 H 5.531113 4.165461 9.326991 0.000000 45 H 11.601970 9.282989 2.275962 10.376350 0.000000 46 H 8.397904 7.972754 4.767855 7.614255 4.292868 47 H 13.148661 11.233807 4.712736 11.635834 2.464322 48 H 10.445781 10.201579 6.321605 9.276750 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186384187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2528 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2253 2118. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000003005 -0.000001731 2 9 0.000000029 -0.000002339 -0.000000981 3 9 0.000000087 0.000001171 -0.000001153 4 8 -0.000000015 0.000001369 0.000000410 5 7 -0.000000245 -0.000001160 0.000002355 6 7 0.000000046 -0.000000197 -0.000001033 7 7 -0.000000125 0.000000234 0.000003277 8 7 -0.000000283 -0.000001188 0.000004063 9 7 -0.000000042 0.000002608 0.000001243 10 6 0.000000023 0.000000024 -0.000000091 11 6 0.000000096 -0.000000405 -0.000001680 12 6 -0.000000044 -0.000001311 0.000001066 13 6 0.000000025 0.000000339 -0.000000446 14 6 0.000000178 0.000000966 -0.000002812 15 6 0.000000121 -0.000001024 -0.000001436 16 6 0.000000046 -0.000000839 -0.000000789 17 6 0.000000032 0.000001826 -0.000000279 18 6 -0.000000005 -0.000001058 -0.000000937 19 6 0.000000031 -0.000000621 -0.000001104 20 6 0.000000062 0.000002138 -0.000000484 21 6 -0.000000159 -0.000001869 0.000002897 22 6 0.000000063 -0.000002661 -0.000001183 23 6 0.000000100 0.000000920 -0.000000901 24 6 0.000000032 -0.000000296 -0.000000461 25 6 -0.000000322 0.000000101 0.000004354 26 6 0.000000106 -0.000001039 -0.000000554 27 6 0.000000032 0.000001264 -0.000000032 28 6 -0.000000044 -0.000000301 -0.000000166 29 6 0.000000099 0.000001969 0.000000566 30 6 0.000000060 0.000001241 0.000000360 31 6 -0.000000175 0.000001965 0.000000941 32 1 0.000000116 -0.000001336 -0.000002210 33 1 -0.000000110 -0.000001326 0.000001446 34 1 -0.000000093 -0.000002462 0.000000565 35 1 0.000000183 0.000001926 -0.000002293 36 1 0.000000218 0.000001441 -0.000002992 37 1 0.000000255 0.000000660 -0.000003923 38 1 -0.000000079 0.000001490 0.000001544 39 1 0.000000051 0.000002777 0.000000096 40 1 0.000000071 -0.000001566 -0.000001395 41 1 0.000000077 0.000003301 -0.000000363 42 1 -0.000000226 -0.000002982 0.000002366 43 1 0.000000030 -0.000003563 -0.000001162 44 1 -0.000000311 0.000000984 0.000005155 45 1 0.000000018 -0.000002256 -0.000000963 46 1 0.000000025 0.000001830 0.000000112 47 1 -0.000000024 -0.000000920 -0.000000171 48 1 -0.000000024 0.000003183 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001474 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 0.000000030 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.09D-11 DEPred=-3.33D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.93623092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-1.111176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571578 2.611213 2 9 0 -3.549524 -0.897148 1.751071 3 9 0 -6.947290 -0.978522 -1.464784 4 8 0 -0.786410 0.288444 -1.238359 5 7 0 -2.180528 2.002254 0.773493 6 7 0 1.563256 -1.046933 0.241367 7 7 0 -1.974239 2.736717 -0.338688 8 7 0 -3.798870 3.473456 0.762276 9 7 0 8.678225 0.816113 -1.719469 10 6 0 -1.504054 -0.188472 -0.127706 11 6 0 -0.870761 -1.550157 0.279579 12 6 0 -1.369840 0.828199 1.031404 13 6 0 -2.977507 -0.400397 -0.488773 14 6 0 -0.778384 -2.495459 -0.920800 15 6 0 0.492172 -1.365273 0.895441 16 6 0 -3.933657 -0.749694 0.462330 17 6 0 -3.426574 -0.254411 -1.801822 18 6 0 2.659913 -0.941222 1.072560 19 6 0 -5.271456 -0.949388 0.170829 20 6 0 -4.760805 -0.446774 -2.148060 21 6 0 -3.278482 2.444670 1.407136 22 6 0 2.403261 -1.186818 2.393778 23 6 0 -5.659416 -0.790777 -1.151154 24 6 0 3.963370 -0.574835 0.487431 25 6 0 -2.968125 3.607892 -0.299663 26 6 0 5.148914 -0.668110 1.227473 27 6 0 4.018644 -0.123158 -0.836939 28 6 0 6.363537 -0.309300 0.665087 29 6 0 5.229491 0.236587 -1.409444 30 6 0 6.405822 0.145859 -0.657934 31 6 0 7.664671 0.517220 -1.246625 32 1 0 -1.528608 -1.982816 1.041200 33 1 0 -0.322149 1.130788 1.103942 34 1 0 -1.694233 0.405371 1.982314 35 1 0 -0.109017 -2.071954 -1.670132 36 1 0 -1.764319 -2.646627 -1.366333 37 1 0 -0.385590 -3.463917 -0.603914 38 1 0 -1.010269 1.228980 -1.350734 39 1 0 -2.700459 0.008115 -2.562255 40 1 0 -5.980413 -1.215624 0.944450 41 1 0 -5.107674 -0.334422 -3.168013 42 1 0 -3.645451 1.993836 2.318747 43 1 0 3.080924 -1.154959 3.233783 44 1 0 -3.090131 4.364775 -1.060798 45 1 0 5.128709 -1.036353 2.247665 46 1 0 3.098650 -0.057615 -1.406053 47 1 0 7.280436 -0.384411 1.238748 48 1 0 5.271327 0.588664 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541213 4.239944 6.293879 0.000000 5 N 4.970449 3.352065 6.051192 2.988019 0.000000 6 N 2.561594 5.333120 8.680152 3.081193 4.857635 7 N 5.886845 4.478124 6.308909 2.866075 1.348681 8 N 7.036568 4.487991 5.890030 4.818896 2.187143 9 N 9.348778 12.825668 15.730299 9.491534 11.204210 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125297 6.347738 2.385729 3.818254 12 C 3.567243 2.871544 6.372060 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828643 14 C 3.955742 4.168059 6.375925 2.801968 5.006601 15 C 1.746457 4.157709 7.814463 2.987081 4.300980 16 C 5.213298 1.352832 3.584427 3.724949 3.277728 17 C 6.213516 3.612655 3.610177 2.753660 3.643818 18 C 2.536445 6.246553 9.936692 4.327767 5.673038 19 C 6.521847 2.337722 2.341901 4.861448 4.316158 20 C 7.363722 4.107708 2.351667 4.142936 4.603373 21 C 5.810727 3.370386 5.781550 4.225917 1.342661 22 C 1.716613 5.994383 10.117544 5.053991 5.814347 23 C 7.468292 3.589690 1.338743 4.991845 4.858801 24 C 3.983087 7.625237 11.091285 5.126793 6.668635 25 C 7.005984 4.983866 6.182755 4.081638 2.085677 26 C 4.704224 8.717191 12.396078 6.497953 7.813940 27 C 4.970674 8.035796 11.017148 4.839328 6.748377 28 C 6.078994 9.989680 13.496753 7.423082 8.851897 29 C 6.288892 9.399219 12.237384 6.018557 7.924088 30 C 6.759240 10.295634 13.424636 7.217023 8.900595 31 C 8.193569 11.693793 14.689937 8.454181 10.159436 32 H 2.793052 2.401394 6.053981 3.302404 4.046906 33 H 3.272983 3.866167 7.412154 2.532085 2.078995 34 H 3.201770 2.278625 6.433681 3.348216 2.061010 35 H 4.394179 4.992183 6.928184 2.493345 5.182820 36 H 4.823986 3.995728 5.445683 3.096341 5.134606 37 H 3.898092 4.705820 7.069243 3.826669 5.915917 38 H 5.159401 4.537558 6.335163 0.973319 2.545545 39 H 6.413115 4.488340 4.495939 2.344113 3.920986 40 H 6.937539 2.580947 2.606814 5.831342 4.982277 41 H 8.317338 5.190557 2.588443 4.773348 5.437252 42 H 5.662995 2.947753 5.835423 4.871908 2.129291 43 H 2.453563 6.799098 11.075772 6.086028 6.610892 44 H 7.964198 5.983768 6.602401 4.685630 3.126261 45 H 4.431681 8.693544 12.633897 6.992573 8.051786 46 H 4.896169 7.407460 10.088232 3.904045 6.071508 47 H 6.783163 10.854189 14.494490 8.465388 9.768443 48 H 7.114333 9.875758 12.356788 6.181915 8.235104 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611741 10.911933 12.996094 0.000000 10 C 3.206488 2.970239 4.412252 10.354792 0.000000 11 C 2.485787 4.469587 5.834681 10.038853 1.555997 12 C 3.569780 2.425880 3.601389 10.417824 1.547634 13 C 4.644313 3.297053 4.152890 11.783489 1.531778 14 C 2.988668 5.398573 6.898118 10.051459 2.545149 15 C 1.294749 4.942932 6.468699 8.866097 2.533102 16 C 5.509377 4.078728 4.235934 12.894634 2.562437 17 C 5.449873 3.632751 4.539845 12.152323 2.550116 18 C 1.380113 6.082288 7.829530 6.863216 4.398397 19 C 6.835772 4.971782 4.698921 14.187453 3.855052 20 C 6.786995 4.601456 4.976302 13.505040 3.841220 21 C 6.082166 2.198692 1.321003 12.465581 3.526722 22 C 2.314747 6.482516 7.927571 7.765675 4.756227 23 C 7.360144 5.165641 5.030560 14.438595 4.321718 24 C 2.458449 6.848653 8.758800 5.388414 5.515469 25 C 6.518706 1.322225 1.354963 12.060156 4.072524 26 C 3.738028 8.048914 9.870755 4.831503 6.806508 27 C 2.836376 6.658962 8.752522 4.834541 5.568435 28 C 4.875073 8.933325 10.844041 3.508624 7.908358 29 C 4.220649 7.700058 9.833870 3.510802 6.867617 30 C 5.067735 8.777237 10.827079 2.596134 7.934675 31 C 6.472091 9.932729 12.007822 1.157675 9.263666 32 H 3.327947 4.937274 5.916316 10.937767 2.141638 33 H 3.006868 2.718381 4.206236 9.438083 2.157384 34 H 3.968794 3.301610 3.915499 11.020880 2.200228 35 H 2.738794 5.326830 7.091065 9.249811 2.805835 36 H 4.026968 5.484571 6.791597 11.007361 2.764861 37 H 3.217812 6.406405 7.851376 10.085429 3.493748 38 H 3.786502 2.055905 4.156775 9.704296 1.936180 39 H 5.210824 3.594011 4.926215 11.438427 2.719753 40 H 7.578241 5.772077 5.174919 15.036625 4.716179 41 H 7.525480 5.220670 5.626728 13.909459 4.717080 42 H 6.379061 3.225955 2.153001 13.021798 3.915761 43 H 3.357013 7.311796 8.652291 7.729787 5.766778 44 H 7.255083 2.101720 2.149503 12.309389 4.911044 45 H 4.091185 8.448500 10.111697 5.636386 7.096114 46 H 2.459711 5.889123 8.046484 5.656261 4.778722 47 H 5.841220 9.893369 11.741431 3.485128 8.892292 48 H 4.856235 7.842388 10.040281 3.488462 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171036 3.063781 1.393136 3.862188 4.489375 17 C 3.541661 3.664610 1.395375 3.579302 4.885264 18 C 3.669506 4.401301 5.874585 4.267437 2.215918 19 C 4.442844 4.372986 2.449217 4.875416 5.823867 20 C 4.716283 4.820082 2.436296 4.643593 6.140057 21 C 4.798661 2.529243 3.432122 6.006218 5.384730 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055183 5.077904 2.789943 5.175276 6.508504 24 C 4.935917 5.541438 7.011360 5.306236 3.583362 25 C 5.598207 3.471736 4.012759 6.513960 6.175297 26 C 6.157353 6.691153 8.309987 6.564079 4.720331 27 C 5.214328 5.782001 7.010293 5.352225 4.120679 28 C 7.350062 7.825165 9.412481 7.635533 5.970015 29 C 6.577107 7.061085 8.283007 6.617961 5.506419 30 C 7.530210 7.986261 9.400738 7.658882 6.298234 31 C 8.913863 9.322474 10.708516 8.970372 7.718612 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178205 2.633801 34 H 2.720570 1.090066 2.898676 4.204957 3.016096 35 H 2.157289 4.159189 3.523911 1.090369 2.728184 36 H 2.170188 4.240185 2.699535 1.092437 3.442272 37 H 2.162968 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442233 2.695899 3.756336 3.746035 39 H 3.721831 3.918860 2.131423 3.557616 4.902524 40 H 5.163575 5.044022 3.425809 5.672587 6.474500 41 H 5.596010 5.740923 3.423491 5.335054 6.995183 42 H 4.941356 2.862581 3.749756 6.234462 5.516279 43 H 4.949678 5.347212 7.150620 5.826813 3.494812 44 H 6.458222 4.454670 4.800704 7.240620 7.035141 45 H 6.334903 6.869278 8.579234 6.860167 4.840885 46 H 4.563470 5.166553 6.154558 4.605425 3.714912 47 H 8.289812 8.737316 10.402402 8.606088 6.867349 48 H 7.047253 7.494805 8.532628 6.957072 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766025 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394978 4.195757 6.844030 4.125533 4.816342 22 C 6.639134 7.242887 1.368139 7.993695 8.514682 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247839 9.114463 25 C 4.527852 4.169417 7.365613 5.127913 4.803186 26 C 9.115108 9.104216 2.508728 10.477581 10.471186 27 C 8.082063 7.508627 2.482250 9.381055 8.882707 28 C 10.308602 10.096282 3.779179 11.663064 11.475351 29 C 9.404232 8.678854 3.761690 10.685209 10.040845 30 C 10.438479 9.906801 4.267106 11.757773 11.281190 31 C 11.791812 11.131907 5.705548 13.095934 12.495372 32 H 2.764044 3.830461 4.316202 3.979250 4.793527 33 H 4.121998 4.472101 3.631378 5.449171 5.724149 34 H 2.942711 4.213786 4.647532 4.232419 5.214403 35 H 4.574236 3.785101 4.058064 5.594646 4.950632 36 H 3.412974 2.945410 5.332019 4.188496 3.798602 37 H 4.592675 4.580775 4.295304 5.549303 5.534442 38 H 3.968445 2.870968 4.904322 5.021768 4.184543 39 H 3.353083 1.083707 6.545739 3.872542 2.150235 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325103 4.699107 7.065774 3.989989 5.210850 43 H 7.553114 8.277428 2.212197 8.898662 9.537215 44 H 5.402708 4.690329 8.109736 5.874981 5.208099 45 H 9.240999 9.497506 2.735850 10.605858 10.838472 46 H 7.309116 6.540176 2.667729 8.563906 7.903990 47 H 11.246873 11.131128 4.656919 12.609902 12.508631 48 H 9.742288 8.761507 4.632128 10.968202 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762542 8.816471 0.000000 24 C 7.899854 2.538232 9.763688 0.000000 25 C 2.088677 7.687370 5.226507 8.133901 0.000000 26 C 8.985693 3.027860 11.067651 1.400670 9.300680 27 C 8.054667 3.765417 9.706147 1.400365 7.938787 28 C 10.055025 4.409331 12.168893 2.421337 10.166369 29 C 9.230079 4.947541 10.940315 2.420662 8.932985 30 C 10.165372 5.206676 12.111586 2.792281 9.999246 31 C 11.424102 6.621081 13.388475 4.230741 11.113296 32 H 4.774788 4.233518 4.826070 5.696568 5.926731 33 H 3.249326 3.803003 6.104448 4.653483 3.886817 34 H 2.645640 4.415182 5.193464 5.933292 4.133565 35 H 6.317830 4.859051 5.719937 4.845697 6.504870 36 H 5.992172 5.799845 4.319984 6.366724 6.458014 37 H 6.879284 4.684979 5.937878 5.333974 7.534756 38 H 3.772073 5.613345 5.072851 5.600865 3.255330 39 H 4.693290 7.213743 3.374146 7.351668 4.260206 40 H 4.572992 8.508077 2.162196 9.974883 5.821340 41 H 5.656967 9.384788 2.140186 9.782838 5.324185 42 H 1.081181 6.834407 4.883681 8.236865 3.149606 43 H 7.532331 1.079745 9.785389 2.942397 8.471185 44 H 3.132567 8.540002 5.760999 8.749207 1.080316 45 H 9.138100 2.733505 11.313528 2.160888 9.675568 46 H 7.405625 4.024598 8.792396 2.144887 7.173967 47 H 10.932649 5.075903 13.164974 3.406415 11.105773 48 H 9.555050 5.889517 11.091885 3.405840 9.031061 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144732 8.076390 7.523517 8.388891 33 H 5.760540 4.917507 6.853090 6.159335 7.024236 34 H 6.967841 6.392534 8.195945 7.711710 8.523447 35 H 6.165446 4.640000 7.103109 5.822113 6.956031 36 H 7.644288 6.331730 8.697804 7.564930 8.663198 37 H 6.465389 5.532834 7.557294 6.772869 7.691338 38 H 6.941299 5.232803 7.797619 6.318457 7.526721 39 H 8.742538 6.938320 9.626656 8.016563 9.304287 40 H 11.146380 10.215085 12.380330 11.546068 12.563443 41 H 11.163747 9.421689 12.094709 10.501220 11.793717 42 H 9.252983 8.554436 10.402830 9.785292 10.644423 43 H 2.922137 4.302872 4.253103 5.302103 5.281338 44 H 9.922095 8.409894 10.686323 9.294062 10.398782 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348109 3.339761 0.000000 34 H 9.900891 2.572268 1.783362 0.000000 35 H 8.204475 3.061781 4.242459 4.689393 0.000000 36 H 9.946361 2.508470 4.738245 4.531340 1.778360 37 H 9.003846 2.491295 4.902255 4.834513 1.775070 38 H 8.704713 4.038027 2.551193 3.500764 3.436632 39 H 10.460688 4.280412 4.511956 4.671553 3.440660 40 H 13.928097 4.518464 6.127563 4.698523 6.484029 41 H 12.944104 5.765795 6.580098 6.222920 5.499931 42 H 11.950362 4.682618 3.642107 2.538437 6.704340 43 H 6.624272 5.171126 4.619715 5.177154 5.921569 44 H 11.423833 6.866488 4.775614 5.185165 7.119677 45 H 4.588546 6.831633 5.976324 6.978647 6.622338 46 H 4.604824 5.577362 4.406160 5.887879 3.796897 47 H 2.671639 8.955064 7.753277 9.039986 8.118707 48 H 2.672689 8.057868 6.640671 8.249680 6.050671 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058471 4.609634 2.411438 0.000000 40 H 5.016268 6.225295 5.995522 4.955059 0.000000 41 H 4.446388 6.218233 4.747153 2.505786 4.295409 42 H 6.217103 6.996836 4.581952 5.353529 4.200163 43 H 6.845620 5.663561 6.590813 8.268686 9.346259 44 H 7.142190 8.295282 3.774002 4.624575 6.596635 45 H 7.947816 6.665738 7.467748 9.247816 11.186737 46 H 5.509358 4.938244 4.305997 5.913610 9.449616 47 H 9.680478 8.464438 8.834265 10.687374 13.290134 48 H 7.817129 7.195391 6.406411 7.993925 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426380 7.483069 0.000000 44 H 5.531120 4.165460 9.326993 0.000000 45 H 11.601974 9.282940 2.275944 10.376291 0.000000 46 H 8.397909 7.972797 4.767867 7.614312 4.292869 47 H 13.148662 11.233765 4.712729 11.635778 2.464320 48 H 10.445784 10.201611 6.321616 9.276794 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182032280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3299 2880. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000263 -0.000003088 -0.000001588 2 9 0.000000002 -0.000002287 -0.000001016 3 9 0.000000133 0.000001192 -0.000001133 4 8 0.000000023 0.000001383 0.000000590 5 7 0.000000137 -0.000000761 0.000002619 6 7 0.000000157 -0.000000247 -0.000001250 7 7 -0.000000377 0.000000277 0.000003258 8 7 -0.000000333 -0.000001236 0.000004225 9 7 0.000000067 0.000002757 0.000001217 10 6 -0.000000053 -0.000000026 -0.000000300 11 6 0.000000108 -0.000000443 -0.000001776 12 6 -0.000000220 -0.000001383 0.000001054 13 6 0.000000105 0.000000326 -0.000000191 14 6 0.000000234 0.000001123 -0.000002748 15 6 -0.000000192 -0.000000952 -0.000001480 16 6 0.000000002 -0.000000922 -0.000000984 17 6 0.000000063 0.000001831 -0.000000102 18 6 0.000000242 -0.000001137 -0.000000836 19 6 0.000000163 -0.000000571 -0.000000998 20 6 0.000000084 0.000002128 -0.000000470 21 6 -0.000000495 -0.000001991 0.000002966 22 6 -0.000000114 -0.000002470 -0.000001302 23 6 -0.000000040 0.000000869 -0.000000987 24 6 -0.000000028 -0.000000307 -0.000000541 25 6 -0.000000050 0.000000103 0.000003989 26 6 -0.000000233 -0.000001156 -0.000000528 27 6 0.000000015 0.000001160 0.000000356 28 6 0.000000264 -0.000000262 -0.000000217 29 6 -0.000000074 0.000002103 0.000000362 30 6 -0.000000115 0.000001236 0.000000599 31 6 0.000000054 0.000001792 0.000000822 32 1 0.000000108 -0.000001389 -0.000002268 33 1 -0.000000161 -0.000001328 0.000001389 34 1 -0.000000018 -0.000002437 0.000000577 35 1 0.000000148 0.000001886 -0.000002288 36 1 0.000000194 0.000001446 -0.000003004 37 1 0.000000273 0.000000633 -0.000003906 38 1 -0.000000042 0.000001432 0.000001498 39 1 -0.000000005 0.000002722 0.000000027 40 1 0.000000028 -0.000001548 -0.000001467 41 1 0.000000076 0.000003284 -0.000000350 42 1 -0.000000109 -0.000003057 0.000002408 43 1 -0.000000039 -0.000003554 -0.000001164 44 1 -0.000000283 0.000000987 0.000005129 45 1 0.000000021 -0.000002264 -0.000001042 46 1 -0.000000013 0.000001865 0.000000130 47 1 -0.000000013 -0.000000928 -0.000000246 48 1 0.000000042 0.000003207 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001478 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 0.000000061 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.05D-11 DEPred=-1.11D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.07080931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33518 0.66482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.115401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571561 2.611219 2 9 0 -3.549526 -0.897140 1.751073 3 9 0 -6.947287 -0.978529 -1.464789 4 8 0 -0.786408 0.288447 -1.238355 5 7 0 -2.180532 2.002257 0.773493 6 7 0 1.563258 -1.046932 0.241369 7 7 0 -1.974244 2.736719 -0.338689 8 7 0 -3.798887 3.473446 0.762265 9 7 0 8.678229 0.816103 -1.719472 10 6 0 -1.504054 -0.188469 -0.127703 11 6 0 -0.870760 -1.550153 0.279584 12 6 0 -1.369842 0.828204 1.031406 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778382 -2.495457 -0.920793 15 6 0 0.492173 -1.365266 0.895446 16 6 0 -3.933658 -0.749692 0.462331 17 6 0 -3.426570 -0.254415 -1.801821 18 6 0 2.659915 -0.941218 1.072561 19 6 0 -5.271455 -0.949387 0.170827 20 6 0 -4.760801 -0.446782 -2.148062 21 6 0 -3.278494 2.444665 1.407129 22 6 0 2.403263 -1.186803 2.393781 23 6 0 -5.659413 -0.790782 -1.151157 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968137 3.607886 -0.299671 26 6 0 5.148920 -0.668142 1.227462 27 6 0 4.018642 -0.123129 -0.836929 28 6 0 6.363544 -0.309336 0.665075 29 6 0 5.229490 0.236614 -1.409435 30 6 0 6.405825 0.145854 -0.657936 31 6 0 7.664675 0.517211 -1.246628 32 1 0 -1.528606 -1.982811 1.041207 33 1 0 -0.322152 1.130795 1.103942 34 1 0 -1.694234 0.405378 1.982317 35 1 0 -0.109017 -2.071952 -1.670126 36 1 0 -1.764317 -2.646627 -1.366324 37 1 0 -0.385587 -3.463914 -0.603905 38 1 0 -1.010270 1.228982 -1.350733 39 1 0 -2.700454 0.008108 -2.562254 40 1 0 -5.980414 -1.215621 0.944448 41 1 0 -5.107668 -0.334433 -3.168016 42 1 0 -3.645463 1.993831 2.318740 43 1 0 3.080926 -1.154936 3.233785 44 1 0 -3.090145 4.364766 -1.060808 45 1 0 5.128717 -1.036411 2.247644 46 1 0 3.098645 -0.057563 -1.406036 47 1 0 7.280447 -0.384472 1.238726 48 1 0 5.271323 0.588713 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541209 4.239943 6.293880 0.000000 5 N 4.970445 3.352061 6.051193 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081193 4.857641 7 N 5.886841 4.478120 6.308908 2.866076 1.348681 8 N 7.036564 4.487978 5.890014 4.818893 2.187143 9 N 9.348777 12.825673 15.730299 9.491536 11.204220 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125299 6.347737 2.385729 3.818254 12 C 3.567238 2.871543 6.372061 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168060 6.375922 2.801968 5.006601 15 C 1.746457 4.157713 7.814463 2.987079 4.300981 16 C 5.213300 1.352832 3.584427 3.724949 3.277727 17 C 6.213514 3.612655 3.610177 2.753661 3.643820 18 C 2.536445 6.246558 9.936692 4.327765 5.673043 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603375 21 C 5.810724 3.370374 5.781540 4.225915 1.342661 22 C 1.716613 5.994388 10.117545 5.053986 5.814346 23 C 7.468293 3.589690 1.338742 4.991845 4.858802 24 C 3.983086 7.625243 11.091285 5.126793 6.668643 25 C 7.005980 4.983857 6.182745 4.081636 2.085677 26 C 4.704224 8.717200 12.396079 6.497956 7.813962 27 C 4.970672 8.035796 11.017146 4.839323 6.748370 28 C 6.078994 9.989689 13.496754 7.423086 8.851919 29 C 6.288891 9.399220 12.237382 6.018554 7.924084 30 C 6.759239 10.295639 13.424635 7.217024 8.900604 31 C 8.193568 11.693798 14.689937 8.454183 10.159447 32 H 2.793054 2.401397 6.053982 3.302404 4.046905 33 H 3.272979 3.866167 7.412155 2.532083 2.078995 34 H 3.201766 2.278626 6.433685 3.348216 2.061011 35 H 4.394181 4.992183 6.928179 2.493345 5.182821 36 H 4.823988 3.995728 5.445679 3.096343 5.134606 37 H 3.898096 4.705822 7.069241 3.826669 5.915917 38 H 5.159397 4.537557 6.335162 0.973319 2.545547 39 H 6.413112 4.488340 4.495939 2.344114 3.920990 40 H 6.937543 2.580948 2.606813 5.831342 4.982275 41 H 8.317337 5.190557 2.588443 4.773348 5.437255 42 H 5.662992 2.947739 5.835413 4.871905 2.129291 43 H 2.453563 6.799102 11.075773 6.086022 6.610888 44 H 7.964194 5.983759 6.602389 4.685628 3.126261 45 H 4.431681 8.693555 12.633898 6.992578 8.051817 46 H 4.896167 7.407456 10.088229 3.904033 6.071484 47 H 6.783164 10.854200 14.494492 8.465395 9.768472 48 H 7.114331 9.875757 12.356786 6.181909 8.235090 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611742 10.911944 12.996111 0.000000 10 C 3.206490 2.970239 4.412247 10.354796 0.000000 11 C 2.485786 4.469587 5.834677 10.038854 1.555997 12 C 3.569786 2.425880 3.601389 10.417831 1.547634 13 C 4.644314 3.297052 4.152880 11.783491 1.531778 14 C 2.988665 5.398573 6.898111 10.051458 2.545149 15 C 1.294749 4.942933 6.468699 8.866097 2.533102 16 C 5.509379 4.078725 4.235920 12.894637 2.562437 17 C 5.449871 3.632753 4.539835 12.152323 2.550115 18 C 1.380113 6.082292 7.829538 6.863216 4.398398 19 C 6.835773 4.971779 4.698905 14.187455 3.855052 20 C 6.786993 4.601457 4.976290 13.505039 3.841220 21 C 6.082172 2.198692 1.321003 12.465596 3.526718 22 C 2.314747 6.482514 7.927574 7.765674 4.756226 23 C 7.360144 5.165640 5.030545 14.438596 4.321718 24 C 2.458449 6.848661 8.758812 5.388414 5.515471 25 C 6.518712 1.322225 1.354964 12.060172 4.072521 26 C 3.738025 8.048937 9.870786 4.831503 6.806514 27 C 2.836379 6.658954 8.752516 4.834542 5.568433 28 C 4.875072 8.933348 10.844072 3.508624 7.908364 29 C 4.220652 7.700053 9.833867 3.510802 6.867616 30 C 5.067735 8.777247 10.827095 2.596134 7.934678 31 C 6.472091 9.932740 12.007840 1.157675 9.263669 32 H 3.327947 4.937274 5.916310 10.937767 2.141638 33 H 3.006876 2.718380 4.206238 9.438091 2.157383 34 H 3.968798 3.301610 3.915499 11.020886 2.200229 35 H 2.738792 5.326830 7.091058 9.249811 2.805834 36 H 4.026966 5.484571 6.791587 11.007361 2.764862 37 H 3.217807 6.406405 7.851369 10.085425 3.493748 38 H 3.786505 2.055907 4.156773 9.704301 1.936180 39 H 5.210821 3.594014 4.926210 11.438426 2.719753 40 H 7.578243 5.772074 5.174901 15.036629 4.716179 41 H 7.525477 5.220671 5.626718 13.909456 4.717079 42 H 6.379066 3.225955 2.153001 13.021812 3.915756 43 H 3.357013 7.311792 8.652292 7.729784 5.766776 44 H 7.255088 2.101720 2.149503 12.309406 4.911041 45 H 4.091180 8.448532 10.111740 5.636387 7.096122 46 H 2.459717 5.889095 8.046458 5.656262 4.778714 47 H 5.841218 9.893401 11.741473 3.485127 8.892300 48 H 4.856238 7.842372 10.040266 3.488462 7.199241 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862187 4.489376 17 C 3.541660 3.664611 1.395375 3.579298 4.885262 18 C 3.669506 4.401305 5.874586 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875415 5.823868 20 C 4.716281 4.820084 2.436296 4.643589 6.140056 21 C 4.798657 2.529242 3.432114 6.006212 5.384731 22 C 3.914215 4.489169 6.154691 4.777221 2.434979 23 C 5.055182 5.077905 2.789943 5.175273 6.508504 24 C 4.935917 5.541444 7.011361 5.306234 3.583362 25 C 5.598205 3.471736 4.012752 6.513955 6.175297 26 C 6.157350 6.691170 8.309990 6.564068 4.720329 27 C 5.214331 5.781995 7.010291 5.352234 4.120681 28 C 7.350060 7.825181 9.412485 7.635523 5.970013 29 C 6.577109 7.061081 8.283006 6.617968 5.506420 30 C 7.530210 7.986268 9.400739 7.658880 6.298234 31 C 8.913863 9.322481 10.708518 8.970370 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178206 2.633803 34 H 2.720571 1.090066 2.898678 4.204958 3.016097 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746035 39 H 3.721828 3.918862 2.131424 3.557611 4.902521 40 H 5.163577 5.044022 3.425809 5.672587 6.474503 41 H 5.596008 5.740924 3.423491 5.335049 6.995181 42 H 4.941351 2.862580 3.749748 6.234455 5.516279 43 H 4.949678 5.347209 7.150618 5.826815 3.494812 44 H 6.458219 4.454669 4.800697 7.240615 7.035140 45 H 6.334897 6.869301 8.579239 6.860148 4.840881 46 H 4.563476 5.166535 6.154552 4.605445 3.714916 47 H 8.289809 8.737337 10.402408 8.606074 6.867347 48 H 7.047258 7.494795 8.532625 6.957086 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195751 6.844037 4.125522 4.816335 22 C 6.639136 7.242885 1.368139 7.993697 8.514680 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743035 1.474997 9.247841 9.114462 25 C 4.527843 4.169411 7.365619 5.127903 4.803178 26 C 9.115114 9.104217 2.508727 10.477585 10.471185 27 C 8.082062 7.508624 2.482250 9.381054 8.882704 28 C 10.308608 10.096283 3.779179 11.663068 11.475351 29 C 9.404232 8.678851 3.761690 10.685208 10.040842 30 C 10.438482 9.906800 4.267105 11.757775 11.281189 31 C 11.791815 11.131907 5.705548 13.095936 12.495371 32 H 2.764046 3.830460 4.316203 3.979252 4.793527 33 H 4.121999 4.472101 3.631383 5.449171 5.724149 34 H 2.942714 4.213789 4.647535 4.232422 5.214407 35 H 4.574235 3.785095 4.058063 5.594643 4.950626 36 H 3.412972 2.945407 5.332018 4.188493 3.798598 37 H 4.592675 4.580771 4.295301 5.549303 5.534438 38 H 3.968444 2.870967 4.904322 5.021767 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837989 2.167713 8.870514 3.398951 1.083164 42 H 3.325090 4.699101 7.065781 3.989976 5.210843 43 H 7.553116 8.277425 2.212197 8.898664 9.537213 44 H 5.402699 4.690322 8.109742 5.874970 5.208090 45 H 9.241006 9.497507 2.735849 10.605863 10.838471 46 H 7.309112 6.540170 2.667728 8.563902 7.903985 47 H 11.246880 11.131130 4.656919 12.609908 12.508631 48 H 9.742286 8.761503 4.632127 10.968200 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762533 8.816472 0.000000 24 C 7.899864 2.538232 9.763688 0.000000 25 C 2.088677 7.687371 5.226498 8.133911 0.000000 26 C 8.985720 3.027861 11.067653 1.400670 9.300708 27 C 8.054661 3.765414 9.706145 1.400365 7.938779 28 C 10.055052 4.409332 12.168895 2.421337 10.166398 29 C 9.230077 4.947538 10.940314 2.420662 8.932981 30 C 10.165386 5.206674 12.111587 2.792281 9.999260 31 C 11.424117 6.621080 13.388476 4.230740 11.113311 32 H 4.774783 4.233519 4.826071 5.696568 5.926727 33 H 3.249328 3.803003 6.104449 4.653491 3.886817 34 H 2.645641 4.415181 5.193468 5.933297 4.133565 35 H 6.317825 4.859052 5.719932 4.845696 6.504866 36 H 5.992164 5.799845 4.319981 6.366723 6.458008 37 H 6.879279 4.684980 5.937876 5.333970 7.534752 38 H 3.772073 5.613342 5.072850 5.600868 3.255329 39 H 4.693287 7.213739 3.374146 7.351666 4.260204 40 H 4.572980 8.508081 2.162195 9.974887 5.821329 41 H 5.656962 9.384786 2.140186 9.782835 5.324178 42 H 1.081181 6.834409 4.883671 8.236875 3.149607 43 H 7.532332 1.079745 9.785390 2.942396 8.471184 44 H 3.132568 8.540002 5.760988 8.749218 1.080316 45 H 9.138138 2.733510 11.313529 2.160887 9.675607 46 H 7.405602 4.024593 8.792392 2.144887 7.173939 47 H 10.932685 5.075905 13.164977 3.406416 11.105812 48 H 9.555037 5.889514 11.091883 3.405840 9.031045 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144735 8.076388 7.523520 8.388891 33 H 5.760561 4.917500 6.853110 6.159331 7.024244 34 H 6.967855 6.392528 8.195958 7.711706 8.523452 35 H 6.165436 4.640010 7.103100 5.822121 6.956030 36 H 7.644278 6.331739 8.697796 7.564937 8.663197 37 H 6.465370 5.532845 7.557278 6.772877 7.691334 38 H 6.941311 5.232796 7.797630 6.318453 7.526726 39 H 8.742536 6.938316 9.626656 8.016559 9.304285 40 H 11.146386 10.215085 12.380336 11.546069 12.563446 41 H 11.163744 9.421685 12.094706 10.501216 11.793714 42 H 9.253009 8.554430 10.402856 9.785290 10.644436 43 H 2.922140 4.302866 4.253105 5.302097 5.281336 44 H 9.922124 8.409886 10.686353 9.294058 10.398797 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348118 3.339762 0.000000 34 H 9.900897 2.572268 1.783362 0.000000 35 H 8.204474 3.061781 4.242461 4.689394 0.000000 36 H 9.946361 2.508469 4.738246 4.531340 1.778360 37 H 9.003841 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500765 3.436631 39 H 10.460686 4.280411 4.511956 4.671555 3.440653 40 H 13.928100 4.518466 6.127564 4.698527 6.484027 41 H 12.944101 5.765794 6.580098 6.222924 5.499923 42 H 11.950375 4.682612 3.642109 2.538437 6.704334 43 H 6.624269 5.171128 4.619712 5.177151 5.921570 44 H 11.423850 6.866484 4.775615 5.185165 7.119673 45 H 4.588547 6.831627 5.976355 6.978669 6.622321 46 H 4.604824 5.577367 4.406136 5.887863 3.796920 47 H 2.671638 8.955061 7.753303 9.040004 8.118694 48 H 2.672688 8.057873 6.640658 8.249670 6.050687 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058467 4.609629 2.411439 0.000000 40 H 5.016265 6.225296 5.995521 4.955059 0.000000 41 H 4.446383 6.218228 4.747152 2.505785 4.295408 42 H 6.217094 6.996829 4.581951 5.353526 4.200150 43 H 6.845621 5.663563 6.590808 8.268682 9.346263 44 H 7.142184 8.295277 3.774001 4.624572 6.596623 45 H 7.947798 6.665707 7.467763 9.247815 11.186744 46 H 5.509377 4.938270 4.305977 5.913604 9.449613 47 H 9.680465 8.464415 8.834281 10.687374 13.290141 48 H 7.817144 7.195409 6.406401 7.993920 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137047 0.000000 43 H 10.426377 7.483071 0.000000 44 H 5.531112 4.165460 9.326991 0.000000 45 H 11.601971 9.282977 2.275956 10.376332 0.000000 46 H 8.397904 7.972776 4.767859 7.614282 4.292868 47 H 13.148660 11.233800 4.712733 11.635819 2.464322 48 H 10.445780 10.201599 6.321609 9.276776 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184297381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000048 -0.000003040 -0.000001647 2 9 0.000000033 -0.000002311 -0.000000974 3 9 0.000000147 0.000001189 -0.000001131 4 8 -0.000000001 0.000001321 0.000000482 5 7 -0.000000113 -0.000001071 0.000002541 6 7 -0.000000141 -0.000000214 -0.000001022 7 7 -0.000000214 0.000000217 0.000003148 8 7 -0.000000154 -0.000001227 0.000004135 9 7 -0.000000108 0.000002608 0.000001278 10 6 0.000000068 0.000000010 -0.000000158 11 6 0.000000157 -0.000000425 -0.000001673 12 6 -0.000000134 -0.000001372 0.000001019 13 6 0.000000125 0.000000357 -0.000000341 14 6 0.000000228 0.000001023 -0.000002793 15 6 0.000000264 -0.000000956 -0.000001619 16 6 -0.000000055 -0.000000893 -0.000000765 17 6 -0.000000038 0.000001839 -0.000000337 18 6 -0.000000082 -0.000001085 -0.000001088 19 6 0.000000028 -0.000000595 -0.000001133 20 6 0.000000046 0.000002120 -0.000000443 21 6 -0.000000365 -0.000001818 0.000002878 22 6 0.000000021 -0.000002647 -0.000001080 23 6 0.000000064 0.000000895 -0.000000935 24 6 0.000000099 -0.000000300 -0.000000425 25 6 -0.000000346 0.000000150 0.000004294 26 6 0.000000066 -0.000001067 -0.000000506 27 6 -0.000000033 0.000001228 0.000000024 28 6 -0.000000004 -0.000000320 -0.000000064 29 6 -0.000000000 0.000002010 0.000000426 30 6 -0.000000100 0.000001189 0.000000492 31 6 0.000000217 0.000002044 0.000000763 32 1 0.000000090 -0.000001363 -0.000002222 33 1 -0.000000100 -0.000001323 0.000001421 34 1 -0.000000072 -0.000002459 0.000000578 35 1 0.000000161 0.000001906 -0.000002282 36 1 0.000000188 0.000001438 -0.000003003 37 1 0.000000255 0.000000665 -0.000003921 38 1 -0.000000078 0.000001498 0.000001539 39 1 0.000000050 0.000002759 0.000000073 40 1 0.000000073 -0.000001555 -0.000001421 41 1 0.000000091 0.000003294 -0.000000344 42 1 -0.000000157 -0.000003004 0.000002383 43 1 0.000000039 -0.000003563 -0.000001120 44 1 -0.000000284 0.000000977 0.000005148 45 1 0.000000008 -0.000002227 -0.000000998 46 1 -0.000000000 0.000001813 0.000000114 47 1 0.000000002 -0.000000893 -0.000000188 48 1 0.000000010 0.000003178 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001474 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 0.000000053 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.86D-11 DEPred=-2.12D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.25465925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53607 0.46393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 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0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 -0.00000 0.00000 -0.00000 -3.12533 D87 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95275 -0.00000 -0.00001 0.00000 -0.00001 -2.95277 D90 0.18920 -0.00000 -0.00001 0.00000 -0.00001 0.18918 D91 0.19861 -0.00000 -0.00002 0.00000 -0.00002 0.19859 D92 -2.94263 -0.00000 -0.00002 0.00000 -0.00002 -2.94264 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 0.00000 -0.00000 0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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 0.000009 0.000004 NO Predicted change in Energy=-1.020844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571568 2.611215 2 9 0 -3.549526 -0.897137 1.751073 3 9 0 -6.947289 -0.978526 -1.464785 4 8 0 -0.786410 0.288445 -1.238359 5 7 0 -2.180529 2.002256 0.773494 6 7 0 1.563257 -1.046934 0.241366 7 7 0 -1.974246 2.736717 -0.338691 8 7 0 -3.798877 3.473452 0.762277 9 7 0 8.678229 0.816107 -1.719467 10 6 0 -1.504055 -0.188471 -0.127706 11 6 0 -0.870760 -1.550155 0.279579 12 6 0 -1.369839 0.828202 1.031403 13 6 0 -2.977507 -0.400396 -0.488772 14 6 0 -0.778382 -2.495456 -0.920800 15 6 0 0.492172 -1.365269 0.895441 16 6 0 -3.933658 -0.749690 0.462331 17 6 0 -3.426572 -0.254417 -1.801822 18 6 0 2.659913 -0.941220 1.072560 19 6 0 -5.271456 -0.949384 0.170829 20 6 0 -4.760804 -0.446783 -2.148061 21 6 0 -3.278484 2.444669 1.407138 22 6 0 2.403260 -1.186809 2.393779 23 6 0 -5.659415 -0.790780 -1.151155 24 6 0 3.963371 -0.574835 0.487431 25 6 0 -2.968135 3.607888 -0.299665 26 6 0 5.148916 -0.668127 1.227468 27 6 0 4.018644 -0.123143 -0.836934 28 6 0 6.363541 -0.309319 0.665083 29 6 0 5.229492 0.236601 -1.409438 30 6 0 6.405824 0.145856 -0.657933 31 6 0 7.664675 0.517215 -1.246624 32 1 0 -1.528607 -1.982814 1.041200 33 1 0 -0.322149 1.130792 1.103937 34 1 0 -1.694229 0.405375 1.982315 35 1 0 -0.109017 -2.071951 -1.670132 36 1 0 -1.764317 -2.646626 -1.366332 37 1 0 -0.385587 -3.463914 -0.603914 38 1 0 -1.010272 1.228980 -1.350737 39 1 0 -2.700457 0.008104 -2.562256 40 1 0 -5.980415 -1.215616 0.944451 41 1 0 -5.107672 -0.334436 -3.168015 42 1 0 -3.645448 1.993836 2.318752 43 1 0 3.080922 -1.154945 3.233784 44 1 0 -3.090145 4.364768 -1.060802 45 1 0 5.128712 -1.036383 2.247655 46 1 0 3.098649 -0.057588 -1.406045 47 1 0 7.280441 -0.384443 1.238739 48 1 0 5.271327 0.588690 -2.434077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541211 4.239943 6.293879 0.000000 5 N 4.970444 3.352057 6.051194 2.988020 0.000000 6 N 2.561594 5.333123 8.680152 3.081195 4.857638 7 N 5.886842 4.478114 6.308904 2.866076 1.348681 8 N 7.036561 4.487977 5.890027 4.818897 2.187143 9 N 9.348778 12.825671 15.730302 9.491538 11.204215 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567238 2.871542 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168065 6.375924 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213298 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246555 9.936692 4.327767 5.673039 19 C 6.521847 2.337722 2.341901 4.861448 4.316157 20 C 7.363719 4.107708 2.351667 4.142936 4.603378 21 C 5.810720 3.370374 5.781551 4.225919 1.342661 22 C 1.716613 5.994384 10.117543 5.053989 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625240 11.091286 5.126795 6.668639 25 C 7.005980 4.983853 6.182747 4.081638 2.085677 26 C 4.704224 8.717196 12.396079 6.497956 7.813950 27 C 4.970673 8.035797 11.017149 4.839327 6.748373 28 C 6.078994 9.989684 13.496754 7.423086 8.851907 29 C 6.288891 9.399220 12.237385 6.018557 7.924086 30 C 6.759239 10.295637 13.424638 7.217026 8.900599 31 C 8.193568 11.693796 14.689939 8.454184 10.159442 32 H 2.793054 2.401401 6.053979 3.302403 4.046906 33 H 3.272981 3.866166 7.412155 2.532082 2.078995 34 H 3.201762 2.278626 6.433686 3.348216 2.061011 35 H 4.394181 4.992188 6.928183 2.493343 5.182821 36 H 4.823988 3.995735 5.445682 3.096340 5.134607 37 H 3.898096 4.705828 7.069242 3.826667 5.915918 38 H 5.159400 4.537556 6.335161 0.973319 2.545548 39 H 6.413111 4.488340 4.495939 2.344114 3.920994 40 H 6.937540 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773348 5.437258 42 H 5.662986 2.947742 5.835430 4.871909 2.129291 43 H 2.453563 6.799098 11.075771 6.086025 6.610886 44 H 7.964195 5.983754 6.602390 4.685630 3.126261 45 H 4.431680 8.693548 12.633897 6.992577 8.051800 46 H 4.896168 7.407460 10.088233 3.904041 6.071496 47 H 6.783163 10.854194 14.494492 8.465393 9.768457 48 H 7.114332 9.875758 12.356791 6.181914 8.235098 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911944 12.996104 0.000000 10 C 3.206489 2.970238 4.412251 10.354795 0.000000 11 C 2.485786 4.469587 5.834680 10.038854 1.555997 12 C 3.569782 2.425880 3.601389 10.417827 1.547634 13 C 4.644314 3.297049 4.152887 11.783492 1.531778 14 C 2.988666 5.398572 6.898116 10.051459 2.545149 15 C 1.294749 4.942933 6.468698 8.866097 2.533102 16 C 5.509379 4.078720 4.235925 12.894637 2.562437 17 C 5.449872 3.632752 4.539848 12.152326 2.550115 18 C 1.380113 6.082292 7.829532 6.863217 4.398397 19 C 6.835773 4.971774 4.698912 14.187456 3.855052 20 C 6.786994 4.601455 4.976305 13.505043 3.841220 21 C 6.082168 2.198692 1.321003 12.465587 3.526722 22 C 2.314747 6.482515 7.927568 7.765675 4.756225 23 C 7.360145 5.165637 5.030557 14.438599 4.321718 24 C 2.458449 6.848661 8.758805 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060169 4.072523 26 C 3.738027 8.048929 9.870769 4.831504 6.806511 27 C 2.836378 6.658962 8.752520 4.834542 5.568435 28 C 4.875073 8.933341 10.844055 3.508624 7.908361 29 C 4.220651 7.700060 9.833870 3.510803 6.867618 30 C 5.067736 8.777247 10.827087 2.596135 7.934677 31 C 6.472091 9.932740 12.007832 1.157675 9.263669 32 H 3.327947 4.937273 5.916313 10.937768 2.141638 33 H 3.006871 2.718381 4.206237 9.438085 2.157383 34 H 3.968793 3.301610 3.915499 11.020879 2.200229 35 H 2.738793 5.326828 7.091063 9.249811 2.805834 36 H 4.026967 5.484569 6.791595 11.007362 2.764861 37 H 3.217808 6.406403 7.851374 10.085426 3.493748 38 H 3.786506 2.055907 4.156777 9.704302 1.936180 39 H 5.210822 3.594016 4.926224 11.438430 2.719753 40 H 7.578243 5.772068 5.174906 15.036629 4.716180 41 H 7.525478 5.220671 5.626735 13.909461 4.717079 42 H 6.379061 3.225955 2.153001 13.021800 3.915761 43 H 3.357013 7.311794 8.652285 7.729786 5.766776 44 H 7.255089 2.101720 2.149503 12.309406 4.911042 45 H 4.091182 8.448519 10.111716 5.636387 7.096118 46 H 2.459714 5.889112 8.046473 5.656262 4.778719 47 H 5.841219 9.893390 11.741450 3.485128 8.892297 48 H 4.856237 7.842385 10.040275 3.488462 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885262 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798660 2.529243 3.432122 6.006217 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175275 6.508504 24 C 4.935917 5.541439 7.011361 5.306235 3.583362 25 C 5.598206 3.471736 4.012754 6.513957 6.175298 26 C 6.157351 6.691159 8.309989 6.564073 4.720330 27 C 5.214330 5.781997 7.010293 5.352230 4.120680 28 C 7.350061 7.825171 9.412484 7.635528 5.970014 29 C 6.577108 7.061081 8.283008 6.617965 5.506420 30 C 7.530211 7.986263 9.400740 7.658881 6.298234 31 C 8.913864 9.322476 10.708519 8.970371 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721826 3.918864 2.131424 3.557607 4.902521 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596007 5.740926 3.423491 5.335047 6.995180 42 H 4.941355 2.862580 3.749758 6.234462 5.516276 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035141 45 H 6.334899 6.869287 8.579236 6.860158 4.840883 46 H 4.563474 5.166542 6.154557 4.605435 3.714914 47 H 8.289811 8.737325 10.402406 8.606081 6.867348 48 H 7.047256 7.494799 8.532629 6.957079 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394973 4.195762 6.844030 4.125529 4.816347 22 C 6.639134 7.242885 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743037 1.474997 9.247841 9.114463 25 C 4.527842 4.169417 7.365617 5.127902 4.803184 26 C 9.115111 9.104217 2.508728 10.477583 10.471186 27 C 8.082064 7.508627 2.482250 9.381056 8.882707 28 C 10.308605 10.096284 3.779179 11.663067 11.475352 29 C 9.404234 8.678855 3.761690 10.685210 10.040846 30 C 10.438481 9.906802 4.267106 11.757775 11.281192 31 C 11.791815 11.131910 5.705548 13.095937 12.495375 32 H 2.764047 3.830458 4.316203 3.979251 4.793524 33 H 4.121998 4.472101 3.631379 5.449171 5.724150 34 H 2.942714 4.213791 4.647529 4.232423 5.214408 35 H 4.574238 3.785096 4.058064 5.594647 4.950627 36 H 3.412978 2.945405 5.332018 4.188498 3.798597 37 H 4.592679 4.580769 4.295302 5.549307 5.534437 38 H 3.968443 2.870967 4.904324 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872542 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325101 4.699115 7.065772 3.989990 5.210859 43 H 7.553113 8.277425 2.212197 8.898661 9.537212 44 H 5.402696 4.690327 8.109742 5.874968 5.208095 45 H 9.241002 9.497506 2.735849 10.605860 10.838471 46 H 7.309116 6.540175 2.667728 8.563906 7.903990 47 H 11.246877 11.131130 4.656919 12.609906 12.508632 48 H 9.742289 8.761508 4.632128 10.968203 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814933 0.000000 23 C 4.762544 8.816470 0.000000 24 C 7.899856 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226500 8.133909 0.000000 26 C 8.985703 3.027860 11.067652 1.400670 9.300697 27 C 8.054662 3.765415 9.706148 1.400365 7.938787 28 C 10.055035 4.409331 12.168895 2.421337 10.166387 29 C 9.230077 4.947539 10.940317 2.420662 8.932988 30 C 10.165377 5.206675 12.111588 2.792281 9.999257 31 C 11.424108 6.621081 13.388478 4.230741 11.113309 32 H 4.774786 4.233519 4.826069 5.696569 5.926729 33 H 3.249326 3.803001 6.104449 4.653485 3.886817 34 H 2.645640 4.415175 5.193469 5.933289 4.133565 35 H 6.317829 4.859052 5.719935 4.845697 6.504868 36 H 5.992172 5.799846 4.319983 6.366724 6.458011 37 H 6.879283 4.684981 5.937877 5.333971 7.534753 38 H 3.772076 5.613345 5.072849 5.600870 3.255331 39 H 4.693299 7.213740 3.374146 7.351668 4.260213 40 H 4.572985 8.508078 2.162195 9.974886 5.821326 41 H 5.656975 9.384785 2.140186 9.782837 5.324186 42 H 1.081181 6.834399 4.883687 8.236865 3.149607 43 H 7.532323 1.079745 9.785387 2.942397 8.471183 44 H 3.132568 8.540003 5.760989 8.749217 1.080316 45 H 9.138114 2.733508 11.313528 2.160887 9.675589 46 H 7.405613 4.024595 8.792396 2.144887 7.173957 47 H 10.932663 5.075904 13.164976 3.406416 11.105796 48 H 9.555043 5.889516 11.091887 3.405840 9.031058 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144734 8.076389 7.523519 8.388891 33 H 5.760549 4.917500 6.853098 6.159330 7.024237 34 H 6.967843 6.392527 8.195946 7.711704 8.523445 35 H 6.165442 4.640006 7.103105 5.822117 6.956031 36 H 7.644283 6.331735 8.697800 7.564934 8.663198 37 H 6.465378 5.532838 7.557285 6.772872 7.691335 38 H 6.941308 5.232803 7.797629 6.318459 7.526727 39 H 8.742538 6.938320 9.626658 8.016564 9.304289 40 H 11.146383 10.215087 12.380334 11.546070 12.563445 41 H 11.163746 9.421689 12.094709 10.501220 11.793718 42 H 9.252988 8.554429 10.402836 9.785287 10.644424 43 H 2.922139 4.302869 4.253104 5.302100 5.281337 44 H 9.922114 8.409896 10.686344 9.294067 10.398796 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339764 0.000000 34 H 9.900890 2.572270 1.783362 0.000000 35 H 8.204475 3.061781 4.242458 4.689393 0.000000 36 H 9.946362 2.508469 4.738245 4.531341 1.778360 37 H 9.003843 2.491295 4.902255 4.834513 1.775070 38 H 8.704720 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280407 4.511957 4.671557 3.440651 40 H 13.928100 4.518467 6.127564 4.698527 6.484032 41 H 12.944106 5.765790 6.580099 6.222926 5.499924 42 H 11.950364 4.682617 3.642106 2.538436 6.704339 43 H 6.624271 5.171127 4.619711 5.177146 5.921571 44 H 11.423850 6.866485 4.775616 5.185165 7.119674 45 H 4.588547 6.831630 5.976338 6.978652 6.622330 46 H 4.604824 5.577365 4.406145 5.887868 3.796909 47 H 2.671638 8.955063 7.753288 9.039990 8.118701 48 H 2.672689 8.057871 6.640662 8.249672 6.050679 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058461 4.609625 2.411440 0.000000 40 H 5.016272 6.225301 5.995520 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217104 6.996836 4.581954 5.353539 4.200161 43 H 6.845621 5.663564 6.590812 8.268683 9.346259 44 H 7.142186 8.295279 3.774003 4.624580 6.596619 45 H 7.947807 6.665722 7.467759 9.247815 11.186740 46 H 5.509368 4.938256 4.305990 5.913609 9.449616 47 H 9.680471 8.464426 8.834277 10.687376 13.290137 48 H 7.817137 7.195399 6.406410 7.993926 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137064 0.000000 43 H 10.426377 7.483058 0.000000 44 H 5.531119 4.165460 9.326991 0.000000 45 H 11.601972 9.282950 2.275950 10.376316 0.000000 46 H 8.397909 7.972784 4.767863 7.614302 4.292868 47 H 13.148662 11.233775 4.712732 11.635805 2.464321 48 H 10.445786 10.201603 6.321612 9.276792 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183035648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3454 486. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000003010 -0.000001669 2 9 0.000000021 -0.000002330 -0.000001026 3 9 0.000000070 0.000001178 -0.000001154 4 8 0.000000013 0.000001414 0.000000482 5 7 -0.000000114 -0.000000977 0.000002433 6 7 0.000000148 -0.000000187 -0.000001160 7 7 -0.000000234 0.000000279 0.000003356 8 7 -0.000000451 -0.000001272 0.000004096 9 7 0.000000020 0.000002677 0.000001225 10 6 -0.000000084 0.000000063 -0.000000176 11 6 0.000000098 -0.000000436 -0.000001711 12 6 -0.000000147 -0.000001318 0.000001034 13 6 0.000000021 0.000000321 -0.000000343 14 6 0.000000205 0.000001014 -0.000002787 15 6 -0.000000071 -0.000001048 -0.000001426 16 6 0.000000073 -0.000000825 -0.000000906 17 6 0.000000088 0.000001816 -0.000000153 18 6 0.000000144 -0.000001108 -0.000000840 19 6 0.000000114 -0.000000612 -0.000001019 20 6 0.000000095 0.000002143 -0.000000502 21 6 -0.000000235 -0.000001967 0.000002952 22 6 -0.000000007 -0.000002575 -0.000001262 23 6 0.000000035 0.000000879 -0.000000928 24 6 0.000000024 -0.000000288 -0.000000477 25 6 -0.000000069 0.000000101 0.000004162 26 6 -0.000000070 -0.000001139 -0.000000561 27 6 0.000000031 0.000001260 0.000000175 28 6 0.000000094 -0.000000314 -0.000000213 29 6 0.000000037 0.000002060 0.000000485 30 6 0.000000005 0.000001231 0.000000444 31 6 -0.000000155 0.000001879 0.000000924 32 1 0.000000120 -0.000001356 -0.000002218 33 1 -0.000000109 -0.000001353 0.000001426 34 1 -0.000000048 -0.000002442 0.000000554 35 1 0.000000166 0.000001903 -0.000002289 36 1 0.000000218 0.000001446 -0.000002991 37 1 0.000000258 0.000000644 -0.000003909 38 1 -0.000000069 0.000001447 0.000001529 39 1 0.000000015 0.000002770 0.000000078 40 1 0.000000043 -0.000001563 -0.000001421 41 1 0.000000070 0.000003296 -0.000000368 42 1 -0.000000181 -0.000003005 0.000002380 43 1 -0.000000019 -0.000003556 -0.000001193 44 1 -0.000000310 0.000001002 0.000005138 45 1 0.000000026 -0.000002291 -0.000001026 46 1 0.000000004 0.000001878 0.000000121 47 1 -0.000000015 -0.000000960 -0.000000216 48 1 -0.000000002 0.000003228 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001477 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 0.000000064 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.36D-11 DEPred=-1.02D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.99148087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37611 0.62389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 0.00000 -0.00000 0.00000 1.89096 A25 1.95274 0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 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0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.096949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571564 2.611217 2 9 0 -3.549526 -0.897139 1.751073 3 9 0 -6.947287 -0.978527 -1.464788 4 8 0 -0.786409 0.288446 -1.238356 5 7 0 -2.180531 2.002256 0.773494 6 7 0 1.563258 -1.046933 0.241368 7 7 0 -1.974244 2.736718 -0.338689 8 7 0 -3.798883 3.473448 0.762269 9 7 0 8.678229 0.816106 -1.719470 10 6 0 -1.504054 -0.188470 -0.127704 11 6 0 -0.870760 -1.550154 0.279582 12 6 0 -1.369841 0.828203 1.031405 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778382 -2.495457 -0.920795 15 6 0 0.492173 -1.365267 0.895444 16 6 0 -3.933658 -0.749691 0.462331 17 6 0 -3.426571 -0.254415 -1.801822 18 6 0 2.659914 -0.941219 1.072560 19 6 0 -5.271456 -0.949386 0.170828 20 6 0 -4.760802 -0.446782 -2.148061 21 6 0 -3.278490 2.444666 1.407132 22 6 0 2.403262 -1.186805 2.393781 23 6 0 -5.659414 -0.790781 -1.151156 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968136 3.607887 -0.299669 26 6 0 5.148919 -0.668136 1.227464 27 6 0 4.018643 -0.123135 -0.836931 28 6 0 6.363543 -0.309329 0.665078 29 6 0 5.229491 0.236609 -1.409437 30 6 0 6.405825 0.145855 -0.657935 31 6 0 7.664675 0.517213 -1.246627 32 1 0 -1.528607 -1.982812 1.041204 33 1 0 -0.322150 1.130794 1.103941 34 1 0 -1.694232 0.405376 1.982316 35 1 0 -0.109017 -2.071952 -1.670128 36 1 0 -1.764318 -2.646627 -1.366327 37 1 0 -0.385587 -3.463914 -0.603908 38 1 0 -1.010270 1.228981 -1.350734 39 1 0 -2.700455 0.008107 -2.562255 40 1 0 -5.980415 -1.215619 0.944449 41 1 0 -5.107669 -0.334434 -3.168015 42 1 0 -3.645458 1.993832 2.318744 43 1 0 3.080924 -1.154939 3.233785 44 1 0 -3.090144 4.364767 -1.060806 45 1 0 5.128715 -1.036400 2.247649 46 1 0 3.098646 -0.057573 -1.406039 47 1 0 7.280445 -0.384460 1.238731 48 1 0 5.271324 0.588704 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541209 4.239944 6.293880 0.000000 5 N 4.970444 3.352060 6.051194 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081193 4.857640 7 N 5.886841 4.478118 6.308907 2.866076 1.348681 8 N 7.036563 4.487978 5.890019 4.818894 2.187143 9 N 9.348777 12.825673 15.730300 9.491536 11.204217 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567238 2.871543 6.372061 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168062 6.375923 2.801968 5.006602 15 C 1.746457 4.157713 7.814463 2.987079 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277727 17 C 6.213514 3.612655 3.610177 2.753661 3.643821 18 C 2.536445 6.246557 9.936692 4.327765 5.673041 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107708 2.351667 4.142936 4.603376 21 C 5.810723 3.370374 5.781544 4.225916 1.342661 22 C 1.716613 5.994387 10.117544 5.053987 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625242 11.091285 5.126793 6.668641 25 C 7.005979 4.983856 6.182746 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497956 7.813956 27 C 4.970673 8.035797 11.017147 4.839324 6.748371 28 C 6.078994 9.989687 13.496754 7.423086 8.851914 29 C 6.288891 9.399221 12.237383 6.018555 7.924084 30 C 6.759239 10.295639 13.424636 7.217024 8.900602 31 C 8.193568 11.693798 14.689938 8.454183 10.159444 32 H 2.793054 2.401399 6.053981 3.302403 4.046906 33 H 3.272979 3.866167 7.412155 2.532082 2.078995 34 H 3.201765 2.278626 6.433685 3.348216 2.061011 35 H 4.394181 4.992185 6.928180 2.493344 5.182821 36 H 4.823988 3.995730 5.445680 3.096342 5.134606 37 H 3.898096 4.705824 7.069241 3.826668 5.915917 38 H 5.159398 4.537557 6.335162 0.973319 2.545547 39 H 6.413111 4.488340 4.495939 2.344114 3.920991 40 H 6.937543 2.580948 2.606813 5.831342 4.982275 41 H 8.317336 5.190557 2.588443 4.773348 5.437256 42 H 5.662990 2.947740 5.835419 4.871906 2.129291 43 H 2.453563 6.799101 11.075772 6.086023 6.610887 44 H 7.964194 5.983758 6.602390 4.685628 3.126261 45 H 4.431680 8.693553 12.633898 6.992577 8.051810 46 H 4.896167 7.407458 10.088230 3.904036 6.071488 47 H 6.783164 10.854198 14.494492 8.465393 9.768465 48 H 7.114331 9.875758 12.356788 6.181911 8.235093 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911943 12.996108 0.000000 10 C 3.206490 2.970239 4.412248 10.354795 0.000000 11 C 2.485786 4.469587 5.834678 10.038854 1.555997 12 C 3.569784 2.425880 3.601389 10.417829 1.547634 13 C 4.644313 3.297051 4.152882 11.783491 1.531778 14 C 2.988666 5.398573 6.898112 10.051459 2.545149 15 C 1.294749 4.942933 6.468698 8.866097 2.533102 16 C 5.509379 4.078724 4.235921 12.894637 2.562437 17 C 5.449871 3.632752 4.539840 12.152324 2.550115 18 C 1.380113 6.082292 7.829535 6.863217 4.398397 19 C 6.835773 4.971778 4.698908 14.187455 3.855052 20 C 6.786993 4.601456 4.976295 13.505041 3.841220 21 C 6.082170 2.198692 1.321003 12.465592 3.526720 22 C 2.314747 6.482514 7.927572 7.765674 4.756225 23 C 7.360144 5.165639 5.030549 14.438597 4.321718 24 C 2.458449 6.848660 8.758809 5.388414 5.515471 25 C 6.518711 1.322225 1.354964 12.060170 4.072522 26 C 3.738026 8.048933 9.870779 4.831504 6.806512 27 C 2.836379 6.658956 8.752517 4.834542 5.568434 28 C 4.875072 8.933344 10.844065 3.508624 7.908362 29 C 4.220651 7.700055 9.833868 3.510803 6.867617 30 C 5.067736 8.777246 10.827091 2.596135 7.934677 31 C 6.472092 9.932739 12.007836 1.157675 9.263669 32 H 3.327947 4.937273 5.916311 10.937768 2.141638 33 H 3.006874 2.718380 4.206238 9.438088 2.157383 34 H 3.968796 3.301610 3.915499 11.020883 2.200229 35 H 2.738792 5.326830 7.091060 9.249811 2.805834 36 H 4.026967 5.484571 6.791590 11.007362 2.764862 37 H 3.217808 6.406404 7.851371 10.085426 3.493748 38 H 3.786505 2.055907 4.156775 9.704301 1.936180 39 H 5.210821 3.594015 4.926214 11.438427 2.719753 40 H 7.578243 5.772072 5.174903 15.036629 4.716180 41 H 7.525477 5.220671 5.626724 13.909458 4.717079 42 H 6.379064 3.225955 2.153002 13.021807 3.915758 43 H 3.357013 7.311792 8.652289 7.729785 5.766775 44 H 7.255088 2.101720 2.149503 12.309404 4.911041 45 H 4.091181 8.448526 10.111730 5.636387 7.096120 46 H 2.459716 5.889102 8.046464 5.656262 4.778716 47 H 5.841218 9.893395 11.741463 3.485127 8.892299 48 H 4.856238 7.842376 10.040269 3.488462 7.199242 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541659 3.664611 1.395375 3.579298 4.885262 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798658 2.529242 3.432116 6.006214 5.384730 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055182 5.077905 2.789944 5.175273 6.508504 24 C 4.935917 5.541442 7.011361 5.306234 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175297 26 C 6.157351 6.691165 8.309990 6.564070 4.720330 27 C 5.214331 5.781996 7.010291 5.352232 4.120680 28 C 7.350061 7.825177 9.412484 7.635525 5.970014 29 C 6.577109 7.061081 8.283006 6.617967 5.506420 30 C 7.530210 7.986266 9.400739 7.658881 6.298234 31 C 8.913864 9.322479 10.708518 8.970371 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898678 4.204958 3.016096 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756336 3.746035 39 H 3.721828 3.918863 2.131424 3.557610 4.902521 40 H 5.163577 5.044022 3.425809 5.672588 6.474503 41 H 5.596008 5.740925 3.423491 5.335048 6.995180 42 H 4.941352 2.862580 3.749751 6.234457 5.516278 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458219 4.454669 4.800697 7.240616 7.035140 45 H 6.334898 6.869295 8.579237 6.860152 4.840882 46 H 4.563475 5.166538 6.154554 4.605441 3.714915 47 H 8.289810 8.737332 10.402407 8.606077 6.867348 48 H 7.047257 7.494796 8.532627 6.957083 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394969 4.195755 6.844034 4.125524 4.816339 22 C 6.639136 7.242885 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527843 4.169413 7.365618 5.127903 4.803181 26 C 9.115113 9.104216 2.508728 10.477585 10.471185 27 C 8.082063 7.508625 2.482250 9.381055 8.882705 28 C 10.308607 10.096283 3.779179 11.663068 11.475351 29 C 9.404233 8.678852 3.761690 10.685209 10.040843 30 C 10.438482 9.906800 4.267106 11.757775 11.281189 31 C 11.791815 11.131908 5.705548 13.095937 12.495372 32 H 2.764047 3.830460 4.316203 3.979252 4.793526 33 H 4.121999 4.472101 3.631381 5.449171 5.724149 34 H 2.942714 4.213790 4.647533 4.232423 5.214407 35 H 4.574236 3.785095 4.058063 5.594644 4.950626 36 H 3.412974 2.945406 5.332018 4.188495 3.798598 37 H 4.592677 4.580771 4.295302 5.549304 5.534438 38 H 3.968444 2.870967 4.904322 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837989 2.167713 8.870514 3.398951 1.083164 42 H 3.325094 4.699105 7.065778 3.989981 5.210848 43 H 7.553115 8.277425 2.212197 8.898663 9.537212 44 H 5.402698 4.690324 8.109741 5.874969 5.208092 45 H 9.241005 9.497506 2.735849 10.605862 10.838471 46 H 7.309113 6.540172 2.667728 8.563904 7.903986 47 H 11.246879 11.131130 4.656919 12.609907 12.508631 48 H 9.742287 8.761505 4.632128 10.968201 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762537 8.816471 0.000000 24 C 7.899861 2.538232 9.763688 0.000000 25 C 2.088677 7.687370 5.226499 8.133910 0.000000 26 C 8.985713 3.027861 11.067653 1.400670 9.300703 27 C 8.054661 3.765415 9.706146 1.400365 7.938781 28 C 10.055045 4.409331 12.168895 2.421337 10.166393 29 C 9.230077 4.947538 10.940315 2.420662 8.932983 30 C 10.165382 5.206674 12.111587 2.792281 9.999258 31 C 11.424113 6.621080 13.388476 4.230741 11.113310 32 H 4.774784 4.233519 4.826070 5.696569 5.926728 33 H 3.249328 3.803002 6.104449 4.653488 3.886817 34 H 2.645641 4.415178 5.193468 5.933294 4.133565 35 H 6.317827 4.859052 5.719933 4.845696 6.504867 36 H 5.992167 5.799845 4.319981 6.366723 6.458009 37 H 6.879280 4.684981 5.937876 5.333971 7.534752 38 H 3.772074 5.613343 5.072850 5.600868 3.255329 39 H 4.693291 7.213739 3.374146 7.351666 4.260207 40 H 4.572982 8.508080 2.162195 9.974886 5.821328 41 H 5.656966 9.384785 2.140186 9.782835 5.324181 42 H 1.081181 6.834405 4.883677 8.236871 3.149607 43 H 7.532328 1.079745 9.785389 2.942396 8.471183 44 H 3.132568 8.540002 5.760989 8.749217 1.080316 45 H 9.138128 2.733509 11.313529 2.160887 9.675599 46 H 7.405606 4.024594 8.792393 2.144887 7.173946 47 H 10.932677 5.075905 13.164976 3.406416 11.105805 48 H 9.555040 5.889515 11.091884 3.405840 9.031049 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076388 7.523520 8.388891 33 H 5.760556 4.917500 6.853105 6.159330 7.024241 34 H 6.967850 6.392528 8.195953 7.711706 8.523450 35 H 6.165438 4.640009 7.103102 5.822120 6.956031 36 H 7.644280 6.331738 8.697798 7.564936 8.663198 37 H 6.465374 5.532842 7.557281 6.772876 7.691334 38 H 6.941309 5.232798 7.797629 6.318454 7.526725 39 H 8.742537 6.938317 9.626656 8.016561 9.304286 40 H 11.146385 10.215086 12.380335 11.546069 12.563446 41 H 11.163744 9.421686 12.094707 10.501217 11.793715 42 H 9.253001 8.554430 10.402848 9.785289 10.644431 43 H 2.922140 4.302867 4.253105 5.302098 5.281336 44 H 9.922119 8.409889 10.686348 9.294060 10.398795 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339763 0.000000 34 H 9.900894 2.572269 1.783362 0.000000 35 H 8.204475 3.061781 4.242460 4.689393 0.000000 36 H 9.946361 2.508469 4.738246 4.531340 1.778360 37 H 9.003842 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500765 3.436631 39 H 10.460687 4.280410 4.511956 4.671556 3.440652 40 H 13.928100 4.518467 6.127564 4.698527 6.484029 41 H 12.944103 5.765793 6.580098 6.222924 5.499923 42 H 11.950371 4.682613 3.642108 2.538436 6.704336 43 H 6.624270 5.171127 4.619711 5.177149 5.921571 44 H 11.423849 6.866485 4.775615 5.185165 7.119673 45 H 4.588547 6.831628 5.976347 6.978662 6.622325 46 H 4.604824 5.577366 4.406139 5.887865 3.796916 47 H 2.671638 8.955062 7.753297 9.039999 8.118697 48 H 2.672689 8.057872 6.640660 8.249671 6.050684 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058466 4.609628 2.411440 0.000000 40 H 5.016268 6.225298 5.995521 4.955059 0.000000 41 H 4.446383 6.218227 4.747152 2.505785 4.295408 42 H 6.217097 6.996831 4.581952 5.353530 4.200154 43 H 6.845621 5.663564 6.590809 8.268682 9.346262 44 H 7.142185 8.295278 3.774001 4.624575 6.596622 45 H 7.947802 6.665713 7.467761 9.247815 11.186743 46 H 5.509373 4.938264 4.305981 5.913605 9.449614 47 H 9.680468 8.464420 8.834278 10.687374 13.290140 48 H 7.817142 7.195406 6.406404 7.993922 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137052 0.000000 43 H 10.426377 7.483066 0.000000 44 H 5.531115 4.165461 9.326990 0.000000 45 H 11.601971 9.282967 2.275953 10.376325 0.000000 46 H 8.397906 7.972779 4.767861 7.614289 4.292868 47 H 13.148661 11.233790 4.712733 11.635812 2.464321 48 H 10.445782 10.201601 6.321610 9.276781 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183899502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000140 -0.000003018 -0.000001701 2 9 0.000000004 -0.000002297 -0.000001044 3 9 0.000000024 0.000001166 -0.000001163 4 8 -0.000000021 0.000001432 0.000000456 5 7 -0.000000165 -0.000000928 0.000002311 6 7 0.000000153 -0.000000161 -0.000001151 7 7 -0.000000378 0.000000091 0.000003431 8 7 -0.000000420 -0.000001034 0.000004202 9 7 0.000000035 0.000002643 0.000001217 10 6 -0.000000101 0.000000031 -0.000000107 11 6 0.000000056 -0.000000406 -0.000001720 12 6 -0.000000159 -0.000001267 0.000001084 13 6 -0.000000067 0.000000284 -0.000000405 14 6 0.000000183 0.000001002 -0.000002796 15 6 -0.000000083 -0.000001070 -0.000001394 16 6 0.000000163 -0.000000824 -0.000000940 17 6 0.000000156 0.000001806 -0.000000064 18 6 0.000000147 -0.000001084 -0.000000767 19 6 0.000000114 -0.000000597 -0.000001004 20 6 0.000000118 0.000002139 -0.000000539 21 6 -0.000000005 -0.000002118 0.000002976 22 6 -0.000000003 -0.000002608 -0.000001280 23 6 0.000000049 0.000000900 -0.000000891 24 6 -0.000000002 -0.000000301 -0.000000495 25 6 -0.000000044 0.000000062 0.000004066 26 6 0.000000014 -0.000001048 -0.000000550 27 6 0.000000066 0.000001219 0.000000074 28 6 0.000000063 -0.000000217 -0.000000308 29 6 0.000000167 0.000001980 0.000000558 30 6 0.000000092 0.000001242 0.000000389 31 6 -0.000000373 0.000001883 0.000001032 32 1 0.000000144 -0.000001348 -0.000002236 33 1 -0.000000144 -0.000001347 0.000001433 34 1 -0.000000039 -0.000002436 0.000000529 35 1 0.000000178 0.000001913 -0.000002299 36 1 0.000000229 0.000001445 -0.000002989 37 1 0.000000265 0.000000639 -0.000003917 38 1 -0.000000047 0.000001428 0.000001516 39 1 0.000000006 0.000002746 0.000000074 40 1 0.000000038 -0.000001556 -0.000001412 41 1 0.000000061 0.000003287 -0.000000387 42 1 -0.000000197 -0.000002966 0.000002399 43 1 -0.000000019 -0.000003564 -0.000001204 44 1 -0.000000341 0.000001022 0.000005132 45 1 0.000000013 -0.000002243 -0.000000980 46 1 0.000000009 0.000001822 0.000000106 47 1 -0.000000059 -0.000000908 -0.000000190 48 1 -0.000000019 0.000003163 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005132 RMS 0.000001474 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 0.000000066 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.18D-12 DEPred=-1.10D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.79609554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61276 0.38724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.561663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571566 2.611214 2 9 0 -3.549524 -0.897132 1.751075 3 9 0 -6.947290 -0.978528 -1.464781 4 8 0 -0.786411 0.288445 -1.238362 5 7 0 -2.180529 2.002257 0.773492 6 7 0 1.563258 -1.046934 0.241365 7 7 0 -1.974249 2.736716 -0.338694 8 7 0 -3.798879 3.473450 0.762277 9 7 0 8.678231 0.816107 -1.719463 10 6 0 -1.504055 -0.188470 -0.127708 11 6 0 -0.870760 -1.550154 0.279578 12 6 0 -1.369838 0.828203 1.031401 13 6 0 -2.977507 -0.400396 -0.488772 14 6 0 -0.778382 -2.495456 -0.920801 15 6 0 0.492172 -1.365268 0.895440 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426573 -0.254420 -1.801822 18 6 0 2.659913 -0.941220 1.072559 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760805 -0.446786 -2.148060 21 6 0 -3.278482 2.444669 1.407138 22 6 0 2.403260 -1.186807 2.393779 23 6 0 -5.659416 -0.790782 -1.151152 24 6 0 3.963372 -0.574836 0.487431 25 6 0 -2.968139 3.607886 -0.299668 26 6 0 5.148917 -0.668135 1.227467 27 6 0 4.018644 -0.123136 -0.836931 28 6 0 6.363542 -0.309327 0.665082 29 6 0 5.229493 0.236608 -1.409434 30 6 0 6.405826 0.145856 -0.657931 31 6 0 7.664676 0.517214 -1.246621 32 1 0 -1.528607 -1.982814 1.041199 33 1 0 -0.322147 1.130794 1.103933 34 1 0 -1.694225 0.405377 1.982313 35 1 0 -0.109016 -2.071951 -1.670133 36 1 0 -1.764317 -2.646626 -1.366333 37 1 0 -0.385587 -3.463914 -0.603915 38 1 0 -1.010274 1.228980 -1.350740 39 1 0 -2.700459 0.008100 -2.562258 40 1 0 -5.980414 -1.215613 0.944455 41 1 0 -5.107673 -0.334442 -3.168014 42 1 0 -3.645444 1.993838 2.318754 43 1 0 3.080921 -1.154941 3.233784 44 1 0 -3.090152 4.364764 -1.060806 45 1 0 5.128713 -1.036397 2.247651 46 1 0 3.098649 -0.057575 -1.406040 47 1 0 7.280443 -0.384456 1.238737 48 1 0 5.271328 0.588702 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970442 3.352054 6.051195 2.988021 0.000000 6 N 2.561594 5.333123 8.680152 3.081196 4.857639 7 N 5.886843 4.478110 6.308902 2.866075 1.348681 8 N 7.036559 4.487971 5.890025 4.818897 2.187143 9 N 9.348777 12.825670 15.730305 9.491540 11.204215 10 C 3.804038 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567237 2.871540 6.372063 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168068 6.375924 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246554 9.936692 4.327769 5.673039 19 C 6.521845 2.337722 2.341901 4.861448 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603380 21 C 5.810717 3.370369 5.781553 4.225919 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814342 23 C 7.468288 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625239 11.091287 5.126797 6.668639 25 C 7.005979 4.983847 6.182744 4.081638 2.085677 26 C 4.704224 8.717195 12.396079 6.497959 7.813953 27 C 4.970673 8.035796 11.017150 4.839328 6.748370 28 C 6.078994 9.989684 13.496755 7.423089 8.851910 29 C 6.288891 9.399219 12.237388 6.018559 7.924084 30 C 6.759239 10.295636 13.424639 7.217028 8.900600 31 C 8.193568 11.693795 14.689942 8.454187 10.159442 32 H 2.793054 2.401403 6.053978 3.302403 4.046906 33 H 3.272982 3.866166 7.412156 2.532081 2.078995 34 H 3.201759 2.278626 6.433689 3.348215 2.061011 35 H 4.394181 4.992190 6.928184 2.493343 5.182821 36 H 4.823988 3.995738 5.445682 3.096340 5.134607 37 H 3.898097 4.705831 7.069242 3.826667 5.915918 38 H 5.159401 4.537555 6.335161 0.973319 2.545549 39 H 6.413110 4.488339 4.495939 2.344115 3.920997 40 H 6.937538 2.580948 2.606813 5.831342 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437261 42 H 5.662981 2.947739 5.835434 4.871909 2.129291 43 H 2.453563 6.799095 11.075769 6.086026 6.610884 44 H 7.964195 5.983748 6.602385 4.685630 3.126261 45 H 4.431680 8.693548 12.633897 6.992580 8.051805 46 H 4.896167 7.407458 10.088235 3.904041 6.071489 47 H 6.783163 10.854194 14.494493 8.465397 9.768461 48 H 7.114331 9.875757 12.356794 6.181915 8.235093 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911947 12.996106 0.000000 10 C 3.206490 2.970237 4.412250 10.354796 0.000000 11 C 2.485787 4.469586 5.834679 10.038854 1.555997 12 C 3.569782 2.425880 3.601389 10.417825 1.547634 13 C 4.644314 3.297047 4.152886 11.783493 1.531777 14 C 2.988666 5.398571 6.898115 10.051460 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533102 16 C 5.509379 4.078717 4.235921 12.894638 2.562437 17 C 5.449872 3.632751 4.539849 12.152329 2.550115 18 C 1.380113 6.082295 7.829532 6.863216 4.398398 19 C 6.835774 4.971771 4.698908 14.187457 3.855052 20 C 6.786994 4.601454 4.976306 13.505046 3.841220 21 C 6.082168 2.198692 1.321003 12.465586 3.526722 22 C 2.314747 6.482517 7.927567 7.765674 4.756225 23 C 7.360145 5.165635 5.030555 14.438601 4.321718 24 C 2.458449 6.848664 8.758806 5.388414 5.515471 25 C 6.518713 1.322225 1.354964 12.060174 4.072521 26 C 3.738026 8.048936 9.870774 4.831503 6.806512 27 C 2.836379 6.658961 8.752517 4.834541 5.568435 28 C 4.875072 8.933348 10.844060 3.508623 7.908363 29 C 4.220651 7.700060 9.833868 3.510802 6.867618 30 C 5.067736 8.777250 10.827089 2.596134 7.934678 31 C 6.472091 9.932744 12.007834 1.157675 9.263670 32 H 3.327947 4.937272 5.916312 10.937768 2.141638 33 H 3.006871 2.718381 4.206237 9.438082 2.157383 34 H 3.968791 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326828 7.091063 9.249812 2.805835 36 H 4.026967 5.484567 6.791594 11.007362 2.764862 37 H 3.217808 6.406403 7.851373 10.085426 3.493748 38 H 3.786509 2.055907 4.156778 9.704306 1.936180 39 H 5.210823 3.594017 4.926227 11.438433 2.719753 40 H 7.578243 5.772064 5.174901 15.036629 4.716179 41 H 7.525479 5.220671 5.626737 13.909465 4.717079 42 H 6.379060 3.225955 2.153002 13.021797 3.915762 43 H 3.357013 7.311794 8.652283 7.729784 5.766775 44 H 7.255091 2.101720 2.149503 12.309413 4.911040 45 H 4.091181 8.448528 10.111723 5.636386 7.096120 46 H 2.459715 5.889107 8.046466 5.656262 4.778718 47 H 5.841218 9.893398 11.741457 3.485127 8.892299 48 H 4.856238 7.842382 10.040271 3.488462 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215918 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798659 2.529242 3.432122 6.006217 5.384728 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935918 5.541438 7.011362 5.306235 3.583362 25 C 5.598205 3.471736 4.012751 6.513956 6.175298 26 C 6.157351 6.691161 8.309990 6.564072 4.720330 27 C 5.214331 5.781993 7.010294 5.352233 4.120681 28 C 7.350061 7.825173 9.412485 7.635527 5.970014 29 C 6.577109 7.061078 8.283009 6.617968 5.506420 30 C 7.530211 7.986262 9.400741 7.658882 6.298235 31 C 8.913864 9.322475 10.708520 8.970372 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941355 2.862580 3.749760 6.234462 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458219 4.454669 4.800694 7.240615 7.035142 45 H 6.334898 6.869291 8.579237 6.860154 4.840882 46 H 4.563475 5.166536 6.154557 4.605441 3.714915 47 H 8.289810 8.737327 10.402407 8.606078 6.867348 48 H 7.047258 7.494794 8.532630 6.957083 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394971 4.195765 6.844029 4.125528 4.816350 22 C 6.639133 7.242884 1.368139 7.993693 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743038 1.474997 9.247841 9.114464 25 C 4.527838 4.169416 7.365619 5.127897 4.803183 26 C 9.115111 9.104218 2.508727 10.477584 10.471187 27 C 8.082064 7.508629 2.482250 9.381057 8.882710 28 C 10.308606 10.096286 3.779179 11.663067 11.475354 29 C 9.404234 8.678857 3.761690 10.685211 10.040848 30 C 10.438482 9.906805 4.267106 11.757776 11.281194 31 C 11.791815 11.131912 5.705548 13.095938 12.495377 32 H 2.764047 3.830455 4.316203 3.979250 4.793521 33 H 4.121998 4.472102 3.631378 5.449171 5.724150 34 H 2.942715 4.213792 4.647525 4.232425 5.214410 35 H 4.574240 3.785095 4.058064 5.594649 4.950627 36 H 3.412980 2.945403 5.332018 4.188500 3.798595 37 H 4.592680 4.580768 4.295302 5.549308 5.534435 38 H 3.968442 2.870967 4.904327 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325101 4.699118 7.065769 3.989991 5.210864 43 H 7.553111 8.277424 2.212197 8.898659 9.537211 44 H 5.402691 4.690325 8.109745 5.874961 5.208092 45 H 9.241002 9.497507 2.735849 10.605859 10.838472 46 H 7.309115 6.540177 2.667728 8.563906 7.903992 47 H 11.246877 11.131132 4.656919 12.609906 12.508634 48 H 9.742289 8.761511 4.632127 10.968204 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762546 8.816468 0.000000 24 C 7.899856 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226497 8.133912 0.000000 26 C 8.985705 3.027861 11.067653 1.400670 9.300704 27 C 8.054659 3.765415 9.706149 1.400365 7.938786 28 C 10.055037 4.409331 12.168896 2.421337 10.166394 29 C 9.230074 4.947538 10.940319 2.420662 8.932988 30 C 10.165376 5.206674 12.111590 2.792281 9.999261 31 C 11.424108 6.621080 13.388480 4.230740 11.113313 32 H 4.774786 4.233519 4.826067 5.696569 5.926727 33 H 3.249326 3.803001 6.104449 4.653484 3.886818 34 H 2.645640 4.415171 5.193471 5.933286 4.133565 35 H 6.317830 4.859053 5.719936 4.845697 6.504868 36 H 5.992172 5.799846 4.319983 6.366724 6.458009 37 H 6.879283 4.684981 5.937876 5.333971 7.534752 38 H 3.772077 5.613347 5.072849 5.600873 3.255331 39 H 4.693302 7.213740 3.374146 7.351670 4.260214 40 H 4.572983 8.508076 2.162195 9.974885 5.821321 41 H 5.656979 9.384785 2.140186 9.782838 5.324187 42 H 1.081181 6.834394 4.883691 8.236862 3.149607 43 H 7.532320 1.079745 9.785386 2.942396 8.471183 44 H 3.132568 8.540004 5.760984 8.749222 1.080316 45 H 9.138119 2.733509 11.313528 2.160887 9.675599 46 H 7.405606 4.024594 8.792398 2.144887 7.173952 47 H 10.932667 5.075904 13.164977 3.406416 11.105806 48 H 9.555038 5.889515 11.091890 3.405840 9.031055 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076388 7.523520 8.388891 33 H 5.760551 4.917495 6.853100 6.159325 7.024235 34 H 6.967842 6.392522 8.195945 7.711699 8.523442 35 H 6.165440 4.640009 7.103104 5.822120 6.956032 36 H 7.644281 6.331738 8.697799 7.564937 8.663199 37 H 6.465375 5.532842 7.557282 6.772876 7.691335 38 H 6.941314 5.232804 7.797634 6.318460 7.526731 39 H 8.742540 6.938322 9.626660 8.016567 9.304292 40 H 11.146383 10.215087 12.380334 11.546071 12.563446 41 H 11.163747 9.421691 12.094711 10.501224 11.793721 42 H 9.252988 8.554424 10.402836 9.785282 10.644421 43 H 2.922139 4.302867 4.253104 5.302098 5.281336 44 H 9.922123 8.409896 10.686353 9.294068 10.398802 45 H 1.084805 3.403079 2.134939 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348109 3.339765 0.000000 34 H 9.900886 2.572271 1.783362 0.000000 35 H 8.204476 3.061781 4.242457 4.689393 0.000000 36 H 9.946362 2.508469 4.738245 4.531343 1.778360 37 H 9.003843 2.491295 4.902255 4.834513 1.775070 38 H 8.704723 4.038027 2.551192 3.500766 3.436629 39 H 10.460694 4.280405 4.511957 4.671559 3.440650 40 H 13.928100 4.518467 6.127564 4.698529 6.484034 41 H 12.944109 5.765788 6.580099 6.222928 5.499923 42 H 11.950361 4.682617 3.642106 2.538436 6.704340 43 H 6.624269 5.171127 4.619710 5.177141 5.921571 44 H 11.423856 6.866483 4.775616 5.185165 7.119674 45 H 4.588547 6.831628 5.976343 6.978653 6.622327 46 H 4.604824 5.577367 4.406135 5.887861 3.796915 47 H 2.671638 8.955062 7.753292 9.039989 8.118699 48 H 2.672688 8.057873 6.640655 8.249666 6.050684 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609622 2.411441 0.000000 40 H 5.016275 6.225303 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217106 6.996836 4.581955 5.353543 4.200162 43 H 6.845621 5.663564 6.590813 8.268683 9.346256 44 H 7.142183 8.295277 3.774003 4.624580 6.596612 45 H 7.947803 6.665716 7.467765 9.247817 11.186739 46 H 5.509373 4.938263 4.305987 5.913611 9.449617 47 H 9.680469 8.464422 8.834283 10.687378 13.290137 48 H 7.817142 7.195405 6.406409 7.993930 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426376 7.483052 0.000000 44 H 5.531117 4.165461 9.326993 0.000000 45 H 11.601973 9.282952 2.275953 10.376328 0.000000 46 H 8.397912 7.972777 4.767861 7.614298 4.292868 47 H 13.148664 11.233776 4.712732 11.635817 2.464321 48 H 10.445790 10.201596 6.321610 9.276791 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184221562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2461 892. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000037 -0.000003013 -0.000001674 2 9 0.000000038 -0.000002342 -0.000000958 3 9 0.000000140 0.000001186 -0.000001140 4 8 0.000000027 0.000001327 0.000000428 5 7 -0.000000086 -0.000001188 0.000002508 6 7 0.000000098 -0.000000179 -0.000001069 7 7 -0.000000180 0.000000338 0.000003174 8 7 -0.000000207 -0.000001275 0.000004026 9 7 -0.000000020 0.000002647 0.000001236 10 6 0.000000043 0.000000042 -0.000000155 11 6 0.000000128 -0.000000432 -0.000001673 12 6 -0.000000073 -0.000001384 0.000001041 13 6 0.000000106 0.000000354 -0.000000363 14 6 0.000000207 0.000001005 -0.000002785 15 6 0.000000050 -0.000001033 -0.000001467 16 6 -0.000000053 -0.000000849 -0.000000792 17 6 -0.000000017 0.000001824 -0.000000335 18 6 0.000000079 -0.000001065 -0.000000961 19 6 0.000000049 -0.000000613 -0.000001104 20 6 0.000000043 0.000002128 -0.000000463 21 6 -0.000000407 -0.000001769 0.000002885 22 6 0.000000023 -0.000002625 -0.000001245 23 6 0.000000066 0.000000895 -0.000000916 24 6 -0.000000028 -0.000000285 -0.000000501 25 6 -0.000000342 0.000000163 0.000004344 26 6 -0.000000056 -0.000001106 -0.000000549 27 6 -0.000000001 0.000001243 0.000000124 28 6 0.000000030 -0.000000368 -0.000000007 29 6 -0.000000144 0.000002015 0.000000448 30 6 -0.000000046 0.000001218 0.000000431 31 6 0.000000133 0.000001999 0.000000796 32 1 0.000000109 -0.000001343 -0.000002203 33 1 -0.000000078 -0.000001336 0.000001434 34 1 -0.000000084 -0.000002455 0.000000581 35 1 0.000000174 0.000001916 -0.000002291 36 1 0.000000203 0.000001442 -0.000002999 37 1 0.000000250 0.000000656 -0.000003913 38 1 -0.000000102 0.000001492 0.000001547 39 1 0.000000061 0.000002784 0.000000079 40 1 0.000000070 -0.000001558 -0.000001414 41 1 0.000000085 0.000003296 -0.000000351 42 1 -0.000000182 -0.000003008 0.000002374 43 1 0.000000028 -0.000003559 -0.000001146 44 1 -0.000000287 0.000000957 0.000005171 45 1 0.000000033 -0.000002273 -0.000000986 46 1 0.000000042 0.000001849 0.000000120 47 1 0.000000028 -0.000000933 -0.000000179 48 1 0.000000009 0.000003216 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005171 RMS 0.000001476 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 0.000000032 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.55D-11 DEPred=-5.56D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.28142042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12557 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00001 -0.00001 1.05276 D12 3.12416 -0.00000 0.00000 -0.00001 -0.00001 3.12415 D13 1.96263 -0.00000 0.00000 -0.00002 -0.00002 1.96261 D14 -2.24569 -0.00000 0.00000 -0.00002 -0.00002 -2.24571 D15 -0.17430 -0.00000 0.00000 -0.00002 -0.00002 -0.17432 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12804 0.00000 0.00000 0.00001 0.00001 0.12806 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 -0.00000 0.00000 -0.00001 -0.00001 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 0.00000 0.00000 -0.00001 -0.00001 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00001 -0.00001 -2.97549 D34 -0.82686 -0.00000 0.00000 -0.00001 -0.00001 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00001 -0.00001 1.22359 D36 1.18433 0.00000 0.00000 -0.00001 -0.00001 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00001 -0.00001 -2.95023 D38 -0.89977 0.00000 0.00000 -0.00001 -0.00001 -0.89978 D39 1.29236 -0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 0.00000 0.00000 -0.00000 -0.00000 1.25912 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91259 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 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0.00000 0.00000 -0.00000 -0.00000 -2.26088 D66 0.88267 -0.00000 0.00000 -0.00000 -0.00000 0.88266 D67 -0.17236 0.00000 0.00000 -0.00000 -0.00000 -0.17237 D68 2.97118 -0.00000 0.00000 -0.00000 -0.00000 2.97118 D69 0.00876 -0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95276 0.00000 0.00000 0.00003 0.00003 -2.95272 D90 0.18919 0.00000 0.00000 0.00003 0.00003 0.18923 D91 0.19860 0.00000 0.00000 0.00004 0.00004 0.19864 D92 -2.94264 0.00000 0.00000 0.00004 0.00004 -2.94260 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000021 0.000004 NO Predicted change in Energy=-6.849612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571548 2.611224 2 9 0 -3.549529 -0.897134 1.751075 3 9 0 -6.947284 -0.978532 -1.464792 4 8 0 -0.786406 0.288447 -1.238351 5 7 0 -2.180534 2.002260 0.773493 6 7 0 1.563259 -1.046933 0.241370 7 7 0 -1.974245 2.736721 -0.338690 8 7 0 -3.798899 3.473437 0.762253 9 7 0 8.678231 0.816101 -1.719474 10 6 0 -1.504054 -0.188467 -0.127700 11 6 0 -0.870759 -1.550150 0.279590 12 6 0 -1.369843 0.828208 1.031408 13 6 0 -2.977504 -0.400396 -0.488769 14 6 0 -0.778382 -2.495457 -0.920785 15 6 0 0.492174 -1.365262 0.895450 16 6 0 -3.933658 -0.749689 0.462332 17 6 0 -3.426567 -0.254418 -1.801821 18 6 0 2.659916 -0.941215 1.072562 19 6 0 -5.271455 -0.949386 0.170826 20 6 0 -4.760797 -0.446787 -2.148063 21 6 0 -3.278503 2.444661 1.407122 22 6 0 2.403265 -1.186791 2.393784 23 6 0 -5.659411 -0.790784 -1.151159 24 6 0 3.963374 -0.574835 0.487430 25 6 0 -2.968144 3.607882 -0.299679 26 6 0 5.148925 -0.668171 1.227452 27 6 0 4.018639 -0.123104 -0.836921 28 6 0 6.363550 -0.309365 0.665064 29 6 0 5.229487 0.236638 -1.409428 30 6 0 6.405826 0.145851 -0.657938 31 6 0 7.664676 0.517207 -1.246631 32 1 0 -1.528605 -1.982807 1.041213 33 1 0 -0.322153 1.130800 1.103943 34 1 0 -1.694233 0.405383 1.982320 35 1 0 -0.109017 -2.071954 -1.670120 36 1 0 -1.764317 -2.646629 -1.366316 37 1 0 -0.385586 -3.463913 -0.603895 38 1 0 -1.010269 1.228982 -1.350732 39 1 0 -2.700450 0.008103 -2.562254 40 1 0 -5.980416 -1.215618 0.944446 41 1 0 -5.107662 -0.334441 -3.168018 42 1 0 -3.645474 1.993825 2.318731 43 1 0 3.080927 -1.154918 3.233787 44 1 0 -3.090152 4.364760 -1.060818 45 1 0 5.128725 -1.036462 2.247626 46 1 0 3.098639 -0.057517 -1.406020 47 1 0 7.280456 -0.384523 1.238708 48 1 0 5.271317 0.588758 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541205 4.239943 6.293880 0.000000 5 N 4.970441 3.352059 6.051194 2.988020 0.000000 6 N 2.561595 5.333128 8.680150 3.081192 4.857645 7 N 5.886837 4.478118 6.308908 2.866077 1.348681 8 N 7.036562 4.487967 5.889998 4.818889 2.187143 9 N 9.348776 12.825677 15.730298 9.491535 11.204224 10 C 3.804036 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567235 2.871543 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955746 4.168061 6.375920 2.801969 5.006602 15 C 1.746458 4.157716 7.814463 2.987077 4.300981 16 C 5.213302 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753661 3.643822 18 C 2.536445 6.246562 9.936692 4.327762 5.673045 19 C 6.521852 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142937 4.603376 21 C 5.810722 3.370364 5.781530 4.225912 1.342661 22 C 1.716613 5.994391 10.117546 5.053982 5.814344 23 C 7.468295 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625246 11.091284 5.126791 6.668647 25 C 7.005976 4.983850 6.182736 4.081634 2.085677 26 C 4.704224 8.717208 12.396079 6.497958 7.813978 27 C 4.970671 8.035796 11.017143 4.839316 6.748360 28 C 6.078994 9.989696 13.496754 7.423088 8.851934 29 C 6.288889 9.399220 12.237379 6.018548 7.924076 30 C 6.759238 10.295643 13.424634 7.217023 8.900609 31 C 8.193567 11.693802 14.689935 8.454182 10.159451 32 H 2.793055 2.401400 6.053983 3.302404 4.046905 33 H 3.272975 3.866168 7.412155 2.532081 2.078995 34 H 3.201762 2.278628 6.433688 3.348215 2.061011 35 H 4.394182 4.992183 6.928175 2.493346 5.182822 36 H 4.823990 3.995727 5.445676 3.096345 5.134606 37 H 3.898099 4.705823 7.069239 3.826669 5.915917 38 H 5.159394 4.537556 6.335161 0.973319 2.545548 39 H 6.413110 4.488340 4.495939 2.344115 3.920992 40 H 6.937548 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190556 2.588443 4.773348 5.437257 42 H 5.662990 2.947725 5.835401 4.871901 2.129291 43 H 2.453564 6.799106 11.075774 6.086016 6.610884 44 H 7.964191 5.983752 6.602380 4.685626 3.126261 45 H 4.431681 8.693565 12.633898 6.992582 8.051842 46 H 4.896165 7.407452 10.088225 3.904021 6.071460 47 H 6.783164 10.854209 14.494493 8.465398 9.768494 48 H 7.114330 9.875754 12.356783 6.181902 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212144 0.000000 8 N 7.032624 2.254814 0.000000 9 N 7.611742 10.911947 12.996121 0.000000 10 C 3.206491 2.970240 4.412241 10.354797 0.000000 11 C 2.485786 4.469588 5.834672 10.038855 1.555997 12 C 3.569790 2.425880 3.601388 10.417834 1.547634 13 C 4.644314 3.297052 4.152869 11.783491 1.531777 14 C 2.988663 5.398574 6.898103 10.051459 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509381 4.078724 4.235907 12.894639 2.562437 17 C 5.449869 3.632754 4.539825 12.152321 2.550115 18 C 1.380113 6.082294 7.829543 6.863216 4.398398 19 C 6.835774 4.971779 4.698890 14.187456 3.855052 20 C 6.786991 4.601458 4.976277 13.505037 3.841220 21 C 6.082176 2.198692 1.321003 12.465604 3.526714 22 C 2.314747 6.482511 7.927576 7.765672 4.756224 23 C 7.360144 5.165641 5.030530 14.438595 4.321718 24 C 2.458449 6.848664 8.758819 5.388414 5.515472 25 C 6.518715 1.322224 1.354964 12.060178 4.072518 26 C 3.738023 8.048953 9.870810 4.831504 6.806518 27 C 2.836382 6.658941 8.752507 4.834542 5.568429 28 C 4.875071 8.933364 10.844095 3.508624 7.908367 29 C 4.220654 7.700043 9.833861 3.510803 6.867613 30 C 5.067736 8.777251 10.827104 2.596135 7.934678 31 C 6.472092 9.932744 12.007850 1.157675 9.263670 32 H 3.327947 4.937274 5.916304 10.937768 2.141638 33 H 3.006881 2.718379 4.206241 9.438094 2.157383 34 H 3.968801 3.301610 3.915500 11.020888 2.200229 35 H 2.738790 5.326832 7.091052 9.249812 2.805834 36 H 4.026965 5.484573 6.791578 11.007362 2.764862 37 H 3.217804 6.406406 7.851362 10.085425 3.493748 38 H 3.786506 2.055908 4.156771 9.704301 1.936180 39 H 5.210818 3.594018 4.926203 11.438423 2.719753 40 H 7.578245 5.772072 5.174886 15.036631 4.716180 41 H 7.525474 5.220674 5.626706 13.909452 4.717079 42 H 6.379070 3.225955 2.153002 13.021821 3.915751 43 H 3.357013 7.311786 8.652292 7.729781 5.766773 44 H 7.255091 2.101720 2.149503 12.309413 4.911038 45 H 4.091176 8.448558 10.111775 5.636387 7.096127 46 H 2.459722 5.889067 8.046432 5.656262 4.778706 47 H 5.841216 9.893424 11.741506 3.485127 8.892306 48 H 4.856242 7.842352 10.040248 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862186 4.489378 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401307 5.874585 4.267434 2.215917 19 C 4.442845 4.372987 2.449217 4.875413 5.823869 20 C 4.716280 4.820085 2.436296 4.643585 6.140054 21 C 4.798653 2.529242 3.432105 6.006206 5.384731 22 C 3.914215 4.489168 6.154690 4.777222 2.434979 23 C 5.055182 5.077906 2.789944 5.175270 6.508504 24 C 4.935917 5.541447 7.011361 5.306233 3.583362 25 C 5.598202 3.471735 4.012746 6.513952 6.175296 26 C 6.157348 6.691182 8.309993 6.564059 4.720328 27 C 5.214334 5.781988 7.010287 5.352243 4.120682 28 C 7.350059 7.825193 9.412487 7.635516 5.970013 29 C 6.577112 7.061075 8.283003 6.617976 5.506422 30 C 7.530211 7.986271 9.400739 7.658880 6.298234 31 C 8.913864 9.322484 10.708518 8.970370 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178206 2.633804 34 H 2.720571 1.090066 2.898680 4.204958 3.016098 35 H 2.157289 4.159191 3.523906 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756337 3.746033 39 H 3.721827 3.918864 2.131424 3.557608 4.902519 40 H 5.163578 5.044023 3.425809 5.672586 6.474505 41 H 5.596007 5.740925 3.423491 5.335045 6.995178 42 H 4.941346 2.862579 3.749738 6.234447 5.516278 43 H 4.949678 5.347206 7.150617 5.826816 3.494812 44 H 6.458216 4.454669 4.800691 7.240612 7.035139 45 H 6.334892 6.869320 8.579242 6.860132 4.840877 46 H 4.563481 5.166516 6.154546 4.605463 3.714918 47 H 8.289807 8.737354 10.402412 8.606063 6.867346 48 H 7.047262 7.494784 8.532621 6.957099 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766021 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394956 4.195743 6.844042 4.125510 4.816326 22 C 6.639138 7.242883 1.368139 7.993699 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899007 7.743033 1.474997 9.247842 9.114459 25 C 4.527836 4.169406 7.365622 5.127894 4.803172 26 C 9.115118 9.104216 2.508727 10.477589 10.471184 27 C 8.082061 7.508620 2.482249 9.381053 8.882700 28 C 10.308612 10.096283 3.779179 11.663071 11.475350 29 C 9.404231 8.678847 3.761689 10.685207 10.040838 30 C 10.438483 9.906798 4.267105 11.757776 11.281186 31 C 11.791817 11.131905 5.705548 13.095937 12.495369 32 H 2.764048 3.830461 4.316203 3.979253 4.793527 33 H 4.121999 4.472100 3.631386 5.449172 5.724149 34 H 2.942716 4.213791 4.647537 4.232425 5.214409 35 H 4.574233 3.785091 4.058062 5.594641 4.950621 36 H 3.412971 2.945404 5.332017 4.188490 3.798595 37 H 4.592675 4.580769 4.295299 5.549302 5.534435 38 H 3.968443 2.870967 4.904321 5.021766 4.184542 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645637 1.082586 3.412064 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325077 4.699092 7.065786 3.989962 5.210833 43 H 7.553118 8.277423 2.212197 8.898666 9.537211 44 H 5.402691 4.690316 8.109745 5.874961 5.208083 45 H 9.241012 9.497506 2.735848 10.605867 10.838470 46 H 7.309107 6.540164 2.667727 8.563898 7.903979 47 H 11.246886 11.131131 4.656919 12.609913 12.508631 48 H 9.742283 8.761498 4.632127 10.968197 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814942 0.000000 23 C 4.762523 8.816472 0.000000 24 C 7.899872 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226490 8.133917 0.000000 26 C 8.985742 3.027862 11.067654 1.400670 9.300729 27 C 8.054653 3.765411 9.706142 1.400365 7.938767 28 C 10.055073 4.409332 12.168896 2.421337 10.166418 29 C 9.230071 4.947535 10.940311 2.420661 8.932972 30 C 10.165394 5.206673 12.111585 2.792280 9.999266 31 C 11.424126 6.621079 13.388475 4.230740 11.113319 32 H 4.774778 4.233520 4.826072 5.696569 5.926724 33 H 3.249332 3.803001 6.104449 4.653495 3.886818 34 H 2.645641 4.415179 5.193471 5.933299 4.133565 35 H 6.317821 4.859052 5.719929 4.845695 6.504863 36 H 5.992156 5.799846 4.319977 6.366722 6.458004 37 H 6.879273 4.684981 5.937874 5.333968 7.534748 38 H 3.772071 5.613339 5.072850 5.600868 3.255327 39 H 4.693282 7.213736 3.374145 7.351662 4.260201 40 H 4.572968 8.508085 2.162195 9.974889 5.821320 41 H 5.656954 9.384783 2.140186 9.782831 5.324173 42 H 1.081181 6.834412 4.883659 8.236883 3.149607 43 H 7.532332 1.079745 9.785390 2.942395 8.471181 44 H 3.132568 8.540001 5.760980 8.749223 1.080316 45 H 9.138170 2.733513 11.313531 2.160887 9.675638 46 H 7.405579 4.024589 8.792387 2.144887 7.173911 47 H 10.932715 5.075907 13.164978 3.406416 11.105842 48 H 9.555022 5.889511 11.091879 3.405840 9.031024 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144738 8.076386 7.523523 8.388892 33 H 5.760577 4.917490 6.853124 6.159323 7.024247 34 H 6.967866 6.392521 8.195968 7.711701 8.523455 35 H 6.165427 4.640020 7.103093 5.822130 6.956031 36 H 7.644269 6.331747 8.697789 7.564945 8.663197 37 H 6.465355 5.532857 7.557266 6.772888 7.691332 38 H 6.941318 5.232787 7.797637 6.318445 7.526726 39 H 8.742534 6.938310 9.626654 8.016554 9.304282 40 H 11.146391 10.215085 12.380341 11.546068 12.563448 41 H 11.163741 9.421680 12.094703 10.501211 11.793710 42 H 9.253030 8.554423 10.402877 9.785285 10.644444 43 H 2.922143 4.302861 4.253106 5.302092 5.281333 44 H 9.922145 8.409873 10.686374 9.294047 10.398803 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348121 3.339762 0.000000 34 H 9.900900 2.572268 1.783362 0.000000 35 H 8.204475 3.061781 4.242462 4.689395 0.000000 36 H 9.946361 2.508468 4.738247 4.531340 1.778360 37 H 9.003841 2.491295 4.902257 4.834513 1.775070 38 H 8.704719 4.038027 2.551191 3.500765 3.436632 39 H 10.460683 4.280411 4.511956 4.671558 3.440649 40 H 13.928102 4.518469 6.127565 4.698530 6.484025 41 H 12.944097 5.765794 6.580097 6.222926 5.499918 42 H 11.950385 4.682604 3.642113 2.538437 6.704328 43 H 6.624266 5.171129 4.619707 5.177148 5.921572 44 H 11.423858 6.866481 4.775616 5.185165 7.119670 45 H 4.588547 6.831621 5.976379 6.978686 6.622305 46 H 4.604824 5.577372 4.406113 5.887847 3.796942 47 H 2.671638 8.955058 7.753323 9.040019 8.118683 48 H 2.672689 8.057877 6.640644 8.249660 6.050702 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058466 4.609626 2.411439 0.000000 40 H 5.016263 6.225296 5.995521 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505784 4.295408 42 H 6.217083 6.996822 4.581948 5.353520 4.200135 43 H 6.845622 5.663566 6.590803 8.268678 9.346267 44 H 7.142180 8.295274 3.773999 4.624569 6.596614 45 H 7.947782 6.665682 7.467775 9.247813 11.186750 46 H 5.509394 4.938295 4.305956 5.913596 9.449610 47 H 9.680454 8.464397 8.834292 10.687373 13.290147 48 H 7.817158 7.195428 6.406388 7.993915 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137038 0.000000 43 H 10.426375 7.483073 0.000000 44 H 5.531106 4.165461 9.326987 0.000000 45 H 11.601967 9.283009 2.275966 10.376364 0.000000 46 H 8.397899 7.972756 4.767852 7.614252 4.292868 47 H 13.148657 11.233829 4.712737 11.635850 2.464323 48 H 10.445775 10.201586 6.321602 9.276753 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187528526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3236 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000022 -0.000002962 -0.000001724 2 9 0.000000018 -0.000002308 -0.000000976 3 9 0.000000032 0.000001152 -0.000001166 4 8 -0.000000059 0.000001371 0.000000397 5 7 -0.000000489 -0.000001052 0.000002237 6 7 -0.000000006 -0.000000152 -0.000000969 7 7 -0.000000134 0.000000111 0.000003343 8 7 -0.000000286 -0.000001091 0.000004242 9 7 -0.000000152 0.000002473 0.000001273 10 6 0.000000038 -0.000000004 -0.000000057 11 6 0.000000061 -0.000000386 -0.000001734 12 6 -0.000000052 -0.000001231 0.000001089 13 6 -0.000000066 0.000000308 -0.000000549 14 6 0.000000156 0.000000924 -0.000002847 15 6 0.000000291 -0.000001046 -0.000001453 16 6 0.000000162 -0.000000840 -0.000000746 17 6 0.000000057 0.000001834 -0.000000260 18 6 -0.000000141 -0.000001050 -0.000000933 19 6 -0.000000036 -0.000000620 -0.000001128 20 6 0.000000092 0.000002137 -0.000000508 21 6 0.000000102 -0.000002027 0.000002932 22 6 0.000000121 -0.000002737 -0.000001140 23 6 0.000000149 0.000000949 -0.000000885 24 6 0.000000143 -0.000000327 -0.000000343 25 6 -0.000000237 0.000000007 0.000004222 26 6 0.000000163 -0.000000994 -0.000000586 27 6 -0.000000013 0.000001284 -0.000000136 28 6 -0.000000230 -0.000000404 0.000000017 29 6 0.000000063 0.000001960 0.000000530 30 6 -0.000000032 0.000001143 0.000000344 31 6 0.000000133 0.000002263 0.000000835 32 1 0.000000112 -0.000001334 -0.000002187 33 1 -0.000000112 -0.000001311 0.000001455 34 1 -0.000000107 -0.000002487 0.000000575 35 1 0.000000191 0.000001939 -0.000002290 36 1 0.000000226 0.000001439 -0.000002981 37 1 0.000000260 0.000000668 -0.000003930 38 1 -0.000000051 0.000001492 0.000001551 39 1 0.000000045 0.000002758 0.000000116 40 1 0.000000074 -0.000001569 -0.000001361 41 1 0.000000076 0.000003294 -0.000000369 42 1 -0.000000252 -0.000002917 0.000002338 43 1 0.000000019 -0.000003573 -0.000001184 44 1 -0.000000357 0.000001041 0.000005126 45 1 0.000000031 -0.000002233 -0.000000984 46 1 0.000000022 0.000001832 0.000000095 47 1 0.000000021 -0.000000919 -0.000000151 48 1 -0.000000023 0.000003196 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005126 RMS 0.000001475 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 0.000000051 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.64D-11 DEPred=-6.85D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.05288529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27002 0.72998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.020137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571563 2.611218 2 9 0 -3.549526 -0.897135 1.751074 3 9 0 -6.947288 -0.978528 -1.464786 4 8 0 -0.786409 0.288445 -1.238357 5 7 0 -2.180530 2.002257 0.773493 6 7 0 1.563258 -1.046934 0.241368 7 7 0 -1.974244 2.736718 -0.338691 8 7 0 -3.798883 3.473447 0.762267 9 7 0 8.678229 0.816108 -1.719468 10 6 0 -1.504054 -0.188470 -0.127705 11 6 0 -0.870760 -1.550154 0.279583 12 6 0 -1.369839 0.828203 1.031404 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778383 -2.495458 -0.920795 15 6 0 0.492172 -1.365267 0.895444 16 6 0 -3.933658 -0.749689 0.462332 17 6 0 -3.426571 -0.254418 -1.801822 18 6 0 2.659914 -0.941219 1.072561 19 6 0 -5.271456 -0.949384 0.170829 20 6 0 -4.760802 -0.446784 -2.148061 21 6 0 -3.278489 2.444666 1.407131 22 6 0 2.403262 -1.186804 2.393781 23 6 0 -5.659414 -0.790781 -1.151155 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968137 3.607886 -0.299671 26 6 0 5.148919 -0.668143 1.227462 27 6 0 4.018642 -0.123128 -0.836928 28 6 0 6.363544 -0.309335 0.665076 29 6 0 5.229490 0.236616 -1.409433 30 6 0 6.405825 0.145856 -0.657934 31 6 0 7.664674 0.517214 -1.246626 32 1 0 -1.528607 -1.982812 1.041205 33 1 0 -0.322149 1.130794 1.103938 34 1 0 -1.694229 0.405378 1.982316 35 1 0 -0.109017 -2.071954 -1.670127 36 1 0 -1.764318 -2.646628 -1.366326 37 1 0 -0.385588 -3.463915 -0.603907 38 1 0 -1.010271 1.228980 -1.350736 39 1 0 -2.700455 0.008104 -2.562255 40 1 0 -5.980415 -1.215616 0.944450 41 1 0 -5.107669 -0.334438 -3.168015 42 1 0 -3.645456 1.993833 2.318743 43 1 0 3.080924 -1.154937 3.233785 44 1 0 -3.090146 4.364765 -1.060809 45 1 0 5.128716 -1.036414 2.247644 46 1 0 3.098645 -0.057561 -1.406035 47 1 0 7.280446 -0.384472 1.238728 48 1 0 5.271323 0.588717 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970443 3.352058 6.051194 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081194 4.857640 7 N 5.886841 4.478116 6.308906 2.866076 1.348681 8 N 7.036562 4.487974 5.890017 4.818894 2.187143 9 N 9.348777 12.825672 15.730301 9.491536 11.204215 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567237 2.871542 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168064 6.375923 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987079 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246557 9.936692 4.327766 5.673040 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603377 21 C 5.810721 3.370370 5.781544 4.225916 1.342661 22 C 1.716613 5.994386 10.117544 5.053987 5.814343 23 C 7.468292 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625241 11.091285 5.126794 6.668640 25 C 7.005979 4.983852 6.182744 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497957 7.813959 27 C 4.970672 8.035795 11.017147 4.839323 6.748366 28 C 6.078994 9.989687 13.496754 7.423087 8.851915 29 C 6.288891 9.399219 12.237383 6.018553 7.924080 30 C 6.759238 10.295638 13.424636 7.217024 8.900600 31 C 8.193568 11.693797 14.689938 8.454183 10.159442 32 H 2.793054 2.401400 6.053980 3.302403 4.046906 33 H 3.272979 3.866167 7.412155 2.532082 2.078995 34 H 3.201763 2.278627 6.433687 3.348215 2.061011 35 H 4.394181 4.992186 6.928181 2.493344 5.182821 36 H 4.823988 3.995732 5.445680 3.096342 5.134607 37 H 3.898096 4.705826 7.069241 3.826668 5.915918 38 H 5.159398 4.537556 6.335161 0.973319 2.545548 39 H 6.413111 4.488340 4.495939 2.344114 3.920993 40 H 6.937542 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773348 5.437258 42 H 5.662988 2.947736 5.835419 4.871906 2.129291 43 H 2.453563 6.799100 11.075772 6.086022 6.610885 44 H 7.964194 5.983754 6.602387 4.685628 3.126261 45 H 4.431680 8.693554 12.633897 6.992579 8.051815 46 H 4.896167 7.407456 10.088230 3.904033 6.071480 47 H 6.783164 10.854198 14.494492 8.465395 9.768469 48 H 7.114331 9.875756 12.356788 6.181909 8.235086 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911942 12.996107 0.000000 10 C 3.206490 2.970239 4.412247 10.354795 0.000000 11 C 2.485786 4.469587 5.834677 10.038854 1.555997 12 C 3.569784 2.425880 3.601389 10.417827 1.547634 13 C 4.644314 3.297051 4.152881 11.783491 1.531777 14 C 2.988666 5.398573 6.898111 10.051460 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509379 4.078722 4.235918 12.894637 2.562437 17 C 5.449871 3.632753 4.539839 12.152324 2.550115 18 C 1.380113 6.082292 7.829535 6.863216 4.398397 19 C 6.835773 4.971777 4.698904 14.187455 3.855052 20 C 6.786993 4.601457 4.976295 13.505041 3.841220 21 C 6.082170 2.198692 1.321003 12.465590 3.526719 22 C 2.314747 6.482514 7.927571 7.765674 4.756225 23 C 7.360144 5.165639 5.030547 14.438597 4.321718 24 C 2.458449 6.848660 8.758808 5.388414 5.515471 25 C 6.518712 1.322225 1.354964 12.060169 4.072521 26 C 3.738025 8.048936 9.870782 4.831504 6.806513 27 C 2.836380 6.658952 8.752512 4.834542 5.568432 28 C 4.875072 8.933348 10.844068 3.508624 7.908363 29 C 4.220652 7.700050 9.833863 3.510803 6.867615 30 C 5.067735 8.777245 10.827091 2.596135 7.934677 31 C 6.472091 9.932738 12.007835 1.157675 9.263669 32 H 3.327947 4.937273 5.916310 10.937768 2.141638 33 H 3.006873 2.718380 4.206238 9.438085 2.157383 34 H 3.968795 3.301610 3.915499 11.020880 2.200229 35 H 2.738792 5.326830 7.091059 9.249813 2.805835 36 H 4.026967 5.484570 6.791589 11.007363 2.764862 37 H 3.217808 6.406404 7.851370 10.085428 3.493748 38 H 3.786506 2.055907 4.156775 9.704301 1.936180 39 H 5.210821 3.594017 4.926215 11.438427 2.719753 40 H 7.578243 5.772070 5.174899 15.036629 4.716180 41 H 7.525477 5.220672 5.626724 13.909458 4.717079 42 H 6.379063 3.225955 2.153002 13.021805 3.915757 43 H 3.357013 7.311791 8.652287 7.729784 5.766775 44 H 7.255089 2.101720 2.149503 12.309404 4.911041 45 H 4.091180 8.448533 10.111737 5.636387 7.096121 46 H 2.459717 5.889093 8.046455 5.656262 4.778713 47 H 5.841218 9.893400 11.741469 3.485127 8.892300 48 H 4.856239 7.842369 10.040262 3.488462 7.199240 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401302 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823868 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798657 2.529242 3.432116 6.006213 5.384729 22 C 3.914215 4.489167 6.154690 4.777222 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541441 7.011361 5.306234 3.583362 25 C 5.598204 3.471736 4.012751 6.513955 6.175297 26 C 6.157350 6.691166 8.309990 6.564068 4.720329 27 C 5.214331 5.781991 7.010290 5.352235 4.120681 28 C 7.350060 7.825178 9.412485 7.635524 5.970014 29 C 6.577110 7.061077 8.283006 6.617970 5.506420 30 C 7.530211 7.986264 9.400739 7.658881 6.298234 31 C 8.913864 9.322477 10.708518 8.970372 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016095 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746035 39 H 3.721827 3.918864 2.131424 3.557608 4.902520 40 H 5.163578 5.044022 3.425809 5.672590 6.474503 41 H 5.596007 5.740926 3.423491 5.335047 6.995180 42 H 4.941351 2.862580 3.749750 6.234456 5.516276 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035140 45 H 6.334897 6.869299 8.579238 6.860148 4.840881 46 H 4.563476 5.166530 6.154552 4.605447 3.714916 47 H 8.289809 8.737334 10.402408 8.606075 6.867348 48 H 7.047258 7.494790 8.532626 6.957087 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195755 6.844033 4.125523 4.816340 22 C 6.639135 7.242884 1.368139 7.993696 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527840 4.169413 7.365618 5.127900 4.803180 26 C 9.115113 9.104217 2.508727 10.477585 10.471186 27 C 8.082062 7.508625 2.482249 9.381054 8.882705 28 C 10.308607 10.096284 3.779179 11.663068 11.475351 29 C 9.404232 8.678852 3.761690 10.685208 10.040843 30 C 10.438481 9.906800 4.267105 11.757775 11.281190 31 C 11.791815 11.131908 5.705548 13.095936 12.495373 32 H 2.764047 3.830459 4.316203 3.979252 4.793525 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942715 4.213791 4.647531 4.232424 5.214409 35 H 4.574237 3.785095 4.058063 5.594645 4.950626 36 H 3.412976 2.945405 5.332018 4.188496 3.798597 37 H 4.592677 4.580770 4.295302 5.549305 5.534436 38 H 3.968443 2.870967 4.904323 5.021766 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325092 4.699106 7.065776 3.989980 5.210849 43 H 7.553114 8.277424 2.212197 8.898662 9.537212 44 H 5.402695 4.690323 8.109742 5.874966 5.208091 45 H 9.241005 9.497506 2.735849 10.605862 10.838471 46 H 7.309112 6.540171 2.667728 8.563903 7.903986 47 H 11.246880 11.131131 4.656919 12.609908 12.508632 48 H 9.742286 8.761505 4.632127 10.968200 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762537 8.816470 0.000000 24 C 7.899860 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226497 8.133910 0.000000 26 C 8.985715 3.027861 11.067653 1.400670 9.300707 27 C 8.054656 3.765414 9.706146 1.400365 7.938777 28 C 10.055047 4.409331 12.168895 2.421337 10.166396 29 C 9.230072 4.947538 10.940314 2.420662 8.932978 30 C 10.165380 5.206674 12.111587 2.792281 9.999258 31 C 11.424112 6.621080 13.388477 4.230741 11.113309 32 H 4.774783 4.233519 4.826070 5.696569 5.926727 33 H 3.249328 3.803001 6.104449 4.653487 3.886818 34 H 2.645641 4.415176 5.193470 5.933292 4.133565 35 H 6.317826 4.859052 5.719934 4.845696 6.504867 36 H 5.992166 5.799846 4.319981 6.366723 6.458008 37 H 6.879279 4.684981 5.937876 5.333971 7.534752 38 H 3.772074 5.613343 5.072850 5.600868 3.255329 39 H 4.693292 7.213739 3.374146 7.351666 4.260208 40 H 4.572979 8.508080 2.162195 9.974886 5.821325 41 H 5.656968 9.384785 2.140186 9.782835 5.324182 42 H 1.081181 6.834403 4.883677 8.236870 3.149607 43 H 7.532326 1.079745 9.785388 2.942396 8.471182 44 H 3.132568 8.540002 5.760986 8.749217 1.080316 45 H 9.138134 2.733510 11.313529 2.160887 9.675606 46 H 7.405598 4.024593 8.792393 2.144887 7.173937 47 H 10.932680 5.075905 13.164977 3.406416 11.105811 48 H 9.555032 5.889514 11.091884 3.405840 9.031042 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523520 8.388891 33 H 5.760557 4.917494 6.853106 6.159325 7.024238 34 H 6.967850 6.392523 8.195953 7.711701 8.523447 35 H 6.165436 4.640012 7.103101 5.822123 6.956032 36 H 7.644278 6.331740 8.697797 7.564939 8.663199 37 H 6.465371 5.532847 7.557279 6.772880 7.691336 38 H 6.941311 5.232796 7.797631 6.318452 7.526726 39 H 8.742537 6.938317 9.626656 8.016561 9.304287 40 H 11.146385 10.215085 12.380335 11.546069 12.563446 41 H 11.163744 9.421686 12.094707 10.501217 11.793715 42 H 9.253002 8.554424 10.402849 9.785283 10.644429 43 H 2.922140 4.302866 4.253105 5.302097 5.281335 44 H 9.922124 8.409885 10.686353 9.294056 10.398796 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348112 3.339763 0.000000 34 H 9.900891 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242459 4.689393 0.000000 36 H 9.946362 2.508469 4.738246 4.531341 1.778360 37 H 9.003844 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500765 3.436631 39 H 10.460688 4.280409 4.511956 4.671557 3.440652 40 H 13.928100 4.518467 6.127565 4.698528 6.484030 41 H 12.944103 5.765792 6.580098 6.222926 5.499923 42 H 11.950368 4.682612 3.642109 2.538436 6.704335 43 H 6.624269 5.171127 4.619710 5.177146 5.921571 44 H 11.423849 6.866484 4.775616 5.185165 7.119673 45 H 4.588547 6.831626 5.976352 6.978664 6.622321 46 H 4.604824 5.577368 4.406130 5.887858 3.796922 47 H 2.671638 8.955061 7.753299 9.039999 8.118695 48 H 2.672689 8.057873 6.640652 8.249665 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058463 4.609626 2.411440 0.000000 40 H 5.016269 6.225299 5.995520 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217097 6.996830 4.581952 5.353531 4.200152 43 H 6.845621 5.663564 6.590809 8.268681 9.346261 44 H 7.142184 8.295277 3.774001 4.624576 6.596618 45 H 7.947798 6.665708 7.467765 9.247815 11.186743 46 H 5.509378 4.938273 4.305976 5.913604 9.449613 47 H 9.680465 8.464417 8.834282 10.687375 13.290140 48 H 7.817146 7.195412 6.406400 7.993922 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137054 0.000000 43 H 10.426376 7.483063 0.000000 44 H 5.531114 4.165461 9.326990 0.000000 45 H 11.601971 9.282971 2.275956 10.376333 0.000000 46 H 8.397906 7.972771 4.767859 7.614281 4.292868 47 H 13.148661 11.233793 4.712733 11.635819 2.464322 48 H 10.445782 10.201593 6.321608 9.276774 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185169512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3377 2496. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000002986 -0.000001722 2 9 0.000000019 -0.000002314 -0.000000996 3 9 0.000000087 0.000001169 -0.000001159 4 8 -0.000000001 0.000001343 0.000000453 5 7 -0.000000129 -0.000001157 0.000002481 6 7 0.000000085 -0.000000240 -0.000001060 7 7 -0.000000089 0.000000327 0.000003239 8 7 -0.000000230 -0.000001290 0.000004014 9 7 -0.000000008 0.000002620 0.000001223 10 6 -0.000000003 -0.000000013 -0.000000119 11 6 0.000000107 -0.000000406 -0.000001705 12 6 -0.000000054 -0.000001353 0.000001056 13 6 0.000000023 0.000000335 -0.000000376 14 6 0.000000184 0.000000995 -0.000002793 15 6 0.000000015 -0.000001020 -0.000001426 16 6 0.000000035 -0.000000859 -0.000000843 17 6 0.000000061 0.000001832 -0.000000227 18 6 0.000000092 -0.000001076 -0.000000903 19 6 0.000000079 -0.000000603 -0.000001085 20 6 0.000000047 0.000002128 -0.000000501 21 6 -0.000000310 -0.000001767 0.000002869 22 6 0.000000035 -0.000002608 -0.000001225 23 6 0.000000072 0.000000905 -0.000000875 24 6 0.000000016 -0.000000299 -0.000000496 25 6 -0.000000404 0.000000113 0.000004365 26 6 -0.000000002 -0.000001106 -0.000000583 27 6 0.000000048 0.000001295 0.000000082 28 6 0.000000035 -0.000000354 -0.000000201 29 6 0.000000029 0.000002046 0.000000559 30 6 0.000000037 0.000001222 0.000000380 31 6 -0.000000166 0.000001966 0.000000952 32 1 0.000000122 -0.000001340 -0.000002225 33 1 -0.000000115 -0.000001308 0.000001434 34 1 -0.000000085 -0.000002451 0.000000567 35 1 0.000000178 0.000001917 -0.000002297 36 1 0.000000213 0.000001439 -0.000002996 37 1 0.000000259 0.000000655 -0.000003923 38 1 -0.000000071 0.000001511 0.000001527 39 1 0.000000044 0.000002765 0.000000072 40 1 0.000000068 -0.000001561 -0.000001411 41 1 0.000000076 0.000003294 -0.000000373 42 1 -0.000000201 -0.000003017 0.000002371 43 1 0.000000015 -0.000003555 -0.000001160 44 1 -0.000000294 0.000000964 0.000005152 45 1 0.000000036 -0.000002316 -0.000000989 46 1 0.000000021 0.000001900 0.000000132 47 1 -0.000000007 -0.000000987 -0.000000201 48 1 -0.000000015 0.000003245 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000077 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.18D-11 DEPred=-2.02D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.32136672D-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: 0.37876 0.62124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.270864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571554 2.611220 2 9 0 -3.549527 -0.897130 1.751076 3 9 0 -6.947286 -0.978533 -1.464786 4 8 0 -0.786409 0.288446 -1.238357 5 7 0 -2.180532 2.002259 0.773492 6 7 0 1.563259 -1.046933 0.241368 7 7 0 -1.974248 2.736718 -0.338694 8 7 0 -3.798891 3.473443 0.762261 9 7 0 8.678232 0.816103 -1.719468 10 6 0 -1.504054 -0.188468 -0.127704 11 6 0 -0.870760 -1.550151 0.279585 12 6 0 -1.369840 0.828207 1.031404 13 6 0 -2.977506 -0.400396 -0.488770 14 6 0 -0.778382 -2.495456 -0.920791 15 6 0 0.492173 -1.365264 0.895446 16 6 0 -3.933658 -0.749688 0.462333 17 6 0 -3.426570 -0.254421 -1.801822 18 6 0 2.659915 -0.941217 1.072561 19 6 0 -5.271455 -0.949384 0.170830 20 6 0 -4.760800 -0.446789 -2.148061 21 6 0 -3.278494 2.444665 1.407128 22 6 0 2.403263 -1.186797 2.393782 23 6 0 -5.659413 -0.790785 -1.151155 24 6 0 3.963373 -0.574835 0.487431 25 6 0 -2.968143 3.607882 -0.299677 26 6 0 5.148923 -0.668163 1.227456 27 6 0 4.018641 -0.123110 -0.836922 28 6 0 6.363548 -0.309356 0.665070 29 6 0 5.229489 0.236633 -1.409427 30 6 0 6.405826 0.145853 -0.657934 31 6 0 7.664677 0.517211 -1.246626 32 1 0 -1.528606 -1.982809 1.041207 33 1 0 -0.322150 1.130799 1.103937 34 1 0 -1.694229 0.405382 1.982317 35 1 0 -0.109017 -2.071953 -1.670125 36 1 0 -1.764317 -2.646628 -1.366322 37 1 0 -0.385586 -3.463913 -0.603902 38 1 0 -1.010271 1.228981 -1.350737 39 1 0 -2.700454 0.008098 -2.562256 40 1 0 -5.980415 -1.215614 0.944451 41 1 0 -5.107667 -0.334446 -3.168016 42 1 0 -3.645460 1.993832 2.318740 43 1 0 3.080925 -1.154926 3.233786 44 1 0 -3.090154 4.364760 -1.060816 45 1 0 5.128721 -1.036449 2.247632 46 1 0 3.098642 -0.057529 -1.406024 47 1 0 7.280452 -0.384508 1.238716 48 1 0 5.271321 0.588748 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541208 4.239943 6.293880 0.000000 5 N 4.970442 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333126 8.680151 3.081194 4.857643 7 N 5.886840 4.478113 6.308906 2.866076 1.348681 8 N 7.036561 4.487967 5.890010 4.818892 2.187143 9 N 9.348776 12.825674 15.730302 9.491538 11.204220 10 C 3.804037 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567236 2.871541 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955745 4.168065 6.375921 2.801968 5.006602 15 C 1.746458 4.157715 7.814462 2.987079 4.300981 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246559 9.936692 4.327766 5.673043 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363719 4.107707 2.351667 4.142937 4.603379 21 C 5.810720 3.370365 5.781541 4.225915 1.342661 22 C 1.716613 5.994388 10.117544 5.053986 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625244 11.091286 5.126795 6.668644 25 C 7.005978 4.983847 6.182739 4.081635 2.085677 26 C 4.704224 8.717203 12.396079 6.497961 7.813971 27 C 4.970671 8.035795 11.017147 4.839321 6.748360 28 C 6.078994 9.989692 13.496755 7.423091 8.851927 29 C 6.288890 9.399219 12.237384 6.018552 7.924076 30 C 6.759238 10.295640 13.424637 7.217026 8.900605 31 C 8.193567 11.693799 14.689939 8.454185 10.159447 32 H 2.793055 2.401402 6.053980 3.302403 4.046906 33 H 3.272979 3.866167 7.412156 2.532080 2.078995 34 H 3.201761 2.278627 6.433689 3.348215 2.061011 35 H 4.394182 4.992187 6.928178 2.493344 5.182822 36 H 4.823989 3.995733 5.445678 3.096343 5.134607 37 H 3.898098 4.705828 7.069240 3.826668 5.915918 38 H 5.159397 4.537555 6.335161 0.973319 2.545548 39 H 6.413110 4.488340 4.495939 2.344115 3.920996 40 H 6.937543 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662986 2.947730 5.835417 4.871905 2.129291 43 H 2.453563 6.799101 11.075772 6.086021 6.610884 44 H 7.964193 5.983749 6.602381 4.685627 3.126261 45 H 4.431681 8.693559 12.633898 6.992584 8.051833 46 H 4.896165 7.407453 10.088230 3.904027 6.071465 47 H 6.783164 10.854204 14.494493 8.465400 9.768485 48 H 7.114330 9.875754 12.356788 6.181906 8.235076 6 7 8 9 10 6 N 0.000000 7 N 5.212144 0.000000 8 N 7.032622 2.254814 0.000000 9 N 7.611742 10.911948 12.996115 0.000000 10 C 3.206491 2.970238 4.412245 10.354797 0.000000 11 C 2.485786 4.469587 5.834674 10.038855 1.555997 12 C 3.569786 2.425880 3.601388 10.417830 1.547634 13 C 4.644314 3.297050 4.152876 11.783493 1.531777 14 C 2.988665 5.398573 6.898108 10.051460 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509380 4.078720 4.235912 12.894639 2.562437 17 C 5.449870 3.632753 4.539836 12.152326 2.550115 18 C 1.380113 6.082295 7.829539 6.863216 4.398398 19 C 6.835774 4.971775 4.698897 14.187457 3.855052 20 C 6.786993 4.601457 4.976290 13.505042 3.841220 21 C 6.082172 2.198692 1.321003 12.465597 3.526718 22 C 2.314747 6.482515 7.927572 7.765673 4.756225 23 C 7.360144 5.165638 5.030541 14.438599 4.321718 24 C 2.458449 6.848665 8.758814 5.388414 5.515472 25 C 6.518715 1.322224 1.354964 12.060178 4.072519 26 C 3.738024 8.048951 9.870799 4.831504 6.806517 27 C 2.836382 6.658946 8.752507 4.834542 5.568431 28 C 4.875071 8.933361 10.844085 3.508624 7.908367 29 C 4.220653 7.700047 9.833860 3.510803 6.867615 30 C 5.067736 8.777251 10.827098 2.596135 7.934679 31 C 6.472092 9.932745 12.007844 1.157675 9.263671 32 H 3.327948 4.937273 5.916307 10.937768 2.141638 33 H 3.006876 2.718380 4.206239 9.438088 2.157383 34 H 3.968796 3.301610 3.915499 11.020882 2.200229 35 H 2.738792 5.326830 7.091056 9.249813 2.805834 36 H 4.026966 5.484570 6.791584 11.007363 2.764862 37 H 3.217805 6.406404 7.851366 10.085426 3.493748 38 H 3.786507 2.055908 4.156774 9.704304 1.936180 39 H 5.210820 3.594019 4.926214 11.438429 2.719753 40 H 7.578245 5.772068 5.174891 15.036631 4.716180 41 H 7.525476 5.220673 5.626721 13.909459 4.717079 42 H 6.379065 3.225955 2.153002 13.021810 3.915756 43 H 3.357013 7.311791 8.652289 7.729782 5.766774 44 H 7.255092 2.101720 2.149503 12.309415 4.911038 45 H 4.091177 8.448553 10.111761 5.636387 7.096126 46 H 2.459720 5.889076 8.046439 5.656262 4.778709 47 H 5.841217 9.893419 11.741492 3.485127 8.892305 48 H 4.856241 7.842358 10.040251 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489377 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401304 5.874586 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716279 4.820086 2.436296 4.643585 6.140054 21 C 4.798656 2.529242 3.432113 6.006211 5.384729 22 C 3.914215 4.489167 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175272 6.508504 24 C 4.935917 5.541444 7.011362 5.306234 3.583362 25 C 5.598203 3.471735 4.012747 6.513953 6.175297 26 C 6.157349 6.691176 8.309992 6.564062 4.720328 27 C 5.214333 5.781987 7.010290 5.352241 4.120682 28 C 7.350060 7.825186 9.412487 7.635519 5.970013 29 C 6.577112 7.061074 8.283005 6.617975 5.506421 30 C 7.530211 7.986267 9.400741 7.658881 6.298234 31 C 8.913864 9.322480 10.708520 8.970372 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746035 39 H 3.721825 3.918865 2.131424 3.557605 4.902519 40 H 5.163578 5.044023 3.425809 5.672590 6.474503 41 H 5.596005 5.740927 3.423491 5.335044 6.995178 42 H 4.941349 2.862580 3.749748 6.234454 5.516276 43 H 4.949678 5.347206 7.150617 5.826816 3.494812 44 H 6.458217 4.454669 4.800691 7.240612 7.035141 45 H 6.334893 6.869312 8.579241 6.860137 4.840879 46 H 4.563480 5.166518 6.154550 4.605459 3.714918 47 H 8.289808 8.737346 10.402411 8.606067 6.867346 48 H 7.047262 7.494783 8.532625 6.957097 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394962 4.195754 6.844036 4.125518 4.816338 22 C 6.639136 7.242883 1.368139 7.993696 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743035 1.474997 9.247842 9.114462 25 C 4.527835 4.169410 7.365622 5.127894 4.803177 26 C 9.115116 9.104218 2.508727 10.477587 10.471186 27 C 8.082061 7.508624 2.482249 9.381054 8.882704 28 C 10.308610 10.096285 3.779179 11.663070 11.475352 29 C 9.404232 8.678851 3.761690 10.685209 10.040843 30 C 10.438483 9.906801 4.267105 11.757776 11.281190 31 C 11.791816 11.131909 5.705548 13.095938 12.495373 32 H 2.764047 3.830458 4.316203 3.979252 4.793524 33 H 4.121999 4.472101 3.631383 5.449172 5.724150 34 H 2.942716 4.213793 4.647532 4.232426 5.214411 35 H 4.574236 3.785092 4.058063 5.594644 4.950623 36 H 3.412975 2.945403 5.332017 4.188495 3.798594 37 H 4.592678 4.580767 4.295300 5.549305 5.534434 38 H 3.968443 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325088 4.699105 7.065779 3.989975 5.210848 43 H 7.553115 8.277423 2.212197 8.898663 9.537211 44 H 5.402690 4.690319 8.109746 5.874960 5.208087 45 H 9.241009 9.497508 2.735848 10.605865 10.838471 46 H 7.309109 6.540169 2.667728 8.563901 7.903985 47 H 11.246884 11.131133 4.656919 12.609911 12.508633 48 H 9.742285 8.761504 4.632127 10.968200 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762534 8.816470 0.000000 24 C 7.899865 2.538231 9.763689 0.000000 25 C 2.088677 7.687371 5.226492 8.133916 0.000000 26 C 8.985730 3.027862 11.067654 1.400670 9.300724 27 C 8.054651 3.765412 9.706146 1.400365 7.938771 28 C 10.055061 4.409332 12.168896 2.421337 10.166413 29 C 9.230068 4.947536 10.940315 2.420662 8.932975 30 C 10.165386 5.206673 12.111588 2.792280 9.999265 31 C 11.424118 6.621079 13.388478 4.230740 11.113317 32 H 4.774781 4.233519 4.826069 5.696569 5.926725 33 H 3.249329 3.803002 6.104449 4.653491 3.886818 34 H 2.645641 4.415175 5.193472 5.933293 4.133565 35 H 6.317825 4.859053 5.719932 4.845696 6.504864 36 H 5.992163 5.799846 4.319980 6.366723 6.458005 37 H 6.879277 4.684981 5.937874 5.333969 7.534749 38 H 3.772074 5.613343 5.072850 5.600871 3.255329 39 H 4.693292 7.213738 3.374145 7.351666 4.260207 40 H 4.572974 8.508081 2.162195 9.974888 5.821319 41 H 5.656967 9.384784 2.140186 9.782834 5.324179 42 H 1.081181 6.834404 4.883675 8.236874 3.149607 43 H 7.532327 1.079745 9.785388 2.942395 8.471182 44 H 3.132568 8.540004 5.760980 8.749224 1.080316 45 H 9.138155 2.733512 11.313530 2.160887 9.675630 46 H 7.405583 4.024590 8.792392 2.144887 7.173920 47 H 10.932700 5.075906 13.164979 3.406416 11.105834 48 H 9.555023 5.889512 11.091884 3.405840 9.031031 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076386 7.523522 8.388892 33 H 5.760569 4.917488 6.853116 6.159320 7.024242 34 H 6.967857 6.392518 8.195959 7.711697 8.523448 35 H 6.165431 4.640019 7.103097 5.822129 6.956032 36 H 7.644272 6.331746 8.697792 7.564944 8.663199 37 H 6.465360 5.532854 7.557270 6.772886 7.691334 38 H 6.941319 5.232792 7.797638 6.318450 7.526729 39 H 8.742538 6.938316 9.626658 8.016560 9.304287 40 H 11.146388 10.215086 12.380338 11.546069 12.563447 41 H 11.163744 9.421685 12.094707 10.501217 11.793716 42 H 9.253015 8.554419 10.402862 9.785280 10.644434 43 H 2.922142 4.302862 4.253106 5.302094 5.281334 44 H 9.922142 8.409879 10.686371 9.294053 10.398805 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339764 0.000000 34 H 9.900893 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242459 4.689394 0.000000 36 H 9.946363 2.508468 4.738246 4.531341 1.778360 37 H 9.003842 2.491295 4.902256 4.834513 1.775070 38 H 8.704722 4.038027 2.551191 3.500765 3.436631 39 H 10.460689 4.280407 4.511957 4.671559 3.440648 40 H 13.928102 4.518468 6.127565 4.698530 6.484029 41 H 12.944104 5.765790 6.580098 6.222928 5.499919 42 H 11.950374 4.682610 3.642110 2.538436 6.704333 43 H 6.624267 5.171128 4.619709 5.177145 5.921572 44 H 11.423859 6.866481 4.775616 5.185165 7.119670 45 H 4.588547 6.831623 5.976370 6.978676 6.622311 46 H 4.604824 5.577371 4.406114 5.887847 3.796937 47 H 2.671638 8.955059 7.753314 9.040009 8.118688 48 H 2.672689 8.057877 6.640642 8.249658 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058461 4.609623 2.411441 0.000000 40 H 5.016269 6.225300 5.995520 4.955059 0.000000 41 H 4.446378 6.218222 4.747152 2.505785 4.295408 42 H 6.217093 6.996828 4.581952 5.353531 4.200147 43 H 6.845622 5.663565 6.590808 8.268680 9.346262 44 H 7.142180 8.295274 3.774000 4.624574 6.596611 45 H 7.947787 6.665690 7.467775 9.247815 11.186746 46 H 5.509390 4.938289 4.305964 5.913602 9.449612 47 H 9.680458 8.464403 8.834292 10.687377 13.290144 48 H 7.817155 7.195424 6.406393 7.993922 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426375 7.483063 0.000000 44 H 5.531111 4.165461 9.326991 0.000000 45 H 11.601970 9.282990 2.275963 10.376358 0.000000 46 H 8.397905 7.972757 4.767854 7.614263 4.292868 47 H 13.148661 11.233811 4.712736 11.635844 2.464322 48 H 10.445782 10.201584 6.321604 9.276762 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185867463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3206 623. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000031 -0.000002991 -0.000001740 2 9 0.000000029 -0.000002342 -0.000000992 3 9 0.000000073 0.000001176 -0.000001158 4 8 -0.000000013 0.000001351 0.000000379 5 7 -0.000000205 -0.000001266 0.000002348 6 7 0.000000102 -0.000000134 -0.000000976 7 7 -0.000000204 0.000000168 0.000003282 8 7 -0.000000243 -0.000001090 0.000003995 9 7 -0.000000044 0.000002611 0.000001244 10 6 0.000000035 0.000000022 -0.000000035 11 6 0.000000078 -0.000000378 -0.000001657 12 6 -0.000000013 -0.000001306 0.000001078 13 6 -0.000000014 0.000000321 -0.000000472 14 6 0.000000174 0.000000952 -0.000002812 15 6 0.000000104 -0.000001085 -0.000001425 16 6 0.000000038 -0.000000803 -0.000000787 17 6 0.000000060 0.000001825 -0.000000263 18 6 0.000000026 -0.000001038 -0.000000945 19 6 0.000000044 -0.000000617 -0.000001113 20 6 0.000000044 0.000002135 -0.000000503 21 6 -0.000000105 -0.000001869 0.000002839 22 6 0.000000095 -0.000002686 -0.000001258 23 6 0.000000114 0.000000903 -0.000000851 24 6 -0.000000028 -0.000000285 -0.000000512 25 6 -0.000000392 0.000000163 0.000004426 26 6 0.000000034 -0.000001025 -0.000000581 27 6 0.000000017 0.000001228 0.000000018 28 6 -0.000000069 -0.000000347 0.000000028 29 6 -0.000000104 0.000001936 0.000000513 30 6 -0.000000000 0.000001233 0.000000367 31 6 0.000000048 0.000002034 0.000000832 32 1 0.000000139 -0.000001328 -0.000002206 33 1 -0.000000106 -0.000001344 0.000001456 34 1 -0.000000096 -0.000002450 0.000000540 35 1 0.000000194 0.000001929 -0.000002302 36 1 0.000000225 0.000001439 -0.000002990 37 1 0.000000256 0.000000655 -0.000003927 38 1 -0.000000087 0.000001490 0.000001548 39 1 0.000000064 0.000002788 0.000000093 40 1 0.000000078 -0.000001563 -0.000001393 41 1 0.000000072 0.000003302 -0.000000380 42 1 -0.000000240 -0.000002975 0.000002386 43 1 0.000000036 -0.000003568 -0.000001160 44 1 -0.000000311 0.000000976 0.000005174 45 1 0.000000034 -0.000002245 -0.000000934 46 1 0.000000076 0.000001812 0.000000110 47 1 0.000000018 -0.000000901 -0.000000150 48 1 -0.000000002 0.000003183 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005174 RMS 0.000001474 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 0.000000054 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -6.82D-12 DEPred=-2.27D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.72841153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58534 0.41466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 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0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 -0.00000 0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 0.00000 0.00000 -0.80308 D7 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0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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=-7.325277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571558 2.611220 2 9 0 -3.549527 -0.897136 1.751075 3 9 0 -6.947287 -0.978529 -1.464787 4 8 0 -0.786408 0.288445 -1.238356 5 7 0 -2.180531 2.002258 0.773492 6 7 0 1.563258 -1.046933 0.241369 7 7 0 -1.974243 2.736719 -0.338691 8 7 0 -3.798888 3.473444 0.762260 9 7 0 8.678229 0.816106 -1.719470 10 6 0 -1.504054 -0.188469 -0.127703 11 6 0 -0.870760 -1.550153 0.279586 12 6 0 -1.369841 0.828205 1.031405 13 6 0 -2.977506 -0.400396 -0.488770 14 6 0 -0.778383 -2.495458 -0.920791 15 6 0 0.492173 -1.365265 0.895446 16 6 0 -3.933658 -0.749690 0.462332 17 6 0 -3.426570 -0.254418 -1.801821 18 6 0 2.659915 -0.941218 1.072561 19 6 0 -5.271455 -0.949385 0.170829 20 6 0 -4.760800 -0.446784 -2.148061 21 6 0 -3.278495 2.444664 1.407126 22 6 0 2.403263 -1.186800 2.393782 23 6 0 -5.659413 -0.790782 -1.151156 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968138 3.607885 -0.299675 26 6 0 5.148922 -0.668154 1.227458 27 6 0 4.018641 -0.123118 -0.836925 28 6 0 6.363546 -0.309347 0.665071 29 6 0 5.229488 0.236626 -1.409431 30 6 0 6.405825 0.145854 -0.657935 31 6 0 7.664675 0.517213 -1.246627 32 1 0 -1.528606 -1.982810 1.041208 33 1 0 -0.322150 1.130796 1.103940 34 1 0 -1.694232 0.405380 1.982317 35 1 0 -0.109017 -2.071955 -1.670124 36 1 0 -1.764318 -2.646629 -1.366322 37 1 0 -0.385587 -3.463915 -0.603902 38 1 0 -1.010270 1.228980 -1.350735 39 1 0 -2.700454 0.008104 -2.562254 40 1 0 -5.980415 -1.215617 0.944450 41 1 0 -5.107668 -0.334438 -3.168015 42 1 0 -3.645464 1.993830 2.318736 43 1 0 3.080925 -1.154931 3.233786 44 1 0 -3.090146 4.364764 -1.060813 45 1 0 5.128720 -1.036433 2.247637 46 1 0 3.098642 -0.057543 -1.406029 47 1 0 7.280450 -0.384492 1.238720 48 1 0 5.271320 0.588735 -2.434063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541208 4.239943 6.293880 0.000000 5 N 4.970443 3.352059 6.051194 2.988020 0.000000 6 N 2.561594 5.333125 8.680151 3.081193 4.857641 7 N 5.886840 4.478119 6.308908 2.866076 1.348681 8 N 7.036563 4.487973 5.890009 4.818891 2.187143 9 N 9.348776 12.825673 15.730300 9.491536 11.204217 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567237 2.871543 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168062 6.375922 2.801968 5.006602 15 C 1.746457 4.157714 7.814463 2.987079 4.300981 16 C 5.213300 1.352832 3.584427 3.724949 3.277727 17 C 6.213514 3.612655 3.610177 2.753661 3.643821 18 C 2.536445 6.246558 9.936692 4.327765 5.673042 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603376 21 C 5.810723 3.370369 5.781537 4.225914 1.342661 22 C 1.716613 5.994388 10.117545 5.053986 5.814344 23 C 7.468293 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625243 11.091285 5.126793 6.668642 25 C 7.005979 4.983854 6.182742 4.081635 2.085677 26 C 4.704224 8.717202 12.396079 6.497958 7.813966 27 C 4.970672 8.035795 11.017146 4.839320 6.748362 28 C 6.078994 9.989690 13.496754 7.423088 8.851922 29 C 6.288890 9.399219 12.237382 6.018551 7.924077 30 C 6.759238 10.295639 13.424636 7.217024 8.900603 31 C 8.193567 11.693798 14.689937 8.454183 10.159445 32 H 2.793054 2.401399 6.053981 3.302404 4.046906 33 H 3.272979 3.866167 7.412155 2.532082 2.078995 34 H 3.201764 2.278627 6.433686 3.348216 2.061011 35 H 4.394181 4.992184 6.928179 2.493345 5.182821 36 H 4.823989 3.995730 5.445679 3.096343 5.134606 37 H 3.898097 4.705824 7.069241 3.826669 5.915917 38 H 5.159397 4.537557 6.335162 0.973319 2.545547 39 H 6.413111 4.488340 4.495939 2.344114 3.920991 40 H 6.937544 2.580948 2.606813 5.831342 4.982275 41 H 8.317336 5.190557 2.588443 4.773348 5.437256 42 H 5.662991 2.947733 5.835410 4.871903 2.129291 43 H 2.453564 6.799102 11.075773 6.086021 6.610886 44 H 7.964193 5.983756 6.602387 4.685627 3.126261 45 H 4.431681 8.693557 12.633898 6.992581 8.051826 46 H 4.896166 7.407454 10.088229 3.904028 6.071471 47 H 6.783164 10.854202 14.494493 8.465397 9.768478 48 H 7.114330 9.875754 12.356786 6.181906 8.235080 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611742 10.911942 12.996110 0.000000 10 C 3.206490 2.970240 4.412245 10.354795 0.000000 11 C 2.485786 4.469588 5.834675 10.038854 1.555997 12 C 3.569786 2.425880 3.601389 10.417829 1.547634 13 C 4.644314 3.297052 4.152876 11.783491 1.531777 14 C 2.988665 5.398574 6.898108 10.051460 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509380 4.078725 4.235915 12.894637 2.562437 17 C 5.449871 3.632754 4.539833 12.152323 2.550115 18 C 1.380113 6.082292 7.829538 6.863216 4.398398 19 C 6.835774 4.971779 4.698900 14.187455 3.855052 20 C 6.786993 4.601458 4.976287 13.505040 3.841220 21 C 6.082172 2.198692 1.321003 12.465595 3.526717 22 C 2.314747 6.482513 7.927574 7.765673 4.756225 23 C 7.360144 5.165641 5.030540 14.438596 4.321718 24 C 2.458449 6.848661 8.758812 5.388414 5.515471 25 C 6.518712 1.322225 1.354964 12.060170 4.072520 26 C 3.738025 8.048942 9.870793 4.831504 6.806515 27 C 2.836381 6.658946 8.752509 4.834542 5.568431 28 C 4.875071 8.933352 10.844078 3.508624 7.908365 29 C 4.220652 7.700045 9.833861 3.510803 6.867614 30 C 5.067735 8.777246 10.827095 2.596135 7.934677 31 C 6.472092 9.932739 12.007839 1.157675 9.263669 32 H 3.327947 4.937274 5.916308 10.937768 2.141638 33 H 3.006875 2.718379 4.206239 9.438088 2.157383 34 H 3.968797 3.301610 3.915500 11.020883 2.200229 35 H 2.738792 5.326831 7.091056 9.249813 2.805835 36 H 4.026966 5.484572 6.791585 11.007363 2.764862 37 H 3.217807 6.406405 7.851367 10.085427 3.493748 38 H 3.786505 2.055907 4.156772 9.704300 1.936180 39 H 5.210820 3.594017 4.926208 11.438426 2.719753 40 H 7.578244 5.772073 5.174895 15.036629 4.716180 41 H 7.525477 5.220673 5.626715 13.909457 4.717079 42 H 6.379066 3.225955 2.153002 13.021811 3.915754 43 H 3.357013 7.311790 8.652291 7.729783 5.766775 44 H 7.255088 2.101720 2.149503 12.309405 4.911040 45 H 4.091178 8.448542 10.111752 5.636387 7.096124 46 H 2.459719 5.889081 8.046444 5.656262 4.778710 47 H 5.841217 9.893408 11.741483 3.485127 8.892302 48 H 4.856240 7.842360 10.040254 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862188 4.489376 17 C 3.541659 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401304 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875415 5.823868 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798656 2.529242 3.432111 6.006210 5.384730 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541443 7.011361 5.306234 3.583362 25 C 5.598204 3.471736 4.012750 6.513954 6.175297 26 C 6.157349 6.691173 8.309991 6.564065 4.720329 27 C 5.214332 5.781990 7.010289 5.352239 4.120681 28 C 7.350060 7.825183 9.412486 7.635521 5.970013 29 C 6.577111 7.061076 8.283004 6.617973 5.506421 30 C 7.530211 7.986266 9.400739 7.658881 6.298234 31 C 8.913864 9.322479 10.708518 8.970372 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016096 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756336 3.746034 39 H 3.721827 3.918863 2.131424 3.557609 4.902521 40 H 5.163577 5.044023 3.425809 5.672588 6.474503 41 H 5.596008 5.740925 3.423491 5.335048 6.995180 42 H 4.941349 2.862580 3.749744 6.234452 5.516277 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458218 4.454669 4.800695 7.240614 7.035140 45 H 6.334895 6.869307 8.579240 6.860142 4.840880 46 H 4.563478 5.166524 6.154550 4.605454 3.714917 47 H 8.289808 8.737342 10.402409 8.606070 6.867347 48 H 7.047260 7.494787 8.532624 6.957093 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394963 4.195749 6.844037 4.125518 4.816333 22 C 6.639136 7.242884 1.368139 7.993697 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743035 1.474997 9.247841 9.114461 25 C 4.527841 4.169410 7.365619 5.127900 4.803177 26 C 9.115115 9.104217 2.508727 10.477586 10.471185 27 C 8.082061 7.508623 2.482249 9.381054 8.882703 28 C 10.308609 10.096284 3.779179 11.663069 11.475351 29 C 9.404231 8.678850 3.761690 10.685208 10.040841 30 C 10.438482 9.906800 4.267105 11.757775 11.281189 31 C 11.791815 11.131907 5.705548 13.095937 12.495371 32 H 2.764047 3.830460 4.316203 3.979252 4.793526 33 H 4.121999 4.472101 3.631383 5.449171 5.724149 34 H 2.942715 4.213790 4.647534 4.232423 5.214408 35 H 4.574235 3.785094 4.058063 5.594643 4.950625 36 H 3.412973 2.945406 5.332018 4.188494 3.798597 37 H 4.592676 4.580770 4.295301 5.549304 5.534437 38 H 3.968444 2.870968 4.904322 5.021766 4.184543 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325086 4.699099 7.065781 3.989972 5.210840 43 H 7.553116 8.277425 2.212197 8.898664 9.537212 44 H 5.402696 4.690321 8.109742 5.874967 5.208089 45 H 9.241008 9.497507 2.735848 10.605864 10.838471 46 H 7.309110 6.540168 2.667728 8.563901 7.903984 47 H 11.246882 11.131131 4.656919 12.609909 12.508632 48 H 9.742284 8.761502 4.632127 10.968199 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762530 8.816471 0.000000 24 C 7.899864 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226495 8.133911 0.000000 26 C 8.985726 3.027862 11.067653 1.400670 9.300715 27 C 8.054654 3.765413 9.706145 1.400365 7.938771 28 C 10.055057 4.409332 12.168895 2.421337 10.166403 29 C 9.230070 4.947537 10.940313 2.420662 8.932974 30 C 10.165385 5.206673 12.111587 2.792281 9.999259 31 C 11.424116 6.621079 13.388476 4.230740 11.113311 32 H 4.774781 4.233519 4.826071 5.696568 5.926726 33 H 3.249330 3.803002 6.104449 4.653490 3.886818 34 H 2.645641 4.415179 5.193469 5.933295 4.133565 35 H 6.317824 4.859052 5.719932 4.845696 6.504865 36 H 5.992162 5.799846 4.319980 6.366723 6.458007 37 H 6.879277 4.684981 5.937875 5.333970 7.534751 38 H 3.772072 5.613342 5.072850 5.600868 3.255328 39 H 4.693286 7.213738 3.374146 7.351665 4.260204 40 H 4.572975 8.508081 2.162195 9.974887 5.821325 41 H 5.656960 9.384785 2.140186 9.782834 5.324178 42 H 1.081181 6.834408 4.883668 8.236875 3.149607 43 H 7.532330 1.079745 9.785389 2.942395 8.471182 44 H 3.132568 8.540002 5.760985 8.749218 1.080316 45 H 9.138148 2.733511 11.313530 2.160887 9.675618 46 H 7.405589 4.024591 8.792391 2.144887 7.173925 47 H 10.932694 5.075906 13.164978 3.406416 11.105822 48 H 9.555027 5.889513 11.091882 3.405840 9.031032 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523521 8.388891 33 H 5.760565 4.917492 6.853113 6.159324 7.024241 34 H 6.967857 6.392522 8.195959 7.711701 8.523450 35 H 6.165433 4.640016 7.103098 5.822126 6.956032 36 H 7.644275 6.331743 8.697794 7.564942 8.663198 37 H 6.465365 5.532851 7.557274 6.772884 7.691335 38 H 6.941314 5.232791 7.797633 6.318448 7.526725 39 H 8.742537 6.938315 9.626656 8.016559 9.304285 40 H 11.146387 10.215085 12.380337 11.546068 12.563446 41 H 11.163744 9.421684 12.094706 10.501215 11.793714 42 H 9.253014 8.554424 10.402861 9.785284 10.644435 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922131 8.409878 10.686359 9.294050 10.398796 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339763 0.000000 34 H 9.900895 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242461 4.689394 0.000000 36 H 9.946362 2.508469 4.738246 4.531340 1.778360 37 H 9.003843 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551191 3.500765 3.436631 39 H 10.460687 4.280410 4.511956 4.671556 3.440652 40 H 13.928101 4.518467 6.127565 4.698528 6.484028 41 H 12.944102 5.765793 6.580098 6.222925 5.499922 42 H 11.950375 4.682609 3.642111 2.538437 6.704332 43 H 6.624268 5.171128 4.619710 5.177149 5.921571 44 H 11.423849 6.866483 4.775615 5.185165 7.119672 45 H 4.588547 6.831624 5.976363 6.978673 6.622315 46 H 4.604824 5.577370 4.406123 5.887854 3.796931 47 H 2.671638 8.955060 7.753309 9.040008 8.118690 48 H 2.672689 8.057875 6.640648 8.249663 6.050694 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058466 4.609628 2.411440 0.000000 40 H 5.016267 6.225297 5.995521 4.955059 0.000000 41 H 4.446382 6.218227 4.747152 2.505785 4.295408 42 H 6.217091 6.996827 4.581950 5.353524 4.200144 43 H 6.845621 5.663564 6.590807 8.268681 9.346263 44 H 7.142183 8.295276 3.774000 4.624572 6.596619 45 H 7.947792 6.665698 7.467769 9.247815 11.186745 46 H 5.509385 4.938282 4.305967 5.913602 9.449612 47 H 9.680461 8.464409 8.834285 10.687375 13.290143 48 H 7.817151 7.195419 6.406394 7.993920 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137045 0.000000 43 H 10.426376 7.483069 0.000000 44 H 5.531111 4.165461 9.326989 0.000000 45 H 11.601970 9.282987 2.275960 10.376344 0.000000 46 H 8.397904 7.972764 4.767856 7.614267 4.292868 47 H 13.148660 11.233808 4.712735 11.635829 2.464322 48 H 10.445780 10.201590 6.321606 9.276762 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185874450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000003004 -0.000001680 2 9 0.000000014 -0.000002290 -0.000001003 3 9 0.000000073 0.000001160 -0.000001159 4 8 -0.000000013 0.000001379 0.000000436 5 7 -0.000000193 -0.000001038 0.000002365 6 7 0.000000076 -0.000000219 -0.000001023 7 7 -0.000000231 0.000000152 0.000003309 8 7 -0.000000267 -0.000001117 0.000004096 9 7 -0.000000058 0.000002582 0.000001254 10 6 -0.000000003 0.000000007 -0.000000075 11 6 0.000000091 -0.000000400 -0.000001703 12 6 -0.000000102 -0.000001288 0.000001083 13 6 -0.000000011 0.000000324 -0.000000418 14 6 0.000000189 0.000000989 -0.000002803 15 6 0.000000126 -0.000001004 -0.000001477 16 6 0.000000072 -0.000000856 -0.000000830 17 6 0.000000081 0.000001824 -0.000000204 18 6 0.000000013 -0.000001075 -0.000000960 19 6 0.000000060 -0.000000594 -0.000001086 20 6 0.000000071 0.000002118 -0.000000511 21 6 -0.000000090 -0.000001958 0.000002941 22 6 0.000000063 -0.000002622 -0.000001224 23 6 0.000000079 0.000000915 -0.000000874 24 6 0.000000028 -0.000000297 -0.000000478 25 6 -0.000000306 0.000000076 0.000004248 26 6 -0.000000057 -0.000001106 -0.000000584 27 6 -0.000000024 0.000001255 0.000000128 28 6 -0.000000025 -0.000000448 0.000000089 29 6 -0.000000212 0.000002044 0.000000422 30 6 -0.000000103 0.000001181 0.000000452 31 6 0.000000298 0.000002132 0.000000727 32 1 0.000000122 -0.000001347 -0.000002224 33 1 -0.000000131 -0.000001324 0.000001433 34 1 -0.000000068 -0.000002453 0.000000550 35 1 0.000000179 0.000001920 -0.000002294 36 1 0.000000212 0.000001439 -0.000002995 37 1 0.000000261 0.000000656 -0.000003925 38 1 -0.000000062 0.000001473 0.000001527 39 1 0.000000036 0.000002748 0.000000076 40 1 0.000000063 -0.000001555 -0.000001405 41 1 0.000000075 0.000003283 -0.000000376 42 1 -0.000000209 -0.000002974 0.000002388 43 1 0.000000010 -0.000003562 -0.000001158 44 1 -0.000000322 0.000000988 0.000005136 45 1 0.000000046 -0.000002285 -0.000001004 46 1 0.000000045 0.000001880 0.000000126 47 1 0.000000053 -0.000000956 -0.000000191 48 1 0.000000023 0.000003251 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001475 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 0.000000062 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.68D-11 DEPred=-7.33D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.74649787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57489 0.42511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 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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 0.000007 0.000004 NO Predicted change in Energy=-8.428633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571559 2.611217 2 9 0 -3.549525 -0.897124 1.751077 3 9 0 -6.947289 -0.978533 -1.464780 4 8 0 -0.786411 0.288444 -1.238362 5 7 0 -2.180529 2.002259 0.773489 6 7 0 1.563258 -1.046933 0.241366 7 7 0 -1.974251 2.736715 -0.338699 8 7 0 -3.798885 3.473446 0.762268 9 7 0 8.678233 0.816108 -1.719461 10 6 0 -1.504054 -0.188469 -0.127707 11 6 0 -0.870760 -1.550152 0.279581 12 6 0 -1.369837 0.828206 1.031400 13 6 0 -2.977507 -0.400396 -0.488771 14 6 0 -0.778382 -2.495457 -0.920796 15 6 0 0.492172 -1.365266 0.895443 16 6 0 -3.933658 -0.749684 0.462334 17 6 0 -3.426572 -0.254425 -1.801822 18 6 0 2.659914 -0.941218 1.072560 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760804 -0.446793 -2.148059 21 6 0 -3.278485 2.444669 1.407133 22 6 0 2.403261 -1.186801 2.393780 23 6 0 -5.659415 -0.790785 -1.151151 24 6 0 3.963372 -0.574836 0.487431 25 6 0 -2.968145 3.607882 -0.299677 26 6 0 5.148921 -0.668160 1.227459 27 6 0 4.018641 -0.123112 -0.836922 28 6 0 6.363546 -0.309352 0.665074 29 6 0 5.229490 0.236633 -1.409426 30 6 0 6.405826 0.145856 -0.657930 31 6 0 7.664677 0.517214 -1.246620 32 1 0 -1.528607 -1.982810 1.041203 33 1 0 -0.322146 1.130798 1.103929 34 1 0 -1.694222 0.405382 1.982313 35 1 0 -0.109017 -2.071953 -1.670129 36 1 0 -1.764317 -2.646627 -1.366328 37 1 0 -0.385587 -3.463914 -0.603908 38 1 0 -1.010274 1.228978 -1.350743 39 1 0 -2.700458 0.008092 -2.562258 40 1 0 -5.980414 -1.215607 0.944457 41 1 0 -5.107672 -0.334452 -3.168014 42 1 0 -3.645446 1.993839 2.318749 43 1 0 3.080922 -1.154932 3.233785 44 1 0 -3.090159 4.364758 -1.060817 45 1 0 5.128718 -1.036444 2.247636 46 1 0 3.098643 -0.057532 -1.406026 47 1 0 7.280450 -0.384502 1.238722 48 1 0 5.271323 0.588747 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970442 3.352051 6.051196 2.988021 0.000000 6 N 2.561594 5.333125 8.680152 3.081196 4.857640 7 N 5.886843 4.478106 6.308901 2.866076 1.348681 8 N 7.036559 4.487962 5.890018 4.818896 2.187143 9 N 9.348777 12.825672 15.730306 9.491541 11.204216 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125305 6.347736 2.385729 3.818254 12 C 3.567236 2.871540 6.372064 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168070 6.375923 2.801966 5.006602 15 C 1.746458 4.157714 7.814461 2.987081 4.300980 16 C 5.213297 1.352832 3.584427 3.724949 3.277723 17 C 6.213511 3.612654 3.610177 2.753661 3.643827 18 C 2.536445 6.246556 9.936692 4.327769 5.673040 19 C 6.521845 2.337722 2.341901 4.861448 4.316155 20 C 7.363717 4.107707 2.351667 4.142937 4.603381 21 C 5.810717 3.370362 5.781549 4.225918 1.342661 22 C 1.716613 5.994384 10.117542 5.053989 5.814342 23 C 7.468288 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625241 11.091286 5.126797 6.668641 25 C 7.005979 4.983841 6.182738 4.081637 2.085677 26 C 4.704224 8.717199 12.396079 6.497963 7.813966 27 C 4.970671 8.035793 11.017150 4.839324 6.748358 28 C 6.078994 9.989688 13.496756 7.423093 8.851922 29 C 6.288890 9.399217 12.237387 6.018555 7.924073 30 C 6.759238 10.295637 13.424640 7.217029 8.900601 31 C 8.193567 11.693796 14.689943 8.454188 10.159443 32 H 2.793054 2.401405 6.053977 3.302403 4.046906 33 H 3.272983 3.866166 7.412156 2.532080 2.078995 34 H 3.201757 2.278627 6.433691 3.348215 2.061011 35 H 4.394182 4.992191 6.928182 2.493343 5.182821 36 H 4.823988 3.995740 5.445680 3.096340 5.134607 37 H 3.898097 4.705833 7.069240 3.826667 5.915918 38 H 5.159401 4.537554 6.335160 0.973319 2.545550 39 H 6.413109 4.488339 4.495939 2.344115 3.921000 40 H 6.937539 2.580948 2.606813 5.831342 4.982271 41 H 8.317332 5.190557 2.588443 4.773348 5.437263 42 H 5.662980 2.947731 5.835431 4.871908 2.129291 43 H 2.453563 6.799097 11.075769 6.086024 6.610883 44 H 7.964195 5.983741 6.602377 4.685629 3.126261 45 H 4.431680 8.693554 12.633896 6.992586 8.051827 46 H 4.896166 7.407453 10.088234 3.904031 6.071465 47 H 6.783163 10.854199 14.494494 8.465402 9.768479 48 H 7.114330 9.875753 12.356793 6.181909 8.235075 6 7 8 9 10 6 N 0.000000 7 N 5.212144 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611743 10.911950 12.996110 0.000000 10 C 3.206491 2.970237 4.412247 10.354797 0.000000 11 C 2.485787 4.469586 5.834676 10.038856 1.555997 12 C 3.569783 2.425880 3.601389 10.417825 1.547634 13 C 4.644314 3.297046 4.152880 11.783494 1.531777 14 C 2.988666 5.398571 6.898111 10.051462 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509380 4.078714 4.235913 12.894639 2.562437 17 C 5.449871 3.632752 4.539845 12.152330 2.550115 18 C 1.380113 6.082297 7.829535 6.863216 4.398398 19 C 6.835774 4.971768 4.698899 14.187458 3.855052 20 C 6.786994 4.601455 4.976301 13.505048 3.841220 21 C 6.082169 2.198692 1.321003 12.465589 3.526720 22 C 2.314747 6.482518 7.927569 7.765673 4.756225 23 C 7.360145 5.165633 5.030548 14.438602 4.321718 24 C 2.458449 6.848667 8.758810 5.388414 5.515472 25 C 6.518715 1.322224 1.354964 12.060178 4.072519 26 C 3.738024 8.048951 9.870792 4.831504 6.806516 27 C 2.836381 6.658949 8.752505 4.834542 5.568431 28 C 4.875071 8.933362 10.844077 3.508624 7.908366 29 C 4.220653 7.700049 9.833858 3.510803 6.867615 30 C 5.067736 8.777253 10.827093 2.596135 7.934679 31 C 6.472092 9.932747 12.007839 1.157675 9.263671 32 H 3.327948 4.937272 5.916308 10.937769 2.141638 33 H 3.006872 2.718381 4.206239 9.438082 2.157383 34 H 3.968790 3.301610 3.915499 11.020874 2.200229 35 H 2.738793 5.326828 7.091060 9.249815 2.805835 36 H 4.026967 5.484567 6.791589 11.007365 2.764862 37 H 3.217807 6.406402 7.851369 10.085429 3.493748 38 H 3.786510 2.055908 4.156777 9.704308 1.936180 39 H 5.210822 3.594019 4.926225 11.438435 2.719753 40 H 7.578244 5.772061 5.174890 15.036631 4.716180 41 H 7.525477 5.220672 5.626734 13.909466 4.717079 42 H 6.379060 3.225955 2.153002 13.021799 3.915759 43 H 3.357013 7.311795 8.652285 7.729782 5.766775 44 H 7.255093 2.101720 2.149503 12.309419 4.911038 45 H 4.091177 8.448552 10.111752 5.636387 7.096125 46 H 2.459720 5.889080 8.046440 5.656263 4.778710 47 H 5.841217 9.893420 11.741483 3.485127 8.892304 48 H 4.856241 7.842362 10.040251 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489376 17 C 3.541656 3.664614 1.395375 3.579294 4.885260 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716278 4.820087 2.436296 4.643585 6.140053 21 C 4.798658 2.529242 3.432118 6.006214 5.384728 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055181 5.077908 2.789944 5.175274 6.508503 24 C 4.935917 5.541439 7.011362 5.306235 3.583362 25 C 5.598203 3.471736 4.012747 6.513953 6.175298 26 C 6.157349 6.691170 8.309992 6.564064 4.720328 27 C 5.214333 5.781983 7.010291 5.352242 4.120682 28 C 7.350060 7.825180 9.412487 7.635521 5.970013 29 C 6.577112 7.061070 8.283007 6.617976 5.506421 30 C 7.530211 7.986262 9.400742 7.658883 6.298235 31 C 8.913865 9.322475 10.708521 8.970374 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633803 34 H 2.720570 1.090066 2.898682 4.204958 3.016091 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721823 3.918867 2.131424 3.557601 4.902519 40 H 5.163579 5.044022 3.425809 5.672594 6.474502 41 H 5.596003 5.740929 3.423491 5.335042 6.995178 42 H 4.941352 2.862580 3.749756 6.234459 5.516273 43 H 4.949678 5.347204 7.150616 5.826816 3.494812 44 H 6.458217 4.454669 4.800689 7.240612 7.035142 45 H 6.334894 6.869306 8.579240 6.860139 4.840879 46 H 4.563480 5.166516 6.154552 4.605459 3.714918 47 H 8.289808 8.737340 10.402411 8.606069 6.867347 48 H 7.047262 7.494780 8.532627 6.957097 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394965 4.195763 6.844031 4.125523 4.816348 22 C 6.639133 7.242883 1.368139 7.993693 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743037 1.474997 9.247841 9.114464 25 C 4.527831 4.169413 7.365622 5.127890 4.803179 26 C 9.115114 9.104219 2.508727 10.477585 10.471187 27 C 8.082062 7.508627 2.482249 9.381055 8.882708 28 C 10.308608 10.096287 3.779179 11.663069 11.475355 29 C 9.404232 8.678855 3.761690 10.685210 10.040847 30 C 10.438483 9.906805 4.267105 11.757777 11.281194 31 C 11.791817 11.131914 5.705548 13.095939 12.495378 32 H 2.764047 3.830454 4.316203 3.979251 4.793520 33 H 4.121999 4.472102 3.631380 5.449172 5.724151 34 H 2.942717 4.213794 4.647525 4.232427 5.214413 35 H 4.574240 3.785093 4.058064 5.594648 4.950624 36 H 3.412981 2.945400 5.332018 4.188500 3.798593 37 H 4.592681 4.580765 4.295301 5.549308 5.534432 38 H 3.968441 2.870967 4.904328 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325095 4.699117 7.065770 3.989986 5.210862 43 H 7.553112 8.277423 2.212197 8.898659 9.537210 44 H 5.402684 4.690321 8.109749 5.874954 5.208087 45 H 9.241006 9.497508 2.735848 10.605862 10.838472 46 H 7.309111 6.540173 2.667728 8.563903 7.903989 47 H 11.246882 11.131135 4.656919 12.609909 12.508635 48 H 9.742286 8.761509 4.632127 10.968203 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762542 8.816468 0.000000 24 C 7.899858 2.538231 9.763689 0.000000 25 C 2.088677 7.687372 5.226492 8.133916 0.000000 26 C 8.985720 3.027861 11.067654 1.400670 9.300722 27 C 8.054647 3.765412 9.706148 1.400365 7.938774 28 C 10.055051 4.409331 12.168897 2.421337 10.166412 29 C 9.230064 4.947536 10.940318 2.420662 8.932977 30 C 10.165379 5.206673 12.111591 2.792281 9.999265 31 C 11.424110 6.621079 13.388481 4.230741 11.113318 32 H 4.774783 4.233519 4.826067 5.696569 5.926725 33 H 3.249328 3.803002 6.104450 4.653485 3.886819 34 H 2.645641 4.415169 5.193474 5.933285 4.133565 35 H 6.317828 4.859053 5.719935 4.845697 6.504866 36 H 5.992169 5.799846 4.319982 6.366724 6.458005 37 H 6.879280 4.684981 5.937875 5.333970 7.534750 38 H 3.772077 5.613347 5.072848 5.600874 3.255331 39 H 4.693302 7.213739 3.374146 7.351669 4.260213 40 H 4.572976 8.508077 2.162195 9.974886 5.821313 41 H 5.656978 9.384783 2.140186 9.782837 5.324184 42 H 1.081181 6.834395 4.883688 8.236864 3.149607 43 H 7.532321 1.079745 9.785386 2.942395 8.471184 44 H 3.132568 8.540007 5.760977 8.749227 1.080316 45 H 9.138144 2.733511 11.313529 2.160887 9.675627 46 H 7.405582 4.024591 8.792395 2.144887 7.173924 47 H 10.932689 5.075906 13.164979 3.406416 11.105831 48 H 9.555020 5.889512 11.091889 3.405840 9.031034 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808258 6.144737 8.076387 7.523522 8.388892 33 H 5.760563 4.917482 6.853110 6.159314 7.024235 34 H 6.967848 6.392512 8.195950 7.711690 8.523440 35 H 6.165433 4.640019 7.103099 5.822130 6.956034 36 H 7.644274 6.331746 8.697794 7.564945 8.663200 37 H 6.465363 5.532855 7.557273 6.772887 7.691336 38 H 6.941322 5.232796 7.797641 6.318453 7.526732 39 H 8.742541 6.938320 9.626662 8.016566 9.304292 40 H 11.146385 10.215086 12.380336 11.546070 12.563447 41 H 11.163746 9.421690 12.094711 10.501223 11.793721 42 H 9.253002 8.554412 10.402848 9.785272 10.644423 43 H 2.922142 4.302863 4.253105 5.302094 5.281334 44 H 9.922143 8.409884 10.686372 9.294058 10.398808 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348109 3.339766 0.000000 34 H 9.900885 2.572272 1.783362 0.000000 35 H 8.204479 3.061781 4.242457 4.689393 0.000000 36 H 9.946365 2.508468 4.738245 4.531343 1.778360 37 H 9.003845 2.491295 4.902255 4.834513 1.775070 38 H 8.704725 4.038027 2.551191 3.500766 3.436629 39 H 10.460695 4.280404 4.511957 4.671561 3.440646 40 H 13.928102 4.518468 6.127565 4.698531 6.484034 41 H 12.944110 5.765786 6.580099 6.222930 5.499920 42 H 11.950362 4.682614 3.642107 2.538436 6.704337 43 H 6.624267 5.171127 4.619710 5.177139 5.921572 44 H 11.423862 6.866480 4.775617 5.185165 7.119671 45 H 4.588547 6.831623 5.976364 6.978666 6.622313 46 H 4.604825 5.577371 4.406110 5.887843 3.796936 47 H 2.671638 8.955059 7.753307 9.039999 8.118690 48 H 2.672689 8.057877 6.640637 8.249652 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792831 0.000000 39 H 3.058454 4.609619 2.411442 0.000000 40 H 5.016275 6.225304 5.995518 4.955059 0.000000 41 H 4.446374 6.218219 4.747152 2.505785 4.295408 42 H 6.217102 6.996832 4.581955 5.353543 4.200155 43 H 6.845622 5.663565 6.590813 8.268681 9.346257 44 H 7.142179 8.295274 3.774002 4.624579 6.596603 45 H 7.947790 6.665694 7.467778 9.247818 11.186742 46 H 5.509390 4.938288 4.305969 5.913607 9.449614 47 H 9.680460 8.464407 8.834295 10.687380 13.290141 48 H 7.817156 7.195424 6.406397 7.993928 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426375 7.483052 0.000000 44 H 5.531113 4.165461 9.326995 0.000000 45 H 11.601971 9.282975 2.275961 10.376357 0.000000 46 H 8.397910 7.972754 4.767855 7.614269 4.292868 47 H 13.148665 11.233795 4.712735 11.635845 2.464322 48 H 10.445790 10.201578 6.321605 9.276768 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185672032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000014 -0.000002979 -0.000001723 2 9 0.000000040 -0.000002352 -0.000000971 3 9 0.000000098 0.000001176 -0.000001149 4 8 0.000000016 0.000001349 0.000000382 5 7 -0.000000251 -0.000001203 0.000002368 6 7 0.000000058 -0.000000153 -0.000001067 7 7 -0.000000157 0.000000230 0.000003252 8 7 -0.000000276 -0.000001190 0.000004024 9 7 -0.000000068 0.000002622 0.000001261 10 6 0.000000034 0.000000068 -0.000000078 11 6 0.000000094 -0.000000413 -0.000001676 12 6 -0.000000033 -0.000001302 0.000001069 13 6 0.000000032 0.000000340 -0.000000467 14 6 0.000000184 0.000000950 -0.000002810 15 6 0.000000135 -0.000001069 -0.000001427 16 6 0.000000017 -0.000000807 -0.000000757 17 6 0.000000006 0.000001813 -0.000000328 18 6 -0.000000053 -0.000001073 -0.000000914 19 6 0.000000022 -0.000000627 -0.000001111 20 6 0.000000065 0.000002135 -0.000000474 21 6 -0.000000172 -0.000001874 0.000002890 22 6 0.000000064 -0.000002691 -0.000001160 23 6 0.000000104 0.000000912 -0.000000904 24 6 0.000000037 -0.000000286 -0.000000439 25 6 -0.000000322 0.000000140 0.000004392 26 6 0.000000168 -0.000001052 -0.000000558 27 6 0.000000044 0.000001297 -0.000000077 28 6 -0.000000060 -0.000000304 -0.000000204 29 6 0.000000149 0.000001983 0.000000594 30 6 0.000000057 0.000001248 0.000000378 31 6 -0.000000206 0.000001925 0.000000934 32 1 0.000000115 -0.000001330 -0.000002185 33 1 -0.000000078 -0.000001348 0.000001454 34 1 -0.000000096 -0.000002462 0.000000555 35 1 0.000000188 0.000001929 -0.000002293 36 1 0.000000220 0.000001443 -0.000002989 37 1 0.000000250 0.000000658 -0.000003916 38 1 -0.000000104 0.000001490 0.000001553 39 1 0.000000061 0.000002789 0.000000107 40 1 0.000000073 -0.000001563 -0.000001387 41 1 0.000000080 0.000003298 -0.000000361 42 1 -0.000000227 -0.000002971 0.000002357 43 1 0.000000027 -0.000003560 -0.000001172 44 1 -0.000000309 0.000000985 0.000005158 45 1 0.000000018 -0.000002278 -0.000000971 46 1 0.000000011 0.000001842 0.000000105 47 1 -0.000000035 -0.000000936 -0.000000179 48 1 -0.000000033 0.000003200 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000031 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 7.28D-12 DEPred=-8.43D-12 R=-8.63D-01 Trust test=-8.63D-01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.94536261D-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= 1.42732962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 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-0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.470180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571564 2.611219 2 9 0 -3.549525 -0.897131 1.751076 3 9 0 -6.947289 -0.978528 -1.464783 4 8 0 -0.786409 0.288442 -1.238359 5 7 0 -2.180528 2.002258 0.773489 6 7 0 1.563257 -1.046934 0.241368 7 7 0 -1.974242 2.736717 -0.338696 8 7 0 -3.798882 3.473447 0.762260 9 7 0 8.678227 0.816115 -1.719465 10 6 0 -1.504054 -0.188471 -0.127705 11 6 0 -0.870761 -1.550154 0.279584 12 6 0 -1.369838 0.828204 1.031402 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778384 -2.495460 -0.920792 15 6 0 0.492172 -1.365268 0.895445 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426571 -0.254420 -1.801821 18 6 0 2.659914 -0.941220 1.072561 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760802 -0.446787 -2.148060 21 6 0 -3.278488 2.444668 1.407126 22 6 0 2.403262 -1.186805 2.393781 23 6 0 -5.659415 -0.790782 -1.151153 24 6 0 3.963371 -0.574835 0.487431 25 6 0 -2.968135 3.607884 -0.299678 26 6 0 5.148921 -0.668156 1.227458 27 6 0 4.018639 -0.123114 -0.836923 28 6 0 6.363545 -0.309347 0.665073 29 6 0 5.229487 0.236632 -1.409428 30 6 0 6.405823 0.145859 -0.657933 31 6 0 7.664673 0.517219 -1.246623 32 1 0 -1.528607 -1.982811 1.041207 33 1 0 -0.322147 1.130794 1.103935 34 1 0 -1.694227 0.405380 1.982314 35 1 0 -0.109018 -2.071958 -1.670125 36 1 0 -1.764319 -2.646630 -1.366323 37 1 0 -0.385590 -3.463917 -0.603902 38 1 0 -1.010270 1.228977 -1.350739 39 1 0 -2.700456 0.008099 -2.562256 40 1 0 -5.980415 -1.215612 0.944454 41 1 0 -5.107670 -0.334442 -3.168014 42 1 0 -3.645455 1.993836 2.318739 43 1 0 3.080925 -1.154938 3.233785 44 1 0 -3.090144 4.364762 -1.060817 45 1 0 5.128719 -1.036438 2.247636 46 1 0 3.098641 -0.057538 -1.406027 47 1 0 7.280449 -0.384493 1.238721 48 1 0 5.271318 0.588744 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970446 3.352057 6.051194 2.988020 0.000000 6 N 2.561594 5.333123 8.680151 3.081193 4.857638 7 N 5.886843 4.478116 6.308907 2.866076 1.348681 8 N 7.036565 4.487972 5.890014 4.818893 2.187143 9 N 9.348776 12.825670 15.730301 9.491535 11.204210 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567240 2.871542 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168064 6.375923 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246556 9.936692 4.327766 5.673040 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603377 21 C 5.810724 3.370368 5.781542 4.225915 1.342661 22 C 1.716613 5.994386 10.117544 5.053988 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625240 11.091285 5.126793 6.668638 25 C 7.005981 4.983851 6.182743 4.081636 2.085677 26 C 4.704224 8.717199 12.396079 6.497959 7.813962 27 C 4.970672 8.035792 11.017146 4.839319 6.748355 28 C 6.078994 9.989687 13.496754 7.423088 8.851917 29 C 6.288890 9.399216 12.237383 6.018550 7.924069 30 C 6.759238 10.295636 13.424636 7.217023 8.900596 31 C 8.193567 11.693795 14.689938 8.454182 10.159437 32 H 2.793054 2.401400 6.053980 3.302404 4.046906 33 H 3.272982 3.866167 7.412155 2.532082 2.078995 34 H 3.201764 2.278626 6.433687 3.348215 2.061011 35 H 4.394180 4.992187 6.928182 2.493345 5.182821 36 H 4.823988 3.995733 5.445680 3.096341 5.134606 37 H 3.898095 4.705826 7.069241 3.826668 5.915917 38 H 5.159400 4.537556 6.335161 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920993 40 H 6.937542 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437258 42 H 5.662990 2.947734 5.835416 4.871905 2.129291 43 H 2.453564 6.799100 11.075772 6.086024 6.610886 44 H 7.964197 5.983753 6.602386 4.685628 3.126261 45 H 4.431681 8.693555 12.633897 6.992582 8.051824 46 H 4.896166 7.407451 10.088229 3.904026 6.071463 47 H 6.783164 10.854199 14.494492 8.465397 9.768474 48 H 7.114330 9.875751 12.356787 6.181904 8.235071 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911936 12.996101 0.000000 10 C 3.206489 2.970239 4.412246 10.354793 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569782 2.425880 3.601389 10.417823 1.547634 13 C 4.644313 3.297051 4.152879 11.783490 1.531777 14 C 2.988666 5.398573 6.898110 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078722 4.235916 12.894636 2.562437 17 C 5.449871 3.632753 4.539837 12.152324 2.550115 18 C 1.380113 6.082291 7.829535 6.863216 4.398397 19 C 6.835773 4.971777 4.698902 14.187454 3.855052 20 C 6.786993 4.601457 4.976292 13.505041 3.841220 21 C 6.082168 2.198692 1.321003 12.465585 3.526718 22 C 2.314747 6.482515 7.927572 7.765673 4.756226 23 C 7.360144 5.165639 5.030544 14.438597 4.321718 24 C 2.458449 6.848658 8.758807 5.388414 5.515470 25 C 6.518710 1.322225 1.354964 12.060163 4.072520 26 C 3.738025 8.048941 9.870788 4.831503 6.806514 27 C 2.836381 6.658941 8.752501 4.834542 5.568429 28 C 4.875071 8.933350 10.844072 3.508624 7.908364 29 C 4.220653 7.700039 9.833852 3.510803 6.867612 30 C 5.067736 8.777241 10.827087 2.596135 7.934675 31 C 6.472092 9.932733 12.007830 1.157675 9.263667 32 H 3.327948 4.937273 5.916309 10.937768 2.141638 33 H 3.006871 2.718380 4.206239 9.438080 2.157383 34 H 3.968793 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326830 7.091059 9.249815 2.805835 36 H 4.026967 5.484570 6.791587 11.007365 2.764861 37 H 3.217809 6.406404 7.851368 10.085432 3.493748 38 H 3.786505 2.055907 4.156774 9.704298 1.936180 39 H 5.210821 3.594017 4.926213 11.438427 2.719753 40 H 7.578243 5.772070 5.174896 15.036627 4.716180 41 H 7.525477 5.220673 5.626722 13.909459 4.717079 42 H 6.379062 3.225955 2.153002 13.021799 3.915756 43 H 3.357013 7.311793 8.652290 7.729782 5.766776 44 H 7.255087 2.101720 2.149503 12.309398 4.911040 45 H 4.091178 8.448543 10.111749 5.636387 7.096123 46 H 2.459719 5.889074 8.046436 5.656262 4.778708 47 H 5.841217 9.893407 11.741477 3.485127 8.892301 48 H 4.856240 7.842352 10.040244 3.488462 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885262 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798656 2.529242 3.432114 6.006212 5.384729 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175274 6.508504 24 C 4.935917 5.541439 7.011361 5.306235 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157349 6.691169 8.309991 6.564065 4.720329 27 C 5.214332 5.781983 7.010288 5.352241 4.120681 28 C 7.350060 7.825179 9.412485 7.635522 5.970013 29 C 6.577111 7.061069 8.283003 6.617976 5.506421 30 C 7.530211 7.986260 9.400738 7.658883 6.298234 31 C 8.913864 9.322473 10.708517 8.970374 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159190 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721827 3.918864 2.131424 3.557608 4.902521 40 H 5.163578 5.044022 3.425809 5.672590 6.474502 41 H 5.596007 5.740926 3.423491 5.335047 6.995180 42 H 4.941350 2.862580 3.749749 6.234455 5.516276 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035140 45 H 6.334895 6.869305 8.579240 6.860142 4.840880 46 H 4.563479 5.166517 6.154549 4.605458 3.714917 47 H 8.289808 8.737338 10.402409 8.606071 6.867347 48 H 7.047260 7.494779 8.532623 6.957096 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394965 4.195753 6.844033 4.125520 4.816338 22 C 6.639135 7.242885 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743035 1.474997 9.247840 9.114462 25 C 4.527839 4.169412 7.365618 5.127899 4.803179 26 C 9.115113 9.104217 2.508727 10.477585 10.471186 27 C 8.082059 7.508624 2.482249 9.381053 8.882704 28 C 10.308607 10.096284 3.779179 11.663068 11.475352 29 C 9.404230 8.678851 3.761690 10.685207 10.040842 30 C 10.438480 9.906800 4.267105 11.757774 11.281190 31 C 11.791813 11.131908 5.705548 13.095935 12.495373 32 H 2.764047 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472101 3.631379 5.449172 5.724150 34 H 2.942715 4.213791 4.647529 4.232424 5.214409 35 H 4.574238 3.785096 4.058063 5.594646 4.950627 36 H 3.412976 2.945405 5.332018 4.188497 3.798597 37 H 4.592678 4.580770 4.295303 5.549305 5.534436 38 H 3.968443 2.870967 4.904323 5.021765 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325090 4.699104 7.065775 3.989977 5.210847 43 H 7.553114 8.277425 2.212197 8.898662 9.537212 44 H 5.402694 4.690322 8.109742 5.874965 5.208090 45 H 9.241006 9.497507 2.735848 10.605863 10.838471 46 H 7.309108 6.540169 2.667728 8.563900 7.903985 47 H 11.246881 11.131132 4.656919 12.609908 12.508632 48 H 9.742283 8.761503 4.632127 10.968198 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762534 8.816470 0.000000 24 C 7.899858 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226496 8.133908 0.000000 26 C 8.985720 3.027862 11.067653 1.400670 9.300713 27 C 8.054646 3.765413 9.706145 1.400365 7.938765 28 C 10.055050 4.409332 12.168895 2.421337 10.166400 29 C 9.230061 4.947537 10.940314 2.420662 8.932966 30 C 10.165376 5.206673 12.111587 2.792281 9.999253 31 C 11.424107 6.621079 13.388476 4.230740 11.113304 32 H 4.774782 4.233519 4.826069 5.696569 5.926726 33 H 3.249329 3.803002 6.104449 4.653484 3.886818 34 H 2.645641 4.415176 5.193470 5.933289 4.133565 35 H 6.317826 4.859051 5.719935 4.845697 6.504866 36 H 5.992165 5.799845 4.319982 6.366724 6.458007 37 H 6.879278 4.684980 5.937876 5.333973 7.534751 38 H 3.772073 5.613345 5.072850 5.600868 3.255329 39 H 4.693291 7.213740 3.374146 7.351666 4.260207 40 H 4.572977 8.508079 2.162195 9.974886 5.821324 41 H 5.656966 9.384785 2.140186 9.782835 5.324181 42 H 1.081181 6.834404 4.883674 8.236868 3.149607 43 H 7.532328 1.079745 9.785388 2.942395 8.471184 44 H 3.132568 8.540004 5.760985 8.749216 1.080316 45 H 9.138144 2.733511 11.313529 2.160887 9.675618 46 H 7.405581 4.024591 8.792391 2.144887 7.173917 47 H 10.932687 5.075906 13.164977 3.406416 11.105819 48 H 9.555017 5.889513 11.091883 3.405840 9.031023 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523522 8.388892 33 H 5.760561 4.917483 6.853107 6.159315 7.024234 34 H 6.967852 6.392515 8.195953 7.711693 8.523443 35 H 6.165433 4.640018 7.103099 5.822129 6.956033 36 H 7.644275 6.331746 8.697795 7.564944 8.663200 37 H 6.465367 5.532856 7.557277 6.772889 7.691339 38 H 6.941314 5.232789 7.797633 6.318446 7.526724 39 H 8.742538 6.938316 9.626657 8.016560 9.304287 40 H 11.146385 10.215083 12.380335 11.546067 12.563444 41 H 11.163745 9.421686 12.094708 10.501218 11.793716 42 H 9.253006 8.554415 10.402852 9.785274 10.644425 43 H 2.922142 4.302864 4.253105 5.302095 5.281334 44 H 9.922130 8.409873 10.686357 9.294044 10.398791 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348107 3.339763 0.000000 34 H 9.900887 2.572269 1.783362 0.000000 35 H 8.204478 3.061781 4.242459 4.689393 0.000000 36 H 9.946364 2.508469 4.738245 4.531341 1.778360 37 H 9.003848 2.491295 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551192 3.500765 3.436631 39 H 10.460688 4.280408 4.511956 4.671557 3.440652 40 H 13.928099 4.518467 6.127564 4.698528 6.484031 41 H 12.944104 5.765791 6.580098 6.222926 5.499924 42 H 11.950364 4.682611 3.642110 2.538436 6.704335 43 H 6.624268 5.171127 4.619711 5.177147 5.921570 44 H 11.423844 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831624 5.976361 6.978670 6.622314 46 H 4.604824 5.577370 4.406113 5.887846 3.796934 47 H 2.671638 8.955060 7.753304 9.040002 8.118690 48 H 2.672689 8.057875 6.640638 8.249655 6.050698 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058463 4.609626 2.411440 0.000000 40 H 5.016270 6.225299 5.995520 4.955059 0.000000 41 H 4.446381 6.218225 4.747152 2.505785 4.295408 42 H 6.217095 6.996829 4.581951 5.353530 4.200149 43 H 6.845621 5.663564 6.590811 8.268682 9.346260 44 H 7.142182 8.295276 3.774001 4.624574 6.596617 45 H 7.947792 6.665698 7.467771 9.247816 11.186744 46 H 5.509388 4.938288 4.305964 5.913603 9.449611 47 H 9.680462 8.464411 8.834286 10.687376 13.290141 48 H 7.817154 7.195426 6.406390 7.993921 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137052 0.000000 43 H 10.426376 7.483065 0.000000 44 H 5.531113 4.165461 9.326992 0.000000 45 H 11.601971 9.282981 2.275960 10.376345 0.000000 46 H 8.397905 7.972756 4.767856 7.614260 4.292868 47 H 13.148662 11.233799 4.712735 11.635828 2.464322 48 H 10.445782 10.201579 6.321606 9.276754 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186514116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 819 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000003006 -0.000001706 2 9 0.000000016 -0.000002285 -0.000000991 3 9 0.000000092 0.000001158 -0.000001150 4 8 -0.000000021 0.000001368 0.000000445 5 7 -0.000000130 -0.000001088 0.000002370 6 7 0.000000039 -0.000000240 -0.000001099 7 7 -0.000000244 0.000000168 0.000003290 8 7 -0.000000216 -0.000001085 0.000004086 9 7 -0.000000067 0.000002563 0.000001258 10 6 0.000000018 0.000000002 -0.000000078 11 6 0.000000091 -0.000000411 -0.000001729 12 6 -0.000000115 -0.000001301 0.000001085 13 6 0.000000031 0.000000331 -0.000000408 14 6 0.000000186 0.000000990 -0.000002790 15 6 0.000000092 -0.000000989 -0.000001441 16 6 0.000000048 -0.000000888 -0.000000817 17 6 0.000000046 0.000001828 -0.000000235 18 6 -0.000000011 -0.000001091 -0.000000860 19 6 0.000000047 -0.000000590 -0.000001101 20 6 0.000000069 0.000002112 -0.000000488 21 6 -0.000000128 -0.000001894 0.000002931 22 6 0.000000019 -0.000002619 -0.000001180 23 6 0.000000079 0.000000927 -0.000000897 24 6 0.000000028 -0.000000321 -0.000000445 25 6 -0.000000363 0.000000063 0.000004260 26 6 0.000000128 -0.000001066 -0.000000528 27 6 0.000000003 0.000001290 -0.000000042 28 6 0.000000001 -0.000000317 -0.000000222 29 6 0.000000101 0.000002021 0.000000543 30 6 0.000000011 0.000001187 0.000000447 31 6 -0.000000043 0.000002053 0.000000884 32 1 0.000000114 -0.000001344 -0.000002228 33 1 -0.000000131 -0.000001305 0.000001430 34 1 -0.000000072 -0.000002460 0.000000564 35 1 0.000000183 0.000001927 -0.000002301 36 1 0.000000200 0.000001438 -0.000003000 37 1 0.000000262 0.000000655 -0.000003923 38 1 -0.000000064 0.000001487 0.000001519 39 1 0.000000039 0.000002741 0.000000074 40 1 0.000000066 -0.000001554 -0.000001406 41 1 0.000000079 0.000003281 -0.000000370 42 1 -0.000000203 -0.000002990 0.000002404 43 1 0.000000015 -0.000003559 -0.000001168 44 1 -0.000000320 0.000000970 0.000005142 45 1 0.000000006 -0.000002278 -0.000000978 46 1 -0.000000007 0.000001858 0.000000123 47 1 -0.000000032 -0.000000949 -0.000000187 48 1 -0.000000027 0.000003209 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001473 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 0.000000041 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 3.87D-11 DEPred=-1.47D-12 R=-2.63D+01 Trust test=-2.63D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.75483607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 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1.05277 0.00000 0.00000 0.00001 0.00001 1.05278 D12 3.12415 0.00000 0.00000 0.00001 0.00001 3.12416 D13 1.96262 0.00000 0.00000 0.00001 0.00001 1.96262 D14 -2.24570 0.00000 0.00000 0.00000 0.00000 -2.24570 D15 -0.17431 0.00000 0.00000 0.00000 0.00000 -0.17431 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12805 0.00000 0.00000 0.00001 0.00001 0.12805 D20 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 0.00000 0.00000 0.00000 0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 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-3.03556 0.00000 0.00000 0.00001 0.00001 -3.03555 D49 0.10956 0.00000 0.00000 0.00001 0.00001 0.10957 D50 1.19038 0.00000 0.00000 0.00001 0.00001 1.19039 D51 -1.94769 0.00000 0.00000 0.00001 0.00001 -1.94767 D52 -0.92829 -0.00000 0.00000 0.00001 0.00001 -0.92828 D53 2.21683 0.00000 0.00000 0.00001 0.00001 2.21684 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03373 -0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 0.00000 0.00000 -0.00000 -0.00000 -3.12371 D61 1.05926 0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86273 0.00000 0.00000 -0.00001 -0.00001 1.86272 D64 -1.27691 0.00000 0.00000 -0.00001 -0.00001 -1.27692 D65 -2.26088 0.00000 0.00000 -0.00001 -0.00001 -2.26089 D66 0.88267 -0.00000 0.00000 -0.00001 -0.00001 0.88266 D67 -0.17236 0.00000 0.00000 -0.00001 -0.00001 -0.17237 D68 2.97119 0.00000 0.00000 -0.00001 -0.00001 2.97118 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00003 0.00003 -2.95271 D90 0.18921 0.00000 0.00000 0.00003 0.00003 0.18924 D91 0.19862 0.00000 0.00000 0.00003 0.00003 0.19865 D92 -2.94261 0.00000 0.00000 0.00003 0.00003 -2.94258 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.207032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571545 2.611219 2 9 0 -3.549526 -0.897106 1.751080 3 9 0 -6.947287 -0.978543 -1.464780 4 8 0 -0.786411 0.288447 -1.238364 5 7 0 -2.180533 2.002262 0.773489 6 7 0 1.563260 -1.046932 0.241366 7 7 0 -1.974269 2.736713 -0.338706 8 7 0 -3.798897 3.473441 0.762271 9 7 0 8.678240 0.816096 -1.719457 10 6 0 -1.504054 -0.188465 -0.127708 11 6 0 -0.870759 -1.550147 0.279581 12 6 0 -1.369836 0.828213 1.031397 13 6 0 -2.977506 -0.400394 -0.488771 14 6 0 -0.778380 -2.495452 -0.920795 15 6 0 0.492173 -1.365259 0.895443 16 6 0 -3.933658 -0.749677 0.462335 17 6 0 -3.426571 -0.254434 -1.801824 18 6 0 2.659915 -0.941215 1.072560 19 6 0 -5.271455 -0.949376 0.170835 20 6 0 -4.760801 -0.446807 -2.148062 21 6 0 -3.278487 2.444671 1.407138 22 6 0 2.403261 -1.186789 2.393782 23 6 0 -5.659414 -0.790791 -1.151152 24 6 0 3.963375 -0.574836 0.487432 25 6 0 -2.968166 3.607874 -0.299681 26 6 0 5.148927 -0.668190 1.227451 27 6 0 4.018642 -0.123087 -0.836913 28 6 0 6.363553 -0.309384 0.665067 29 6 0 5.229492 0.236656 -1.409416 30 6 0 6.405831 0.145850 -0.657928 31 6 0 7.664683 0.517205 -1.246617 32 1 0 -1.528606 -1.982805 1.041203 33 1 0 -0.322146 1.130808 1.103920 34 1 0 -1.694215 0.405389 1.982313 35 1 0 -0.109016 -2.071949 -1.670129 36 1 0 -1.764315 -2.646625 -1.366326 37 1 0 -0.385584 -3.463909 -0.603906 38 1 0 -1.010281 1.228980 -1.350750 39 1 0 -2.700455 0.008077 -2.562262 40 1 0 -5.980415 -1.215598 0.944459 41 1 0 -5.107668 -0.334475 -3.168017 42 1 0 -3.645437 1.993843 2.318760 43 1 0 3.080921 -1.154915 3.233787 44 1 0 -3.090191 4.364744 -1.060825 45 1 0 5.128724 -1.036496 2.247620 46 1 0 3.098642 -0.057485 -1.406011 47 1 0 7.280459 -0.384557 1.238708 48 1 0 5.271324 0.588790 -2.434039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970437 3.352039 6.051198 2.988024 0.000000 6 N 2.561595 5.333129 8.680151 3.081200 4.857646 7 N 5.886843 4.478089 6.308889 2.866076 1.348681 8 N 7.036552 4.487940 5.890015 4.818900 2.187143 9 N 9.348775 12.825675 15.730311 9.491548 11.204228 10 C 3.804036 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125310 6.347733 2.385729 3.818254 12 C 3.567232 2.871536 6.372067 2.404900 1.449875 13 C 4.983469 2.364500 4.128681 2.416048 2.828644 14 C 3.955747 4.168078 6.375919 2.801966 5.006602 15 C 1.746458 4.157717 7.814459 2.987081 4.300980 16 C 5.213296 1.352832 3.584427 3.724949 3.277717 17 C 6.213507 3.612654 3.610177 2.753661 3.643834 18 C 2.536444 6.246559 9.936691 4.327771 5.673045 19 C 6.521844 2.337722 2.341901 4.861448 4.316151 20 C 7.363713 4.107707 2.351667 4.142937 4.603388 21 C 5.810708 3.370345 5.781557 4.225922 1.342661 22 C 1.716612 5.994385 10.117540 5.053989 5.814341 23 C 7.468286 3.589690 1.338742 4.991845 4.858807 24 C 3.983085 7.625244 11.091287 5.126802 6.668648 25 C 7.005977 4.983818 6.182724 4.081639 2.085677 26 C 4.704223 8.717205 12.396080 6.497971 7.813986 27 C 4.970671 8.035794 11.017152 4.839324 6.748354 28 C 6.078993 9.989693 13.496758 7.423101 8.851941 29 C 6.288889 9.399219 12.237391 6.018557 7.924072 30 C 6.759237 10.295640 13.424643 7.217034 8.900611 31 C 8.193566 11.693800 14.689947 8.454194 10.159454 32 H 2.793055 2.401413 6.053974 3.302403 4.046905 33 H 3.272984 3.866165 7.412158 2.532076 2.078995 34 H 3.201747 2.278628 6.433700 3.348215 2.061011 35 H 4.394184 4.992197 6.928179 2.493343 5.182822 36 H 4.823990 3.995749 5.445676 3.096340 5.134608 37 H 3.898100 4.705843 7.069236 3.826667 5.915918 38 H 5.159403 4.537549 6.335156 0.973319 2.545554 39 H 6.413105 4.488339 4.495938 2.344116 3.921011 40 H 6.937539 2.580948 2.606813 5.831342 4.982264 41 H 8.317328 5.190556 2.588443 4.773349 5.437273 42 H 5.662966 2.947719 5.835450 4.871913 2.129291 43 H 2.453563 6.799097 11.075766 6.086023 6.610880 44 H 7.964195 5.983717 6.602355 4.685629 3.126261 45 H 4.431680 8.693561 12.633896 6.992595 8.051854 46 H 4.896165 7.407450 10.088235 3.904025 6.071447 47 H 6.783164 10.854207 14.494496 8.465412 9.768505 48 H 7.114329 9.875753 12.356798 6.181909 8.235066 6 7 8 9 10 6 N 0.000000 7 N 5.212155 0.000000 8 N 7.032627 2.254814 0.000000 9 N 7.611743 10.911974 12.996130 0.000000 10 C 3.206493 2.970233 4.412246 10.354802 0.000000 11 C 2.485787 4.469584 5.834674 10.038857 1.555997 12 C 3.569785 2.425880 3.601388 10.417829 1.547635 13 C 4.644316 3.297036 4.152877 11.783499 1.531777 14 C 2.988663 5.398567 6.898110 10.051461 2.545149 15 C 1.294750 4.942938 6.468696 8.866098 2.533102 16 C 5.509383 4.078699 4.235900 12.894643 2.562437 17 C 5.449871 3.632748 4.539853 12.152335 2.550115 18 C 1.380113 6.082309 7.829541 6.863216 4.398400 19 C 6.835776 4.971752 4.698887 14.187463 3.855052 20 C 6.786992 4.601448 4.976308 13.505053 3.841220 21 C 6.082173 2.198692 1.321003 12.465599 3.526722 22 C 2.314747 6.482524 7.927568 7.765671 4.756224 23 C 7.360145 5.165622 5.030546 14.438607 4.321718 24 C 2.458450 6.848684 8.758821 5.388414 5.515475 25 C 6.518725 1.322224 1.354964 12.060206 4.072516 26 C 3.738023 8.048982 9.870817 4.831503 6.806522 27 C 2.836385 6.658952 8.752503 4.834542 5.568431 28 C 4.875070 8.933394 10.844104 3.508623 7.908373 29 C 4.220656 7.700057 9.833860 3.510803 6.867616 30 C 5.067736 8.777275 10.827109 2.596135 7.934682 31 C 6.472093 9.932770 12.007857 1.157675 9.263675 32 H 3.327948 4.937268 5.916303 10.937769 2.141638 33 H 3.006877 2.718384 4.206239 9.438085 2.157382 34 H 3.968788 3.301610 3.915499 11.020871 2.200230 35 H 2.738791 5.326827 7.091061 9.249816 2.805835 36 H 4.026965 5.484561 6.791587 11.007365 2.764862 37 H 3.217803 6.406400 7.851367 10.085425 3.493748 38 H 3.786518 2.055910 4.156783 9.704321 1.936180 39 H 5.210820 3.594023 4.926240 11.438441 2.719753 40 H 7.578247 5.772043 5.174872 15.036635 4.716180 41 H 7.525475 5.220669 5.626747 13.909471 4.717079 42 H 6.379060 3.225955 2.153002 13.021801 3.915763 43 H 3.357013 7.311800 8.652281 7.729779 5.766773 44 H 7.255105 2.101720 2.149503 12.309455 4.911034 45 H 4.091173 8.448591 10.111786 5.636387 7.096132 46 H 2.459726 5.889066 8.046423 5.656263 4.778705 47 H 5.841215 9.893459 11.741518 3.485126 8.892312 48 H 4.856245 7.842360 10.040245 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530809 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171041 3.063781 1.393136 3.862196 4.489377 17 C 3.541651 3.664618 1.395375 3.579286 4.885257 18 C 3.669506 4.401302 5.874586 4.267434 2.215917 19 C 4.442846 4.372988 2.449217 4.875421 5.823867 20 C 4.716273 4.820091 2.436296 4.643577 6.140050 21 C 4.798657 2.529242 3.432121 6.006215 5.384726 22 C 3.914215 4.489163 6.154688 4.777223 2.434979 23 C 5.055179 5.077910 2.789944 5.175270 6.508501 24 C 4.935918 5.541442 7.011364 5.306233 3.583362 25 C 5.598200 3.471735 4.012737 6.513950 6.175299 26 C 6.157347 6.691182 8.309996 6.564055 4.720327 27 C 5.214337 5.781976 7.010292 5.352250 4.120684 28 C 7.350059 7.825192 9.412492 7.635513 5.970012 29 C 6.577115 7.061065 8.283009 6.617983 5.506423 30 C 7.530212 7.986265 9.400745 7.658882 6.298235 31 C 8.913866 9.322479 10.708525 8.970373 7.718614 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857977 1.092922 3.454300 4.178204 2.633805 34 H 2.720570 1.090066 2.898687 4.204958 3.016086 35 H 2.157289 4.159188 3.523910 1.090369 2.728186 36 H 2.170188 4.240187 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225057 2.442236 2.695893 3.756332 3.746041 39 H 3.721817 3.918872 2.131424 3.557590 4.902515 40 H 5.163581 5.044022 3.425809 5.672598 6.474504 41 H 5.595998 5.740933 3.423492 5.335032 6.995173 42 H 4.941352 2.862579 3.749765 6.234461 5.516268 43 H 4.949679 5.347200 7.150614 5.826817 3.494812 44 H 6.458213 4.454668 4.800676 7.240606 7.035145 45 H 6.334889 6.869325 8.579244 6.860123 4.840875 46 H 4.563486 5.166499 6.154550 4.605477 3.714921 47 H 8.289806 8.737356 10.402417 8.606057 6.867345 48 H 7.047267 7.494770 8.532628 6.957110 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394960 4.195776 6.844033 4.125521 4.816362 22 C 6.639133 7.242881 1.368139 7.993693 8.514675 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899008 7.743039 1.474997 9.247843 9.114464 25 C 4.527813 4.169412 7.365633 5.127870 4.803175 26 C 9.115118 9.104222 2.508727 10.477589 10.471189 27 C 8.082063 7.508628 2.482249 9.381057 8.882710 28 C 10.308613 10.096291 3.779179 11.663073 11.475357 29 C 9.404234 8.678858 3.761690 10.685213 10.040851 30 C 10.438486 9.906808 4.267105 11.757780 11.281197 31 C 11.791820 11.131918 5.705548 13.095943 12.495382 32 H 2.764049 3.830449 4.316203 3.979251 4.793515 33 H 4.121999 4.472102 3.631384 5.449172 5.724152 34 H 2.942723 4.213801 4.647520 4.232434 5.214421 35 H 4.574243 3.785086 4.058064 5.594650 4.950618 36 H 3.412984 2.945391 5.332017 4.188502 3.798583 37 H 4.592685 4.580757 4.295299 5.549310 5.534424 38 H 3.968437 2.870965 4.904336 5.021759 4.184539 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153774 3.871438 8.645635 1.082586 3.412064 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325100 4.699135 7.065766 3.989995 5.210884 43 H 7.553111 8.277421 2.212197 8.898658 9.537207 44 H 5.402662 4.690313 8.109763 5.874928 5.208075 45 H 9.241011 9.497510 2.735847 10.605865 10.838471 46 H 7.309110 6.540172 2.667728 8.563903 7.903990 47 H 11.246888 11.131139 4.656919 12.609914 12.508638 48 H 9.742288 8.761512 4.632128 10.968205 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762549 8.816467 0.000000 24 C 7.899864 2.538230 9.763691 0.000000 25 C 2.088677 7.687377 5.226478 8.133933 0.000000 26 C 8.985738 3.027863 11.067656 1.400670 9.300755 27 C 8.054641 3.765410 9.706150 1.400365 7.938777 28 C 10.055069 4.409332 12.168900 2.421337 10.166446 29 C 9.230060 4.947534 10.940321 2.420662 8.932985 30 C 10.165387 5.206672 12.111594 2.792280 9.999289 31 C 11.424120 6.621078 13.388485 4.230740 11.113344 32 H 4.774781 4.233519 4.826063 5.696569 5.926719 33 H 3.249327 3.803004 6.104451 4.653490 3.886821 34 H 2.645640 4.415161 5.193482 5.933282 4.133565 35 H 6.317830 4.859054 5.719932 4.845697 6.504864 36 H 5.992170 5.799846 4.319978 6.366723 6.457998 37 H 6.879280 4.684982 5.937871 5.333967 7.534746 38 H 3.772083 5.613352 5.072844 5.600885 3.255334 39 H 4.693319 7.213736 3.374145 7.351670 4.260221 40 H 4.572970 8.508078 2.162195 9.974889 5.821289 41 H 5.656996 9.384780 2.140186 9.782837 5.324184 42 H 1.081181 6.834383 4.883706 8.236862 3.149607 43 H 7.532312 1.079745 9.785383 2.942394 8.471187 44 H 3.132568 8.540014 5.760956 8.749249 1.080316 45 H 9.138169 2.733515 11.313529 2.160887 9.675668 46 H 7.405563 4.024587 8.792396 2.144887 7.173910 47 H 10.932714 5.075907 13.164982 3.406416 11.105875 48 H 9.555009 5.889509 11.091892 3.405840 9.031033 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407721 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455753 2.456698 1.438460 32 H 6.808256 6.144741 8.076385 7.523525 8.388892 33 H 5.760580 4.917472 6.853124 6.159306 7.024239 34 H 6.967853 6.392500 8.195954 7.711680 8.523437 35 H 6.165425 4.640029 7.103092 5.822138 6.956034 36 H 7.644266 6.331755 8.697787 7.564953 8.663200 37 H 6.465348 5.532865 7.557259 6.772895 7.691333 38 H 6.941340 5.232799 7.797660 6.318459 7.526745 39 H 8.742543 6.938322 9.626665 8.016569 9.304296 40 H 11.146389 10.215088 12.380340 11.546072 12.563450 41 H 11.163746 9.421691 12.094713 10.501226 11.793724 42 H 9.253010 8.554401 10.402857 9.785263 10.644423 43 H 2.922145 4.302858 4.253106 5.302090 5.281331 44 H 9.922182 8.409892 10.686415 9.294071 10.398838 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348112 3.339770 0.000000 34 H 9.900882 2.572273 1.783362 0.000000 35 H 8.204479 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508468 4.738245 4.531345 1.778360 37 H 9.003841 2.491295 4.902256 4.834513 1.775070 38 H 8.704739 4.038027 2.551191 3.500768 3.436628 39 H 10.460700 4.280397 4.511959 4.671567 3.440635 40 H 13.928106 4.518470 6.127565 4.698537 6.484037 41 H 12.944114 5.765779 6.580101 6.222939 5.499910 42 H 11.950364 4.682612 3.642105 2.538435 6.704340 43 H 6.624264 5.171128 4.619710 5.177128 5.921574 44 H 11.423896 6.866473 4.775619 5.185165 7.119669 45 H 4.588547 6.831617 5.976390 6.978676 6.622298 46 H 4.604825 5.577377 4.406085 5.887824 3.796958 47 H 2.671637 8.955056 7.753328 9.040007 8.118679 48 H 2.672689 8.057882 6.640621 8.249638 6.050714 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058441 4.609606 2.411442 0.000000 40 H 5.016280 6.225309 5.995513 4.955059 0.000000 41 H 4.446362 6.218207 4.747150 2.505784 4.295408 42 H 6.217107 6.996833 4.581961 5.353563 4.200159 43 H 6.845623 5.663567 6.590817 8.268678 9.346257 44 H 7.142169 8.295269 3.774004 4.624582 6.596573 45 H 7.947774 6.665668 7.467800 9.247819 11.186746 46 H 5.509407 4.938312 4.305960 5.913607 9.449614 47 H 9.680449 8.464387 8.834317 10.687384 13.290146 48 H 7.817170 7.195440 6.406397 7.993931 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137094 0.000000 43 H 10.426371 7.483037 0.000000 44 H 5.531106 4.165461 9.327001 0.000000 45 H 11.601969 9.282991 2.275971 10.376405 0.000000 46 H 8.397911 7.972733 4.767849 7.614258 4.292868 47 H 13.148666 11.233810 4.712738 11.635897 2.464323 48 H 10.445794 10.201564 6.321599 9.276771 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891434 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186508333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3235 505. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000002962 -0.000001762 2 9 0.000000017 -0.000002400 -0.000001061 3 9 -0.000000031 0.000001175 -0.000001196 4 8 -0.000000004 0.000001361 0.000000285 5 7 -0.000000530 -0.000001322 0.000002247 6 7 0.000000055 -0.000000054 -0.000000679 7 7 -0.000000076 0.000000131 0.000003419 8 7 -0.000000368 -0.000001112 0.000003981 9 7 -0.000000020 0.000002644 0.000001219 10 6 -0.000000015 0.000000065 0.000000057 11 6 0.000000089 -0.000000367 -0.000001524 12 6 0.000000100 -0.000001219 0.000001062 13 6 -0.000000179 0.000000286 -0.000000586 14 6 0.000000174 0.000000867 -0.000002851 15 6 0.000000398 -0.000001166 -0.000001533 16 6 0.000000165 -0.000000676 -0.000000733 17 6 0.000000144 0.000001813 -0.000000246 18 6 -0.000000030 -0.000000939 -0.000001296 19 6 0.000000041 -0.000000665 -0.000001095 20 6 0.000000054 0.000002177 -0.000000574 21 6 0.000000130 -0.000002042 0.000002773 22 6 0.000000255 -0.000002799 -0.000001253 23 6 0.000000179 0.000000885 -0.000000747 24 6 0.000000036 -0.000000227 -0.000000518 25 6 -0.000000325 0.000000216 0.000004490 26 6 -0.000000143 -0.000001034 -0.000000640 27 6 -0.000000028 0.000001192 0.000000100 28 6 -0.000000260 -0.000000504 0.000000436 29 6 -0.000000412 0.000001877 0.000000469 30 6 0.000000046 0.000001306 0.000000161 31 6 0.000000200 0.000002069 0.000000757 32 1 0.000000158 -0.000001293 -0.000002173 33 1 -0.000000088 -0.000001392 0.000001500 34 1 -0.000000117 -0.000002451 0.000000498 35 1 0.000000187 0.000001924 -0.000002280 36 1 0.000000270 0.000001441 -0.000002966 37 1 0.000000236 0.000000680 -0.000003934 38 1 -0.000000106 0.000001480 0.000001580 39 1 0.000000079 0.000002838 0.000000135 40 1 0.000000086 -0.000001578 -0.000001356 41 1 0.000000056 0.000003323 -0.000000405 42 1 -0.000000303 -0.000002905 0.000002297 43 1 0.000000092 -0.000003566 -0.000001121 44 1 -0.000000327 0.000001045 0.000005167 45 1 0.000000077 -0.000002230 -0.000000953 46 1 0.000000194 0.000001801 0.000000122 47 1 0.000000136 -0.000000893 -0.000000084 48 1 0.000000011 0.000003202 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005167 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000107 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 9.09D-12 DEPred=-1.21D-11 R=-7.53D-01 Trust test=-7.53D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.04128707D-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: 0.18116 0.81884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A14 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90034 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 0.00000 -0.00000 0.00000 -0.00000 2.06735 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 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D115 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.722592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571561 2.611215 2 9 0 -3.549524 -0.897116 1.751078 3 9 0 -6.947290 -0.978535 -1.464777 4 8 0 -0.786412 0.288444 -1.238366 5 7 0 -2.180528 2.002259 0.773488 6 7 0 1.563258 -1.046933 0.241365 7 7 0 -1.974258 2.736712 -0.338704 8 7 0 -3.798881 3.473450 0.762276 9 7 0 8.678234 0.816108 -1.719456 10 6 0 -1.504054 -0.188469 -0.127710 11 6 0 -0.870760 -1.550152 0.279578 12 6 0 -1.369835 0.828207 1.031396 13 6 0 -2.977507 -0.400396 -0.488772 14 6 0 -0.778382 -2.495456 -0.920799 15 6 0 0.492172 -1.365266 0.895441 16 6 0 -3.933658 -0.749680 0.462335 17 6 0 -3.426573 -0.254429 -1.801824 18 6 0 2.659913 -0.941219 1.072559 19 6 0 -5.271456 -0.949377 0.170836 20 6 0 -4.760805 -0.446798 -2.148060 21 6 0 -3.278479 2.444673 1.407139 22 6 0 2.403260 -1.186803 2.393779 23 6 0 -5.659416 -0.790786 -1.151150 24 6 0 3.963372 -0.574836 0.487432 25 6 0 -2.968150 3.607881 -0.299676 26 6 0 5.148921 -0.668161 1.227460 27 6 0 4.018642 -0.123111 -0.836921 28 6 0 6.363546 -0.309353 0.665076 29 6 0 5.229491 0.236634 -1.409424 30 6 0 6.405827 0.145856 -0.657927 31 6 0 7.664678 0.517215 -1.246616 32 1 0 -1.528608 -1.982810 1.041200 33 1 0 -0.322144 1.130799 1.103923 34 1 0 -1.694217 0.405383 1.982311 35 1 0 -0.109016 -2.071953 -1.670132 36 1 0 -1.764317 -2.646626 -1.366331 37 1 0 -0.385588 -3.463914 -0.603911 38 1 0 -1.010278 1.228977 -1.350749 39 1 0 -2.700459 0.008085 -2.562261 40 1 0 -5.980414 -1.215602 0.944460 41 1 0 -5.107673 -0.334461 -3.168014 42 1 0 -3.645432 1.993846 2.318760 43 1 0 3.080921 -1.154935 3.233784 44 1 0 -3.090169 4.364755 -1.060817 45 1 0 5.128717 -1.036446 2.247637 46 1 0 3.098645 -0.057531 -1.406025 47 1 0 7.280449 -0.384503 1.238725 48 1 0 5.271325 0.588749 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541213 4.239943 6.293880 0.000000 5 N 4.970442 3.352045 6.051197 2.988023 0.000000 6 N 2.561594 5.333125 8.680151 3.081198 4.857640 7 N 5.886846 4.478098 6.308895 2.866076 1.348681 8 N 7.036557 4.487957 5.890026 4.818900 2.187143 9 N 9.348776 12.825670 15.730309 9.491544 11.204216 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125307 6.347735 2.385729 3.818254 12 C 3.567237 2.871538 6.372065 2.404900 1.449875 13 C 4.983470 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168074 6.375922 2.801966 5.006602 15 C 1.746458 4.157714 7.814460 2.987082 4.300979 16 C 5.213295 1.352832 3.584427 3.724949 3.277720 17 C 6.213510 3.612654 3.610177 2.753661 3.643830 18 C 2.536445 6.246555 9.936691 4.327771 5.673040 19 C 6.521843 2.337722 2.341901 4.861447 4.316154 20 C 7.363715 4.107707 2.351667 4.142937 4.603385 21 C 5.810714 3.370358 5.781560 4.225922 1.342661 22 C 1.716613 5.994382 10.117540 5.053992 5.814342 23 C 7.468286 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625239 11.091287 5.126800 6.668640 25 C 7.005980 4.983832 6.182736 4.081639 2.085677 26 C 4.704224 8.717198 12.396079 6.497966 7.813965 27 C 4.970672 8.035793 11.017151 4.839326 6.748358 28 C 6.078994 9.989686 13.496757 7.423096 8.851921 29 C 6.288890 9.399217 12.237390 6.018558 7.924073 30 C 6.759238 10.295636 13.424642 7.217031 8.900600 31 C 8.193567 11.693795 14.689945 8.454190 10.159442 32 H 2.793054 2.401408 6.053975 3.302403 4.046906 33 H 3.272986 3.866165 7.412157 2.532078 2.078995 34 H 3.201754 2.278626 6.433694 3.348215 2.061011 35 H 4.394181 4.992195 6.928183 2.493343 5.182822 36 H 4.823988 3.995746 5.445680 3.096338 5.134607 37 H 3.898096 4.705838 7.069239 3.826667 5.915918 38 H 5.159405 4.537551 6.335158 0.973319 2.545552 39 H 6.413108 4.488339 4.495939 2.344115 3.921005 40 H 6.937537 2.580948 2.606813 5.831341 4.982268 41 H 8.317330 5.190557 2.588443 4.773348 5.437268 42 H 5.662974 2.947732 5.835449 4.871913 2.129291 43 H 2.453563 6.799095 11.075767 6.086027 6.610883 44 H 7.964198 5.983731 6.602371 4.685630 3.126261 45 H 4.431680 8.693552 12.633896 6.992588 8.051826 46 H 4.896166 7.407452 10.088236 3.904033 6.071464 47 H 6.783163 10.854197 14.494494 8.465405 9.768478 48 H 7.114331 9.875753 12.356797 6.181911 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611743 10.911956 12.996110 0.000000 10 C 3.206491 2.970235 4.412250 10.354797 0.000000 11 C 2.485787 4.469585 5.834678 10.038856 1.555997 12 C 3.569780 2.425880 3.601389 10.417822 1.547634 13 C 4.644315 3.297040 4.152885 11.783496 1.531777 14 C 2.988666 5.398569 6.898115 10.051463 2.545149 15 C 1.294749 4.942936 6.468697 8.866098 2.533102 16 C 5.509380 4.078706 4.235913 12.894639 2.562437 17 C 5.449872 3.632749 4.539856 12.152333 2.550115 18 C 1.380113 6.082301 7.829534 6.863216 4.398398 19 C 6.835774 4.971760 4.698901 14.187459 3.855052 20 C 6.786994 4.601451 4.976313 13.505051 3.841220 21 C 6.082167 2.198692 1.321003 12.465585 3.526724 22 C 2.314747 6.482523 7.927566 7.765672 4.756226 23 C 7.360145 5.165627 5.030556 14.438604 4.321718 24 C 2.458449 6.848672 8.758809 5.388414 5.515472 25 C 6.518717 1.322224 1.354964 12.060184 4.072519 26 C 3.738024 8.048957 9.870790 4.831503 6.806516 27 C 2.836382 6.658954 8.752505 4.834542 5.568432 28 C 4.875071 8.933368 10.844075 3.508624 7.908366 29 C 4.220654 7.700055 9.833858 3.510803 6.867615 30 C 5.067736 8.777259 10.827092 2.596135 7.934679 31 C 6.472092 9.932752 12.007838 1.157675 9.263671 32 H 3.327948 4.937269 5.916309 10.937769 2.141638 33 H 3.006870 2.718383 4.206238 9.438078 2.157382 34 H 3.968786 3.301610 3.915499 11.020868 2.200230 35 H 2.738793 5.326827 7.091064 9.249816 2.805835 36 H 4.026967 5.484563 6.791594 11.007366 2.764861 37 H 3.217808 6.406401 7.851372 10.085430 3.493748 38 H 3.786513 2.055908 4.156782 9.704312 1.936180 39 H 5.210822 3.594020 4.926238 11.438438 2.719753 40 H 7.578244 5.772052 5.174889 15.036631 4.716180 41 H 7.525477 5.220670 5.626749 13.909471 4.717079 42 H 6.379056 3.225955 2.153002 13.021790 3.915764 43 H 3.357013 7.311800 8.652281 7.729782 5.766775 44 H 7.255097 2.101720 2.149503 12.309428 4.911038 45 H 4.091177 8.448558 10.111749 5.636387 7.096125 46 H 2.459720 5.889084 8.046441 5.656262 4.778710 47 H 5.841217 9.893426 11.741480 3.485127 8.892304 48 H 4.856241 7.842367 10.040252 3.488463 7.199240 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862196 4.489376 17 C 3.541654 3.664616 1.395375 3.579291 4.885259 18 C 3.669506 4.401299 5.874586 4.267436 2.215917 19 C 4.442846 4.372988 2.449217 4.875422 5.823867 20 C 4.716276 4.820089 2.436296 4.643582 6.140052 21 C 4.798659 2.529242 3.432125 6.006218 5.384726 22 C 3.914215 4.489164 6.154688 4.777222 2.434979 23 C 5.055180 5.077909 2.789944 5.175273 6.508502 24 C 4.935918 5.541437 7.011363 5.306235 3.583362 25 C 5.598203 3.471736 4.012745 6.513954 6.175299 26 C 6.157349 6.691168 8.309992 6.564064 4.720328 27 C 5.214334 5.781981 7.010292 5.352243 4.120682 28 C 7.350060 7.825178 9.412488 7.635522 5.970013 29 C 6.577112 7.061067 8.283009 6.617977 5.506422 30 C 7.530212 7.986259 9.400743 7.658884 6.298235 31 C 8.913865 9.322472 10.708522 8.970374 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178203 2.633803 34 H 2.720570 1.090066 2.898683 4.204958 3.016087 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240187 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225057 2.442235 2.695895 3.756333 3.746041 39 H 3.721820 3.918869 2.131424 3.557597 4.902518 40 H 5.163580 5.044022 3.425809 5.672597 6.474502 41 H 5.596001 5.740931 3.423491 5.335039 6.995176 42 H 4.941355 2.862580 3.749767 6.234465 5.516270 43 H 4.949678 5.347204 7.150615 5.826816 3.494812 44 H 6.458216 4.454669 4.800686 7.240612 7.035144 45 H 6.334894 6.869304 8.579240 6.860140 4.840879 46 H 4.563480 5.166514 6.154553 4.605460 3.714918 47 H 8.289808 8.737337 10.402411 8.606070 6.867347 48 H 7.047262 7.494777 8.532629 6.957098 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195775 6.844027 4.125528 4.816361 22 C 6.639132 7.242883 1.368139 7.993692 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743039 1.474997 9.247841 9.114465 25 C 4.527826 4.169416 7.365625 5.127884 4.803182 26 C 9.115113 9.104220 2.508727 10.477585 10.471188 27 C 8.082062 7.508629 2.482250 9.381056 8.882710 28 C 10.308608 10.096289 3.779179 11.663069 11.475356 29 C 9.404233 8.678858 3.761690 10.685211 10.040850 30 C 10.438483 9.906807 4.267105 11.757777 11.281197 31 C 11.791817 11.131916 5.705548 13.095940 12.495381 32 H 2.764048 3.830451 4.316203 3.979250 4.793517 33 H 4.121998 4.472102 3.631378 5.449172 5.724151 34 H 2.942719 4.213797 4.647520 4.232429 5.214416 35 H 4.574243 3.785092 4.058064 5.594651 4.950624 36 H 3.412984 2.945396 5.332018 4.188503 3.798589 37 H 4.592684 4.580762 4.295302 5.549309 5.534429 38 H 3.968439 2.870966 4.904333 5.021761 4.184540 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325105 4.699132 7.065763 3.989999 5.210880 43 H 7.553110 8.277423 2.212197 8.898657 9.537209 44 H 5.402676 4.690321 8.109753 5.874945 5.208086 45 H 9.241005 9.497509 2.735848 10.605861 10.838472 46 H 7.309112 6.540175 2.667728 8.563905 7.903992 47 H 11.246881 11.131136 4.656919 12.609909 12.508636 48 H 9.742287 8.761512 4.632128 10.968204 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762552 8.816467 0.000000 24 C 7.899854 2.538231 9.763690 0.000000 25 C 2.088677 7.687375 5.226489 8.133920 0.000000 26 C 8.985715 3.027861 11.067654 1.400670 9.300726 27 C 8.054644 3.765412 9.706150 1.400365 7.938778 28 C 10.055046 4.409331 12.168898 2.421337 10.166416 29 C 9.230061 4.947536 10.940320 2.420662 8.932982 30 C 10.165375 5.206673 12.111592 2.792281 9.999270 31 C 11.424106 6.621079 13.388483 4.230740 11.113323 32 H 4.774785 4.233519 4.826064 5.696569 5.926723 33 H 3.249326 3.803003 6.104450 4.653483 3.886820 34 H 2.645640 4.415165 5.193477 5.933280 4.133565 35 H 6.317832 4.859053 5.719936 4.845698 6.504867 36 H 5.992174 5.799846 4.319982 6.366724 6.458005 37 H 6.879283 4.684981 5.937874 5.333972 7.534750 38 H 3.772081 5.613352 5.072846 5.600879 3.255334 39 H 4.693315 7.213739 3.374146 7.351671 4.260220 40 H 4.572979 8.508075 2.162195 9.974886 5.821305 41 H 5.656993 9.384783 2.140186 9.782839 5.324189 42 H 1.081181 6.834386 4.883705 8.236856 3.149607 43 H 7.532315 1.079745 9.785384 2.942395 8.471187 44 H 3.132568 8.540011 5.760971 8.749233 1.080316 45 H 9.138138 2.733511 11.313528 2.160887 9.675630 46 H 7.405580 4.024591 8.792397 2.144887 7.173928 47 H 10.932683 5.075905 13.164979 3.406416 11.105835 48 H 9.555017 5.889512 11.091892 3.405840 9.031039 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076387 7.523523 8.388892 33 H 5.760561 4.917478 6.853107 6.159310 7.024231 34 H 6.967843 6.392507 8.195944 7.711685 8.523434 35 H 6.165433 4.640020 7.103099 5.822131 6.956035 36 H 7.644275 6.331747 8.697794 7.564946 8.663201 37 H 6.465364 5.532856 7.557274 6.772889 7.691337 38 H 6.941327 5.232800 7.797647 6.318458 7.526737 39 H 8.742542 6.938323 9.626664 8.016569 9.304295 40 H 11.146384 10.215086 12.380335 11.546071 12.563447 41 H 11.163748 9.421693 12.094713 10.501227 11.793724 42 H 9.252992 8.554407 10.402838 9.785265 10.644414 43 H 2.922141 4.302863 4.253105 5.302094 5.281333 44 H 9.922150 8.409891 10.686380 9.294066 10.398816 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348105 3.339768 0.000000 34 H 9.900879 2.572272 1.783362 0.000000 35 H 8.204480 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508469 4.738245 4.531344 1.778360 37 H 9.003846 2.491295 4.902255 4.834512 1.775070 38 H 8.704730 4.038027 2.551192 3.500767 3.436629 39 H 10.460698 4.280400 4.511958 4.671563 3.440643 40 H 13.928102 4.518468 6.127565 4.698533 6.484037 41 H 12.944114 5.765782 6.580101 6.222934 5.499918 42 H 11.950354 4.682617 3.642104 2.538435 6.704343 43 H 6.624267 5.171127 4.619712 5.177134 5.921572 44 H 11.423871 6.866478 4.775618 5.185165 7.119673 45 H 4.588547 6.831623 5.976363 6.978660 6.622313 46 H 4.604824 5.577372 4.406105 5.887838 3.796938 47 H 2.671638 8.955059 7.753305 9.039993 8.118690 48 H 2.672689 8.057877 6.640632 8.249647 6.050701 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058448 4.609614 2.411441 0.000000 40 H 5.016280 6.225307 5.995515 4.955059 0.000000 41 H 4.446369 6.218215 4.747151 2.505785 4.295408 42 H 6.217111 6.996837 4.581960 5.353558 4.200166 43 H 6.845622 5.663565 6.590818 8.268682 9.346255 44 H 7.142176 8.295274 3.774004 4.624584 6.596592 45 H 7.947790 6.665694 7.467783 9.247819 11.186741 46 H 5.509391 4.938290 4.305973 5.913610 9.449615 47 H 9.680461 8.464408 8.834300 10.687382 13.290140 48 H 7.817157 7.195426 6.406401 7.993932 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137088 0.000000 43 H 10.426374 7.483042 0.000000 44 H 5.531115 4.165461 9.327000 0.000000 45 H 11.601971 9.282964 2.275961 10.376364 0.000000 46 H 8.397913 7.972750 4.767855 7.614276 4.292868 47 H 13.148667 11.233784 4.712735 11.635853 2.464322 48 H 10.445794 10.201573 6.321605 9.276777 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185033303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2578 215. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000039 -0.000002966 -0.000001726 2 9 0.000000045 -0.000002365 -0.000000942 3 9 0.000000101 0.000001181 -0.000001145 4 8 0.000000019 0.000001336 0.000000398 5 7 -0.000000264 -0.000001164 0.000002393 6 7 0.000000154 -0.000000124 -0.000001117 7 7 -0.000000143 0.000000244 0.000003209 8 7 -0.000000303 -0.000001241 0.000004067 9 7 -0.000000060 0.000002651 0.000001262 10 6 0.000000041 0.000000060 -0.000000130 11 6 0.000000077 -0.000000410 -0.000001704 12 6 -0.000000003 -0.000001313 0.000001052 13 6 0.000000050 0.000000351 -0.000000454 14 6 0.000000176 0.000000962 -0.000002809 15 6 0.000000052 -0.000001099 -0.000001354 16 6 0.000000011 -0.000000791 -0.000000777 17 6 -0.000000008 0.000001807 -0.000000335 18 6 0.000000011 -0.000001075 -0.000000854 19 6 0.000000005 -0.000000629 -0.000001107 20 6 0.000000064 0.000002138 -0.000000465 21 6 -0.000000238 -0.000001861 0.000002890 22 6 0.000000040 -0.000002683 -0.000001221 23 6 0.000000107 0.000000905 -0.000000923 24 6 -0.000000001 -0.000000287 -0.000000449 25 6 -0.000000260 0.000000142 0.000004372 26 6 0.000000087 -0.000001081 -0.000000557 27 6 0.000000024 0.000001285 -0.000000016 28 6 -0.000000056 -0.000000359 -0.000000066 29 6 -0.000000009 0.000002000 0.000000520 30 6 -0.000000026 0.000001244 0.000000415 31 6 0.000000028 0.000001946 0.000000814 32 1 0.000000113 -0.000001335 -0.000002173 33 1 -0.000000073 -0.000001356 0.000001456 34 1 -0.000000104 -0.000002469 0.000000576 35 1 0.000000188 0.000001927 -0.000002292 36 1 0.000000230 0.000001446 -0.000002981 37 1 0.000000254 0.000000652 -0.000003908 38 1 -0.000000109 0.000001490 0.000001560 39 1 0.000000064 0.000002790 0.000000109 40 1 0.000000071 -0.000001562 -0.000001384 41 1 0.000000083 0.000003296 -0.000000352 42 1 -0.000000218 -0.000002968 0.000002347 43 1 0.000000014 -0.000003556 -0.000001192 44 1 -0.000000308 0.000000993 0.000005149 45 1 0.000000026 -0.000002284 -0.000000984 46 1 0.000000022 0.000001853 0.000000109 47 1 0.000000006 -0.000000944 -0.000000175 48 1 -0.000000020 0.000003220 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001475 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 0.000000034 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -4.87D-11 DEPred=-3.72D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.75740718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82542 0.17458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 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3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.454802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571566 2.611220 2 9 0 -3.549525 -0.897128 1.751077 3 9 0 -6.947289 -0.978526 -1.464780 4 8 0 -0.786408 0.288438 -1.238360 5 7 0 -2.180525 2.002258 0.773486 6 7 0 1.563256 -1.046935 0.241369 7 7 0 -1.974239 2.736716 -0.338701 8 7 0 -3.798878 3.473448 0.762254 9 7 0 8.678225 0.816123 -1.719463 10 6 0 -1.504053 -0.188473 -0.127705 11 6 0 -0.870761 -1.550156 0.279586 12 6 0 -1.369836 0.828204 1.031400 13 6 0 -2.977506 -0.400398 -0.488770 14 6 0 -0.778385 -2.495464 -0.920789 15 6 0 0.492172 -1.365270 0.895446 16 6 0 -3.933658 -0.749686 0.462335 17 6 0 -3.426571 -0.254423 -1.801821 18 6 0 2.659913 -0.941221 1.072562 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760803 -0.446789 -2.148059 21 6 0 -3.278485 2.444669 1.407122 22 6 0 2.403262 -1.186807 2.393782 23 6 0 -5.659415 -0.790781 -1.151151 24 6 0 3.963370 -0.574835 0.487432 25 6 0 -2.968131 3.607884 -0.299684 26 6 0 5.148921 -0.668166 1.227455 27 6 0 4.018636 -0.123102 -0.836919 28 6 0 6.363545 -0.309355 0.665070 29 6 0 5.229483 0.236646 -1.409423 30 6 0 6.405821 0.145863 -0.657932 31 6 0 7.664671 0.517225 -1.246622 32 1 0 -1.528608 -1.982811 1.041209 33 1 0 -0.322145 1.130793 1.103932 34 1 0 -1.694226 0.405382 1.982313 35 1 0 -0.109019 -2.071964 -1.670122 36 1 0 -1.764320 -2.646633 -1.366320 37 1 0 -0.385592 -3.463921 -0.603897 38 1 0 -1.010269 1.228973 -1.350742 39 1 0 -2.700456 0.008095 -2.562256 40 1 0 -5.980415 -1.215607 0.944456 41 1 0 -5.107671 -0.334445 -3.168013 42 1 0 -3.645452 1.993839 2.318735 43 1 0 3.080925 -1.154939 3.233785 44 1 0 -3.090139 4.364761 -1.060824 45 1 0 5.128721 -1.036459 2.247629 46 1 0 3.098636 -0.057518 -1.406019 47 1 0 7.280450 -0.384509 1.238715 48 1 0 5.271313 0.588767 -2.434051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970447 3.352057 6.051195 2.988020 0.000000 6 N 2.561594 5.333123 8.680151 3.081192 4.857636 7 N 5.886845 4.478116 6.308907 2.866076 1.348681 8 N 7.036566 4.487971 5.890012 4.818892 2.187143 9 N 9.348776 12.825668 15.730299 9.491532 11.204202 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567241 2.871542 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955742 4.168064 6.375924 2.801968 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246555 9.936691 4.327765 5.673038 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603378 21 C 5.810726 3.370368 5.781541 4.225915 1.342661 22 C 1.716613 5.994386 10.117544 5.053988 5.814344 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625239 11.091284 5.126792 6.668634 25 C 7.005983 4.983851 6.182743 4.081636 2.085677 26 C 4.704224 8.717200 12.396078 6.497959 7.813964 27 C 4.970671 8.035789 11.017144 4.839315 6.748344 28 C 6.078994 9.989687 13.496753 7.423088 8.851917 29 C 6.288890 9.399212 12.237381 6.018546 7.924058 30 C 6.759238 10.295634 13.424635 7.217021 8.900590 31 C 8.193567 11.693793 14.689937 8.454179 10.159431 32 H 2.793053 2.401400 6.053980 3.302404 4.046906 33 H 3.272984 3.866167 7.412155 2.532082 2.078995 34 H 3.201766 2.278626 6.433687 3.348215 2.061011 35 H 4.394179 4.992187 6.928183 2.493345 5.182822 36 H 4.823987 3.995734 5.445681 3.096341 5.134607 37 H 3.898093 4.705826 7.069241 3.826669 5.915917 38 H 5.159402 4.537555 6.335161 0.973319 2.545547 39 H 6.413112 4.488339 4.495939 2.344114 3.920993 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437258 42 H 5.662992 2.947733 5.835415 4.871905 2.129291 43 H 2.453564 6.799100 11.075772 6.086024 6.610886 44 H 7.964198 5.983753 6.602386 4.685627 3.126261 45 H 4.431681 8.693557 12.633897 6.992583 8.051830 46 H 4.896165 7.407446 10.088227 3.904019 6.071446 47 H 6.783164 10.854200 14.494492 8.465398 9.768477 48 H 7.114330 9.875747 12.356785 6.181898 8.235055 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911927 12.996092 0.000000 10 C 3.206488 2.970239 4.412246 10.354791 0.000000 11 C 2.485787 4.469587 5.834675 10.038855 1.555997 12 C 3.569780 2.425880 3.601389 10.417817 1.547634 13 C 4.644312 3.297051 4.152878 11.783488 1.531777 14 C 2.988667 5.398573 6.898110 10.051466 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078722 4.235915 12.894634 2.562437 17 C 5.449870 3.632754 4.539836 12.152322 2.550115 18 C 1.380113 6.082289 7.829533 6.863216 4.398396 19 C 6.835773 4.971777 4.698901 14.187453 3.855052 20 C 6.786992 4.601458 4.976291 13.505040 3.841220 21 C 6.082166 2.198692 1.321003 12.465577 3.526718 22 C 2.314747 6.482515 7.927573 7.765672 4.756226 23 C 7.360144 5.165640 5.030543 14.438595 4.321718 24 C 2.458449 6.848654 8.758803 5.388414 5.515468 25 C 6.518707 1.322225 1.354964 12.060153 4.072520 26 C 3.738024 8.048942 9.870790 4.831504 6.806514 27 C 2.836382 6.658928 8.752489 4.834542 5.568425 28 C 4.875071 8.933350 10.844072 3.508624 7.908363 29 C 4.220653 7.700026 9.833839 3.510803 6.867608 30 C 5.067735 8.777234 10.827080 2.596135 7.934673 31 C 6.472092 9.932725 12.007822 1.157675 9.263665 32 H 3.327948 4.937273 5.916308 10.937769 2.141638 33 H 3.006868 2.718380 4.206240 9.438074 2.157383 34 H 3.968791 3.301610 3.915500 11.020871 2.200229 35 H 2.738793 5.326831 7.091058 9.249817 2.805835 36 H 4.026968 5.484570 6.791587 11.007368 2.764862 37 H 3.217811 6.406404 7.851368 10.085437 3.493748 38 H 3.786503 2.055907 4.156773 9.704293 1.936180 39 H 5.210820 3.594017 4.926213 11.438426 2.719753 40 H 7.578243 5.772070 5.174895 15.036626 4.716180 41 H 7.525477 5.220674 5.626721 13.909458 4.717079 42 H 6.379060 3.225955 2.153002 13.021792 3.915756 43 H 3.357013 7.311792 8.652290 7.729781 5.766776 44 H 7.255084 2.101720 2.149503 12.309387 4.911040 45 H 4.091176 8.448549 10.111757 5.636387 7.096125 46 H 2.459721 5.889055 8.046418 5.656262 4.778701 47 H 5.841216 9.893409 11.741481 3.485127 8.892302 48 H 4.856241 7.842334 10.040225 3.488463 7.199231 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541658 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401300 5.874584 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823868 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798656 2.529242 3.432113 6.006212 5.384728 22 C 3.914215 4.489167 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175274 6.508504 24 C 4.935917 5.541436 7.011359 5.306236 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175296 26 C 6.157348 6.691170 8.309991 6.564063 4.720328 27 C 5.214333 5.781975 7.010285 5.352247 4.120682 28 C 7.350059 7.825179 9.412484 7.635521 5.970013 29 C 6.577111 7.061060 8.283000 6.617981 5.506421 30 C 7.530211 7.986256 9.400737 7.658885 6.298234 31 C 8.913864 9.322468 10.708515 8.970376 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016094 35 H 2.157289 4.159190 3.523911 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756336 3.746036 39 H 3.721827 3.918864 2.131424 3.557608 4.902521 40 H 5.163578 5.044022 3.425809 5.672591 6.474502 41 H 5.596007 5.740926 3.423491 5.335047 6.995180 42 H 4.941350 2.862580 3.749748 6.234455 5.516275 43 H 4.949678 5.347208 7.150618 5.826814 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035140 45 H 6.334893 6.869310 8.579240 6.860136 4.840878 46 H 4.563480 5.166504 6.154544 4.605467 3.714918 47 H 8.289807 8.737340 10.402409 8.606068 6.867346 48 H 7.047261 7.494768 8.532618 6.957104 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394963 4.195753 6.844031 4.125519 4.816337 22 C 6.639135 7.242885 1.368139 7.993696 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527839 4.169412 7.365615 5.127898 4.803179 26 C 9.115113 9.104217 2.508727 10.477585 10.471186 27 C 8.082057 7.508621 2.482249 9.381050 8.882702 28 C 10.308607 10.096284 3.779179 11.663068 11.475351 29 C 9.404227 8.678848 3.761690 10.685204 10.040840 30 C 10.438478 9.906799 4.267105 11.757773 11.281188 31 C 11.791812 11.131906 5.705548 13.095934 12.495371 32 H 2.764047 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472101 3.631377 5.449172 5.724150 34 H 2.942715 4.213791 4.647528 4.232424 5.214409 35 H 4.574238 3.785096 4.058063 5.594647 4.950628 36 H 3.412977 2.945405 5.332018 4.188497 3.798597 37 H 4.592678 4.580770 4.295304 5.549305 5.534436 38 H 3.968443 2.870967 4.904323 5.021765 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325088 4.699103 7.065774 3.989975 5.210846 43 H 7.553114 8.277425 2.212197 8.898662 9.537212 44 H 5.402694 4.690322 8.109740 5.874965 5.208090 45 H 9.241008 9.497508 2.735848 10.605863 10.838471 46 H 7.309104 6.540165 2.667728 8.563897 7.903982 47 H 11.246881 11.131131 4.656919 12.609908 12.508632 48 H 9.742279 8.761500 4.632127 10.968195 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762534 8.816470 0.000000 24 C 7.899855 2.538231 9.763687 0.000000 25 C 2.088677 7.687371 5.226496 8.133904 0.000000 26 C 8.985722 3.027862 11.067653 1.400670 9.300714 27 C 8.054635 3.765412 9.706143 1.400365 7.938752 28 C 10.055050 4.409332 12.168895 2.421337 10.166399 29 C 9.230050 4.947536 10.940312 2.420661 8.932952 30 C 10.165370 5.206673 12.111585 2.792280 9.999246 31 C 11.424100 6.621079 13.388475 4.230740 11.113295 32 H 4.774782 4.233519 4.826069 5.696569 5.926726 33 H 3.249330 3.803002 6.104449 4.653481 3.886818 34 H 2.645641 4.415176 5.193470 5.933287 4.133565 35 H 6.317826 4.859051 5.719936 4.845697 6.504867 36 H 5.992164 5.799845 4.319982 6.366725 6.458007 37 H 6.879278 4.684980 5.937876 5.333975 7.534751 38 H 3.772073 5.613345 5.072849 5.600866 3.255328 39 H 4.693290 7.213740 3.374146 7.351665 4.260207 40 H 4.572976 8.508079 2.162195 9.974885 5.821323 41 H 5.656965 9.384785 2.140186 9.782834 5.324181 42 H 1.081181 6.834405 4.883673 8.236865 3.149607 43 H 7.532328 1.079745 9.785388 2.942395 8.471184 44 H 3.132568 8.540004 5.760985 8.749211 1.080316 45 H 9.138152 2.733512 11.313529 2.160887 9.675625 46 H 7.405564 4.024590 8.792389 2.144887 7.173898 47 H 10.932691 5.075906 13.164977 3.406416 11.105822 48 H 9.555000 5.889511 11.091880 3.405840 9.031003 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076387 7.523522 8.388892 33 H 5.760562 4.917472 6.853107 6.159304 7.024228 34 H 6.967853 6.392508 8.195953 7.711686 8.523439 35 H 6.165430 4.640024 7.103097 5.822134 6.956035 36 H 7.644273 6.331750 8.697793 7.564949 8.663202 37 H 6.465364 5.532865 7.557276 6.772897 7.691343 38 H 6.941315 5.232782 7.797633 6.318438 7.526720 39 H 8.742537 6.938314 9.626657 8.016558 9.304285 40 H 11.146385 10.215081 12.380335 11.546064 12.563443 41 H 11.163744 9.421684 12.094707 10.501216 11.793715 42 H 9.253009 8.554405 10.402852 9.785263 10.644419 43 H 2.922143 4.302862 4.253105 5.302093 5.281333 44 H 9.922131 8.409859 10.686356 9.294029 10.398783 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348101 3.339763 0.000000 34 H 9.900883 2.572269 1.783362 0.000000 35 H 8.204480 3.061781 4.242458 4.689393 0.000000 36 H 9.946366 2.508469 4.738245 4.531341 1.778360 37 H 9.003852 2.491295 4.902255 4.834512 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436632 39 H 10.460686 4.280408 4.511956 4.671557 3.440653 40 H 13.928097 4.518467 6.127565 4.698528 6.484031 41 H 12.944103 5.765791 6.580098 6.222926 5.499924 42 H 11.950358 4.682611 3.642110 2.538437 6.704334 43 H 6.624267 5.171127 4.619711 5.177147 5.921569 44 H 11.423834 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831622 5.976367 6.978674 6.622308 46 H 4.604824 5.577372 4.406096 5.887835 3.796945 47 H 2.671638 8.955059 7.753306 9.040004 8.118687 48 H 2.672689 8.057877 6.640624 8.249644 6.050706 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058463 4.609626 2.411440 0.000000 40 H 5.016271 6.225299 5.995520 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217095 6.996828 4.581951 5.353529 4.200147 43 H 6.845621 5.663563 6.590811 8.268682 9.346261 44 H 7.142182 8.295276 3.774000 4.624575 6.596617 45 H 7.947786 6.665690 7.467774 9.247816 11.186745 46 H 5.509396 4.938302 4.305951 5.913600 9.449607 47 H 9.680459 8.464408 8.834287 10.687376 13.290141 48 H 7.817161 7.195438 6.406379 7.993918 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137051 0.000000 43 H 10.426377 7.483065 0.000000 44 H 5.531114 4.165461 9.326992 0.000000 45 H 11.601970 9.282988 2.275964 10.376352 0.000000 46 H 8.397904 7.972741 4.767854 7.614240 4.292868 47 H 13.148661 11.233803 4.712736 11.635831 2.464322 48 H 10.445780 10.201564 6.321604 9.276732 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187991994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000015 -0.000003046 -0.000001716 2 9 0.000000004 -0.000002272 -0.000001010 3 9 0.000000085 0.000001149 -0.000001157 4 8 -0.000000044 0.000001381 0.000000457 5 7 -0.000000226 -0.000001076 0.000002361 6 7 -0.000000015 -0.000000272 -0.000000934 7 7 -0.000000191 0.000000164 0.000003257 8 7 -0.000000178 -0.000001114 0.000004168 9 7 0.000000007 0.000002537 0.000001203 10 6 0.000000034 -0.000000059 -0.000000101 11 6 0.000000109 -0.000000409 -0.000001695 12 6 -0.000000078 -0.000001323 0.000001116 13 6 -0.000000003 0.000000325 -0.000000405 14 6 0.000000181 0.000000996 -0.000002803 15 6 0.000000162 -0.000000934 -0.000001502 16 6 0.000000077 -0.000000914 -0.000000826 17 6 0.000000085 0.000001842 -0.000000191 18 6 0.000000024 -0.000001040 -0.000001060 19 6 0.000000072 -0.000000585 -0.000001085 20 6 0.000000058 0.000002114 -0.000000515 21 6 -0.000000102 -0.000001853 0.000002941 22 6 0.000000073 -0.000002609 -0.000001182 23 6 0.000000064 0.000000941 -0.000000880 24 6 0.000000054 -0.000000308 -0.000000491 25 6 -0.000000385 0.000000047 0.000004242 26 6 -0.000000004 -0.000001031 -0.000000580 27 6 0.000000036 0.000001240 0.000000049 28 6 -0.000000003 -0.000000314 -0.000000165 29 6 0.000000044 0.000001976 0.000000560 30 6 0.000000079 0.000001204 0.000000309 31 6 -0.000000225 0.000002079 0.000001015 32 1 0.000000122 -0.000001334 -0.000002249 33 1 -0.000000164 -0.000001278 0.000001426 34 1 -0.000000079 -0.000002455 0.000000562 35 1 0.000000170 0.000001916 -0.000002287 36 1 0.000000204 0.000001435 -0.000003001 37 1 0.000000257 0.000000664 -0.000003933 38 1 -0.000000048 0.000001487 0.000001511 39 1 0.000000034 0.000002734 0.000000066 40 1 0.000000067 -0.000001557 -0.000001410 41 1 0.000000074 0.000003282 -0.000000377 42 1 -0.000000199 -0.000002976 0.000002376 43 1 0.000000049 -0.000003568 -0.000001116 44 1 -0.000000324 0.000000973 0.000005136 45 1 0.000000029 -0.000002249 -0.000000960 46 1 0.000000047 0.000001837 0.000000129 47 1 -0.000000010 -0.000000925 -0.000000174 48 1 -0.000000007 0.000003177 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001472 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 0.000000050 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.64D-11 DEPred=-4.45D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.08809501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00001 0.00001 3.12557 D5 -2.88203 0.00000 0.00000 -0.00001 -0.00001 -2.88204 D6 -0.80308 -0.00000 0.00000 -0.00001 -0.00001 -0.80309 D7 1.32071 0.00000 0.00000 -0.00001 -0.00001 1.32070 D8 3.02903 -0.00000 0.00000 0.00001 0.00001 3.02905 D9 0.01517 -0.00000 0.00000 -0.00000 -0.00000 0.01517 D10 -1.02210 0.00000 0.00000 0.00002 0.00002 -1.02208 D11 1.05277 0.00000 0.00000 0.00002 0.00002 1.05279 D12 3.12415 0.00000 0.00000 0.00002 0.00002 3.12417 D13 1.96262 0.00000 0.00000 0.00004 0.00004 1.96266 D14 -2.24570 0.00000 0.00000 0.00004 0.00004 -2.24566 D15 -0.17432 0.00000 0.00000 0.00004 0.00004 -0.17427 D16 -0.02116 -0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 -0.00002 -0.00002 -3.01889 D19 0.12805 -0.00000 0.00000 -0.00002 -0.00002 0.12803 D20 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 -0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13130 0.00000 0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 -3.03555 D49 0.10956 0.00000 0.00000 0.00001 0.00001 0.10957 D50 1.19038 0.00000 0.00000 0.00001 0.00001 1.19039 D51 -1.94769 0.00000 0.00000 0.00001 0.00001 -1.94768 D52 -0.92829 0.00000 0.00000 0.00001 0.00001 -0.92828 D53 2.21683 0.00000 0.00000 0.00001 0.00001 2.21684 D54 1.10989 0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 D64 -1.27691 -0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26088 -0.00000 0.00000 0.00000 0.00000 -2.26088 D66 0.88267 -0.00000 0.00000 0.00000 0.00000 0.88267 D67 -0.17236 -0.00000 0.00000 0.00000 0.00000 -0.17236 D68 2.97119 0.00000 0.00000 0.00000 0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14092 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 -0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95273 -0.00000 0.00000 -0.00005 -0.00005 -2.95278 D90 0.18922 -0.00000 0.00000 -0.00005 -0.00005 0.18917 D91 0.19863 -0.00000 0.00000 -0.00006 -0.00006 0.19857 D92 -2.94260 -0.00000 0.00000 -0.00006 -0.00006 -2.94266 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.455516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744507 -1.571585 2.611202 2 9 0 -3.549519 -0.897115 1.751076 3 9 0 -6.947297 -0.978531 -1.464766 4 8 0 -0.786417 0.288442 -1.238377 5 7 0 -2.180523 2.002255 0.773488 6 7 0 1.563256 -1.046933 0.241359 7 7 0 -1.974266 2.736705 -0.338708 8 7 0 -3.798855 3.473467 0.762309 9 7 0 8.678235 0.816114 -1.719445 10 6 0 -1.504055 -0.188471 -0.127719 11 6 0 -0.870762 -1.550157 0.279563 12 6 0 -1.369829 0.828201 1.031389 13 6 0 -2.977510 -0.400396 -0.488776 14 6 0 -0.778383 -2.495456 -0.920818 15 6 0 0.492169 -1.365274 0.895430 16 6 0 -3.933657 -0.749678 0.462335 17 6 0 -3.426581 -0.254429 -1.801826 18 6 0 2.659910 -0.941225 1.072556 19 6 0 -5.271457 -0.949374 0.170841 20 6 0 -4.760813 -0.446797 -2.148057 21 6 0 -3.278452 2.444685 1.407163 22 6 0 2.403254 -1.186823 2.393773 23 6 0 -5.659422 -0.790783 -1.151143 24 6 0 3.963369 -0.574836 0.487433 25 6 0 -2.968145 3.607886 -0.299660 26 6 0 5.148910 -0.668113 1.227479 27 6 0 4.018648 -0.123154 -0.836935 28 6 0 6.363536 -0.309303 0.665099 29 6 0 5.229498 0.236593 -1.409434 30 6 0 6.405826 0.145862 -0.657920 31 6 0 7.664678 0.517223 -1.246605 32 1 0 -1.528611 -1.982817 1.041183 33 1 0 -0.322138 1.130792 1.103911 34 1 0 -1.694208 0.405375 1.982304 35 1 0 -0.109015 -2.071950 -1.670147 36 1 0 -1.764317 -2.646622 -1.366352 37 1 0 -0.385591 -3.463915 -0.603933 38 1 0 -1.010285 1.228976 -1.350758 39 1 0 -2.700468 0.008083 -2.562266 40 1 0 -5.980412 -1.215597 0.944468 41 1 0 -5.107686 -0.334460 -3.168011 42 1 0 -3.645394 1.993864 2.318791 43 1 0 3.080914 -1.154966 3.233780 44 1 0 -3.090172 4.364761 -1.060800 45 1 0 5.128701 -1.036360 2.247669 46 1 0 3.098657 -0.057609 -1.406053 47 1 0 7.280433 -0.384416 1.238763 48 1 0 5.271338 0.588674 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430958 0.000000 3 F 8.725198 4.679013 0.000000 4 O 4.541221 4.239942 6.293879 0.000000 5 N 4.970445 3.352040 6.051199 2.988024 0.000000 6 N 2.561594 5.333119 8.680153 3.081203 4.857632 7 N 5.886855 4.478088 6.308885 2.866074 1.348681 8 N 7.036554 4.487963 5.890063 4.818912 2.187143 9 N 9.348778 12.825663 15.730316 9.491549 11.204207 10 C 3.804040 2.866351 5.660457 1.405707 2.463547 11 C 2.836563 3.125308 6.347733 2.385729 3.818254 12 C 3.567240 2.871535 6.372066 2.404901 1.449875 13 C 4.983468 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168082 6.375927 2.801963 5.006602 15 C 1.746457 4.157710 7.814458 2.987088 4.300977 16 C 5.213289 1.352832 3.584427 3.724948 3.277718 17 C 6.213508 3.612655 3.610177 2.753661 3.643834 18 C 2.536445 6.246546 9.936691 4.327778 5.673033 19 C 6.521835 2.337722 2.341901 4.861447 4.316152 20 C 7.363711 4.107708 2.351667 4.142936 4.603388 21 C 5.810709 3.370368 5.781592 4.225933 1.342661 22 C 1.716613 5.994372 10.117535 5.054001 5.814340 23 C 7.468279 3.589690 1.338743 4.991844 4.858807 24 C 3.983087 7.625231 11.091289 5.126806 6.668630 25 C 7.005985 4.983828 6.182746 4.081646 2.085677 26 C 4.704223 8.717182 12.396079 6.497965 7.813933 27 C 4.970674 8.035793 11.017159 4.839341 6.748373 28 C 6.078994 9.989671 13.496758 7.423096 8.851891 29 C 6.288892 9.399216 12.237399 6.018570 7.924085 30 C 6.759239 10.295628 13.424647 7.217037 8.900590 31 C 8.193568 11.693787 14.689952 8.454195 10.159432 32 H 2.793051 2.401410 6.053968 3.302403 4.046906 33 H 3.272995 3.866163 7.412158 2.532079 2.078995 34 H 3.201751 2.278623 6.433695 3.348215 2.061010 35 H 4.394179 4.992201 6.928192 2.493341 5.182821 36 H 4.823986 3.995758 5.445686 3.096332 5.134608 37 H 3.898093 4.705845 7.069240 3.826665 5.915918 38 H 5.159415 4.537549 6.335156 0.973319 2.545553 39 H 6.413109 4.488339 4.495939 2.344115 3.921009 40 H 6.937526 2.580948 2.606814 5.831341 4.982265 41 H 8.317327 5.190557 2.588443 4.773348 5.437273 42 H 5.662963 2.947753 5.835495 4.871926 2.129291 43 H 2.453563 6.799083 11.075761 6.086038 6.610884 44 H 7.964205 5.983726 6.602376 4.685637 3.126261 45 H 4.431679 8.693532 12.633893 6.992585 8.051779 46 H 4.896170 7.407461 10.088247 3.904057 6.071505 47 H 6.783162 10.854178 14.494493 8.465402 9.768437 48 H 7.114333 9.875757 12.356809 6.181927 8.235101 6 7 8 9 10 6 N 0.000000 7 N 5.212145 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911960 12.996092 0.000000 10 C 3.206489 2.970231 4.412262 10.354796 0.000000 11 C 2.485787 4.469582 5.834687 10.038855 1.555997 12 C 3.569771 2.425880 3.601390 10.417812 1.547634 13 C 4.644315 3.297032 4.152907 11.783498 1.531778 14 C 2.988669 5.398564 6.898131 10.051463 2.545149 15 C 1.294749 4.942938 6.468697 8.866098 2.533103 16 C 5.509378 4.078695 4.235932 12.894638 2.562437 17 C 5.449875 3.632742 4.539889 12.152341 2.550115 18 C 1.380113 6.082303 7.829521 6.863217 4.398398 19 C 6.835773 4.971749 4.698927 14.187460 3.855052 20 C 6.786997 4.601443 4.976351 13.505061 3.841220 21 C 6.082157 2.198692 1.321003 12.465564 3.526735 22 C 2.314747 6.482531 7.927556 7.765674 4.756227 23 C 7.360146 5.165617 5.030590 14.438611 4.321718 24 C 2.458449 6.848673 8.758792 5.388414 5.515471 25 C 6.518715 1.322225 1.354963 12.060180 4.072524 26 C 3.738028 8.048935 9.870744 4.831503 6.806509 27 C 2.836377 6.658982 8.752521 4.834542 5.568438 28 C 4.875074 8.933349 10.844031 3.508624 7.908360 29 C 4.220650 7.700080 9.833870 3.510803 6.867621 30 C 5.067736 8.777260 10.827074 2.596134 7.934678 31 C 6.472092 9.932754 12.007819 1.157675 9.263670 32 H 3.327948 4.937266 5.916319 10.937768 2.141638 33 H 3.006857 2.718388 4.206232 9.438064 2.157382 34 H 3.968773 3.301610 3.915497 11.020853 2.200229 35 H 2.738796 5.326824 7.091080 9.249816 2.805835 36 H 4.026970 5.484555 6.791616 11.007366 2.764860 37 H 3.217813 6.406397 7.851387 10.085432 3.493748 38 H 3.786517 2.055907 4.156792 9.704318 1.936179 39 H 5.210827 3.594016 4.926270 11.438450 2.719753 40 H 7.578241 5.772040 5.174910 15.036629 4.716179 41 H 7.525482 5.220664 5.626790 13.909485 4.717079 42 H 6.379044 3.225955 2.153001 13.021761 3.915780 43 H 3.357013 7.311813 8.652271 7.729786 5.766778 44 H 7.255097 2.101720 2.149503 12.309431 4.911041 45 H 4.091184 8.448521 10.111681 5.636386 7.096114 46 H 2.459712 5.889139 8.046488 5.656262 4.778726 47 H 5.841220 9.893394 11.741418 3.485127 8.892294 48 H 4.856236 7.842408 10.040284 3.488463 7.199249 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880427 3.858198 2.488045 0.000000 16 C 3.171041 3.063779 1.393136 3.862202 4.489373 17 C 3.541652 3.664618 1.395375 3.579291 4.885260 18 C 3.669507 4.401290 5.874585 4.267438 2.215918 19 C 4.442846 4.372987 2.449217 4.875428 5.823864 20 C 4.716274 4.820091 2.436296 4.643584 6.140052 21 C 4.798668 2.529243 3.432147 6.006233 5.384724 22 C 3.914215 4.489161 6.154688 4.777222 2.434979 23 C 5.055179 5.077909 2.789943 5.175278 6.508500 24 C 4.935918 5.541426 7.011363 5.306238 3.583362 25 C 5.598207 3.471736 4.012752 6.513960 6.175301 26 C 6.157353 6.691141 8.309988 6.564081 4.720331 27 C 5.214330 5.781989 7.010300 5.352229 4.120680 28 C 7.350063 7.825153 9.412484 7.635535 5.970015 29 C 6.577109 7.061072 8.283015 6.617966 5.506420 30 C 7.530212 7.986248 9.400745 7.658886 6.298235 31 C 8.913865 9.322461 10.708524 8.970376 7.718613 32 H 1.095456 2.815517 2.635174 2.162194 2.118054 33 H 2.857975 1.092922 3.454300 4.178200 2.633801 34 H 2.720568 1.090066 2.898684 4.204957 3.016080 35 H 2.157289 4.159185 3.523917 1.090369 2.728185 36 H 2.170188 4.240186 2.699539 1.092437 3.442273 37 H 2.162968 4.697368 4.014531 1.092069 2.724490 38 H 3.225057 2.442236 2.695893 3.756330 3.746046 39 H 3.721818 3.918870 2.131423 3.557593 4.902520 40 H 5.163580 5.044021 3.425809 5.672604 6.474498 41 H 5.595999 5.740933 3.423491 5.335039 6.995177 42 H 4.941367 2.862581 3.749798 6.234485 5.516266 43 H 4.949678 5.347204 7.150615 5.826814 3.494812 44 H 6.458220 4.454670 4.800689 7.240617 7.035148 45 H 6.334902 6.869266 8.579233 6.860168 4.840885 46 H 4.563473 5.166541 6.154567 4.605430 3.714914 47 H 8.289813 8.737303 10.402405 8.606090 6.867349 48 H 7.047256 7.494792 8.532639 6.957077 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766027 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104563 2.427061 0.000000 21 C 3.394989 4.195804 6.844011 4.125554 4.816394 22 C 6.639126 7.242885 1.368139 7.993685 8.514677 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899002 7.743044 1.474997 9.247839 9.114470 25 C 4.527827 4.169430 7.365622 5.127888 4.803195 26 C 9.115104 9.104222 2.508727 10.477578 10.471191 27 C 8.082066 7.508640 2.482250 9.381061 8.882721 28 C 10.308600 10.096292 3.779179 11.663063 11.475361 29 C 9.404237 8.678869 3.761690 10.685216 10.040862 30 C 10.438481 9.906814 4.267106 11.757777 11.281205 31 C 11.791815 11.131924 5.705548 13.095940 12.495390 32 H 2.764045 3.830446 4.316202 3.979246 4.793511 33 H 4.121998 4.472104 3.631369 5.449172 5.724153 34 H 2.942718 4.213798 4.647506 4.232429 5.214417 35 H 4.574251 3.785098 4.058066 5.594660 4.950631 36 H 3.412994 2.945394 5.332020 4.188513 3.798589 37 H 4.592688 4.580761 4.295306 5.549314 5.534428 38 H 3.968436 2.870965 4.904340 5.021758 4.184539 39 H 3.353083 1.083707 6.545744 3.872542 2.150234 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837989 2.167713 8.870519 3.398951 1.083164 42 H 3.325139 4.699169 7.065741 3.990040 5.210923 43 H 7.553103 8.277426 2.212197 8.898649 9.537209 44 H 5.402675 4.690331 8.109755 5.874944 5.208095 45 H 9.240992 9.497509 2.735849 10.605851 10.838473 46 H 7.309123 6.540191 2.667729 8.563915 7.904006 47 H 11.246869 11.131137 4.656919 12.609900 12.508639 48 H 9.742295 8.761526 4.632128 10.968213 10.089503 21 22 23 24 25 21 C 0.000000 22 C 6.814913 0.000000 23 C 4.762583 8.816463 0.000000 24 C 7.899835 2.538232 9.763691 0.000000 25 C 2.088677 7.687376 5.226498 8.133915 0.000000 26 C 8.985668 3.027859 11.067652 1.400670 9.300694 27 C 8.054654 3.765417 9.706157 1.400365 7.938804 28 C 10.055001 4.409330 12.168898 2.421337 10.166386 29 C 9.230065 4.947540 10.940329 2.420662 8.933005 30 C 10.165353 5.206675 12.111597 2.792281 9.999265 31 C 11.424084 6.621081 13.388488 4.230741 11.113318 32 H 4.774795 4.233517 4.826058 5.696568 5.926726 33 H 3.249319 3.803005 6.104451 4.653470 3.886819 34 H 2.645639 4.415155 5.193477 5.933265 4.133564 35 H 6.317844 4.859052 5.719945 4.845700 6.504875 36 H 5.992195 5.799845 4.319988 6.366727 6.458011 37 H 6.879296 4.684981 5.937876 5.333977 7.534756 38 H 3.772090 5.613363 5.072844 5.600885 3.255340 39 H 4.693342 7.213744 3.374146 7.351679 4.260236 40 H 4.573001 8.508065 2.162196 9.974881 5.821305 41 H 5.657027 9.384784 2.140186 9.782846 5.324206 42 H 1.081181 6.834364 4.883750 8.236830 3.149606 43 H 7.532301 1.079745 9.785379 2.942397 8.471191 44 H 3.132568 8.540017 5.760975 8.749233 1.080316 45 H 9.138072 2.733504 11.313524 2.160888 9.675579 46 H 7.405618 4.024598 8.792409 2.144887 7.173984 47 H 10.932622 5.075902 13.164977 3.406416 11.105790 48 H 9.555041 5.889517 11.091903 3.405840 9.031083 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388892 33 H 5.760529 4.917487 6.853077 6.159314 7.024217 34 H 6.967812 6.392509 8.195915 7.711684 8.523419 35 H 6.165449 4.640005 7.103113 5.822118 6.956036 36 H 7.644290 6.331735 8.697807 7.564935 8.663203 37 H 6.465391 5.532838 7.557297 6.772873 7.691342 38 H 6.941321 5.232823 7.797642 6.318477 7.526743 39 H 8.742548 6.938337 9.626671 8.016583 9.304306 40 H 11.146374 10.215089 12.380326 11.546073 12.563444 41 H 11.163754 9.421705 12.094722 10.501241 11.793736 42 H 9.252938 8.554409 10.402785 9.785263 10.644385 43 H 2.922136 4.302871 4.253102 5.302102 5.281337 44 H 9.922122 8.409923 10.686355 9.294096 10.398817 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348090 3.339772 0.000000 34 H 9.900864 2.572274 1.783362 0.000000 35 H 8.204480 3.061781 4.242449 4.689389 0.000000 36 H 9.946366 2.508469 4.738242 4.531346 1.778360 37 H 9.003850 2.491295 4.902254 4.834512 1.775070 38 H 8.704735 4.038026 2.551194 3.500767 3.436627 39 H 10.460709 4.280394 4.511960 4.671564 3.440646 40 H 13.928099 4.518464 6.127564 4.698532 6.484047 41 H 12.944127 5.765775 6.580103 6.222935 5.499925 42 H 11.950324 4.682633 3.642095 2.538434 6.704360 43 H 6.624271 5.171125 4.619718 5.177127 5.921570 44 H 11.423872 6.866480 4.775619 5.185164 7.119680 45 H 4.588546 6.831631 5.976318 6.978617 6.622341 46 H 4.604824 5.577364 4.406137 5.887857 3.796903 47 H 2.671638 8.955064 7.753265 9.039955 8.118710 48 H 2.672689 8.057871 6.640648 8.249656 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948299 4.792830 0.000000 39 H 3.058439 4.609609 2.411441 0.000000 40 H 5.016292 6.225312 5.995512 4.955059 0.000000 41 H 4.446367 6.218212 4.747150 2.505785 4.295409 42 H 6.217141 6.996855 4.581970 5.353590 4.200204 43 H 6.845620 5.663562 6.590833 8.268688 9.346243 44 H 7.142180 8.295279 3.774010 4.624598 6.596588 45 H 7.947817 6.665739 7.467769 9.247823 11.186727 46 H 5.509363 4.938249 4.306014 5.913628 9.449623 47 H 9.680481 8.464441 8.834288 10.687388 13.290127 48 H 7.817136 7.195397 6.406430 7.993948 11.885783 41 42 43 44 45 41 H 0.000000 42 H 6.137132 0.000000 43 H 10.426376 7.483017 0.000000 44 H 5.531128 4.165460 9.327009 0.000000 45 H 11.601977 9.282890 2.275942 10.376316 0.000000 46 H 8.397928 7.972780 4.767867 7.614338 4.292868 47 H 13.148674 11.233715 4.712728 11.635811 2.464320 48 H 10.445811 10.201588 6.321615 9.276829 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3180092884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2295 1757. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3445 3141. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000003021 -0.000001635 2 9 0.000000038 -0.000002368 -0.000001029 3 9 0.000000122 0.000001217 -0.000001128 4 8 0.000000091 0.000001366 0.000000482 5 7 0.000000142 -0.000000995 0.000002571 6 7 0.000000151 -0.000000135 -0.000001313 7 7 -0.000000403 0.000000280 0.000003327 8 7 -0.000000485 -0.000001249 0.000003975 9 7 -0.000000008 0.000002859 0.000001281 10 6 -0.000000091 0.000000150 -0.000000209 11 6 0.000000125 -0.000000455 -0.000001687 12 6 -0.000000162 -0.000001320 0.000001020 13 6 0.000000104 0.000000332 -0.000000278 14 6 0.000000245 0.000001046 -0.000002744 15 6 -0.000000126 -0.000001086 -0.000001443 16 6 -0.000000053 -0.000000781 -0.000000884 17 6 0.000000023 0.000001787 -0.000000218 18 6 0.000000106 -0.000001167 -0.000000774 19 6 0.000000147 -0.000000613 -0.000001012 20 6 0.000000081 0.000002145 -0.000000448 21 6 -0.000000438 -0.000002003 0.000002869 22 6 -0.000000079 -0.000002561 -0.000001224 23 6 0.000000011 0.000000826 -0.000000976 24 6 -0.000000037 -0.000000268 -0.000000496 25 6 -0.000000012 0.000000235 0.000004201 26 6 -0.000000021 -0.000001178 -0.000000486 27 6 0.000000015 0.000001227 0.000000188 28 6 0.000000188 -0.000000254 -0.000000220 29 6 0.000000003 0.000002086 0.000000404 30 6 -0.000000064 0.000001322 0.000000621 31 6 0.000000021 0.000001580 0.000000746 32 1 0.000000107 -0.000001365 -0.000002202 33 1 -0.000000076 -0.000001417 0.000001426 34 1 -0.000000030 -0.000002424 0.000000530 35 1 0.000000168 0.000001898 -0.000002295 36 1 0.000000208 0.000001451 -0.000002993 37 1 0.000000254 0.000000632 -0.000003889 38 1 -0.000000114 0.000001427 0.000001532 39 1 0.000000024 0.000002787 0.000000072 40 1 0.000000034 -0.000001552 -0.000001442 41 1 0.000000075 0.000003299 -0.000000350 42 1 -0.000000157 -0.000003050 0.000002410 43 1 -0.000000041 -0.000003539 -0.000001206 44 1 -0.000000273 0.000000990 0.000005156 45 1 0.000000009 -0.000002286 -0.000001042 46 1 -0.000000033 0.000001852 0.000000105 47 1 -0.000000042 -0.000000927 -0.000000239 48 1 0.000000011 0.000003217 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005156 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000070 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 5.87D-11 DEPred=-2.46D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.05246337D-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: 0.33831 0.66169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90935 -0.00000 0.00000 -0.00000 0.00000 1.90935 A14 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000023 0.000004 NO Predicted change in Energy=-3.961556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571567 2.611212 2 9 0 -3.549523 -0.897116 1.751077 3 9 0 -6.947291 -0.978533 -1.464776 4 8 0 -0.786412 0.288443 -1.238368 5 7 0 -2.180527 2.002258 0.773488 6 7 0 1.563257 -1.046933 0.241364 7 7 0 -1.974259 2.736710 -0.338705 8 7 0 -3.798876 3.473453 0.762281 9 7 0 8.678233 0.816111 -1.719454 10 6 0 -1.504054 -0.188469 -0.127712 11 6 0 -0.870761 -1.550153 0.279576 12 6 0 -1.369833 0.828206 1.031395 13 6 0 -2.977507 -0.400396 -0.488773 14 6 0 -0.778383 -2.495457 -0.920801 15 6 0 0.492171 -1.365268 0.895439 16 6 0 -3.933658 -0.749680 0.462335 17 6 0 -3.426574 -0.254429 -1.801824 18 6 0 2.659913 -0.941220 1.072559 19 6 0 -5.271456 -0.949376 0.170836 20 6 0 -4.760806 -0.446797 -2.148059 21 6 0 -3.278473 2.444676 1.407143 22 6 0 2.403259 -1.186808 2.393778 23 6 0 -5.659417 -0.790785 -1.151149 24 6 0 3.963371 -0.574836 0.487432 25 6 0 -2.968148 3.607882 -0.299673 26 6 0 5.148918 -0.668153 1.227463 27 6 0 4.018643 -0.123118 -0.836924 28 6 0 6.363544 -0.309343 0.665080 29 6 0 5.229492 0.236628 -1.409425 30 6 0 6.405826 0.145858 -0.657926 31 6 0 7.664677 0.517218 -1.246614 32 1 0 -1.528609 -1.982811 1.041197 33 1 0 -0.322142 1.130798 1.103921 34 1 0 -1.694215 0.405382 1.982310 35 1 0 -0.109016 -2.071954 -1.670133 36 1 0 -1.764318 -2.646626 -1.366334 37 1 0 -0.385590 -3.463915 -0.603913 38 1 0 -1.010279 1.228976 -1.350751 39 1 0 -2.700460 0.008085 -2.562262 40 1 0 -5.980414 -1.215600 0.944461 41 1 0 -5.107675 -0.334460 -3.168014 42 1 0 -3.645424 1.993850 2.318766 43 1 0 3.080920 -1.154942 3.233783 44 1 0 -3.090169 4.364755 -1.060815 45 1 0 5.128714 -1.036432 2.247642 46 1 0 3.098646 -0.057544 -1.406030 47 1 0 7.280446 -0.384487 1.238731 48 1 0 5.271326 0.588737 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541215 4.239943 6.293879 0.000000 5 N 4.970443 3.352045 6.051197 2.988023 0.000000 6 N 2.561594 5.333123 8.680151 3.081198 4.857638 7 N 5.886848 4.478096 6.308892 2.866075 1.348681 8 N 7.036558 4.487958 5.890033 4.818903 2.187143 9 N 9.348776 12.825668 15.730309 9.491543 11.204212 10 C 3.804039 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125307 6.347734 2.385729 3.818254 12 C 3.567238 2.871537 6.372065 2.404901 1.449875 13 C 4.983470 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168075 6.375923 2.801966 5.006602 15 C 1.746457 4.157713 7.814460 2.987083 4.300979 16 C 5.213295 1.352832 3.584427 3.724948 3.277720 17 C 6.213510 3.612655 3.610177 2.753661 3.643831 18 C 2.536445 6.246553 9.936691 4.327772 5.673038 19 C 6.521842 2.337722 2.341901 4.861447 4.316153 20 C 7.363715 4.107707 2.351667 4.142936 4.603385 21 C 5.810714 3.370360 5.781566 4.225924 1.342661 22 C 1.716613 5.994381 10.117539 5.053993 5.814342 23 C 7.468285 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625238 11.091287 5.126800 6.668637 25 C 7.005982 4.983832 6.182737 4.081641 2.085677 26 C 4.704223 8.717195 12.396079 6.497965 7.813959 27 C 4.970672 8.035792 11.017152 4.839328 6.748359 28 C 6.078994 9.989683 13.496756 7.423095 8.851915 29 C 6.288890 9.399216 12.237391 6.018559 7.924073 30 C 6.759238 10.295634 13.424642 7.217031 8.900597 31 C 8.193567 11.693793 14.689945 8.454190 10.159439 32 H 2.793053 2.401408 6.053974 3.302403 4.046905 33 H 3.272988 3.866165 7.412157 2.532079 2.078995 34 H 3.201755 2.278626 6.433694 3.348215 2.061010 35 H 4.394180 4.992196 6.928185 2.493343 5.182822 36 H 4.823987 3.995748 5.445681 3.096337 5.134607 37 H 3.898095 4.705838 7.069239 3.826667 5.915918 38 H 5.159408 4.537551 6.335157 0.973319 2.545552 39 H 6.413109 4.488339 4.495939 2.344115 3.921005 40 H 6.937535 2.580948 2.606813 5.831341 4.982267 41 H 8.317330 5.190557 2.588443 4.773349 5.437268 42 H 5.662973 2.947736 5.835458 4.871916 2.129291 43 H 2.453563 6.799093 11.075766 6.086029 6.610884 44 H 7.964200 5.983731 6.602371 4.685632 3.126261 45 H 4.431680 8.693549 12.633895 6.992587 8.051818 46 H 4.896167 7.407453 10.088237 3.904036 6.071470 47 H 6.783163 10.854194 14.494494 8.465403 9.768470 48 H 7.114331 9.875753 12.356798 6.181913 8.235077 6 7 8 9 10 6 N 0.000000 7 N 5.212146 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611743 10.911955 12.996104 0.000000 10 C 3.206490 2.970234 4.412252 10.354796 0.000000 11 C 2.485787 4.469584 5.834679 10.038855 1.555997 12 C 3.569778 2.425880 3.601389 10.417819 1.547634 13 C 4.644314 3.297038 4.152889 11.783495 1.531777 14 C 2.988667 5.398568 6.898118 10.051464 2.545149 15 C 1.294749 4.942936 6.468697 8.866098 2.533103 16 C 5.509379 4.078704 4.235916 12.894638 2.562437 17 C 5.449872 3.632747 4.539862 12.152333 2.550115 18 C 1.380113 6.082302 7.829531 6.863216 4.398398 19 C 6.835774 4.971758 4.698906 14.187458 3.855052 20 C 6.786994 4.601448 4.976320 13.505051 3.841220 21 C 6.082165 2.198692 1.321003 12.465579 3.526726 22 C 2.314747 6.482525 7.927565 7.765673 4.756226 23 C 7.360145 5.165624 5.030562 14.438605 4.321718 24 C 2.458449 6.848671 8.758805 5.388414 5.515471 25 C 6.518716 1.322225 1.354964 12.060181 4.072520 26 C 3.738025 8.048953 9.870781 4.831503 6.806515 27 C 2.836381 6.658957 8.752507 4.834542 5.568432 28 C 4.875072 8.933364 10.844066 3.508623 7.908365 29 C 4.220653 7.700057 9.833858 3.510803 6.867615 30 C 5.067736 8.777258 10.827087 2.596135 7.934678 31 C 6.472092 9.932751 12.007832 1.157675 9.263670 32 H 3.327948 4.937268 5.916310 10.937769 2.141638 33 H 3.006867 2.718385 4.206237 9.438074 2.157382 34 H 3.968783 3.301610 3.915498 11.020864 2.200229 35 H 2.738793 5.326827 7.091068 9.249816 2.805835 36 H 4.026968 5.484561 6.791598 11.007366 2.764861 37 H 3.217810 6.406400 7.851375 10.085432 3.493748 38 H 3.786514 2.055908 4.156784 9.704312 1.936179 39 H 5.210822 3.594018 4.926244 11.438439 2.719753 40 H 7.578243 5.772049 5.174893 15.036630 4.716179 41 H 7.525478 5.220668 5.626756 13.909472 4.717079 42 H 6.379054 3.225955 2.153002 13.021783 3.915767 43 H 3.357013 7.311803 8.652280 7.729782 5.766776 44 H 7.255096 2.101720 2.149503 12.309426 4.911038 45 H 4.091179 8.448552 10.111737 5.636386 7.096123 46 H 2.459719 5.889092 8.046448 5.656262 4.778712 47 H 5.841217 9.893420 11.741468 3.485127 8.892302 48 H 4.856240 7.842372 10.040255 3.488463 7.199240 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862197 4.489375 17 C 3.541654 3.664616 1.395375 3.579291 4.885259 18 C 3.669506 4.401297 5.874585 4.267436 2.215917 19 C 4.442846 4.372988 2.449217 4.875423 5.823866 20 C 4.716276 4.820089 2.436296 4.643583 6.140052 21 C 4.798661 2.529243 3.432129 6.006221 5.384726 22 C 3.914215 4.489164 6.154688 4.777221 2.434979 23 C 5.055180 5.077909 2.789944 5.175274 6.508501 24 C 4.935918 5.541434 7.011362 5.306236 3.583362 25 C 5.598204 3.471736 4.012746 6.513955 6.175299 26 C 6.157350 6.691162 8.309991 6.564068 4.720329 27 C 5.214333 5.781981 7.010293 5.352241 4.120682 28 C 7.350060 7.825173 9.412487 7.635524 5.970013 29 C 6.577112 7.061066 8.283009 6.617976 5.506421 30 C 7.530212 7.986256 9.400742 7.658884 6.298235 31 C 8.913865 9.322469 10.708521 8.970375 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178203 2.633802 34 H 2.720569 1.090066 2.898683 4.204958 3.016086 35 H 2.157289 4.159188 3.523913 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225057 2.442236 2.695894 3.756333 3.746042 39 H 3.721820 3.918869 2.131424 3.557597 4.902518 40 H 5.163580 5.044022 3.425809 5.672598 6.474501 41 H 5.596001 5.740931 3.423491 5.335039 6.995176 42 H 4.941357 2.862580 3.749773 6.234469 5.516270 43 H 4.949678 5.347204 7.150616 5.826815 3.494812 44 H 6.458217 4.454669 4.800686 7.240613 7.035145 45 H 6.334895 6.869297 8.579239 6.860145 4.840880 46 H 4.563479 5.166517 6.154555 4.605456 3.714918 47 H 8.289809 8.737330 10.402410 8.606073 6.867347 48 H 7.047261 7.494778 8.532630 6.957095 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394972 4.195780 6.844024 4.125533 4.816367 22 C 6.639131 7.242884 1.368139 7.993691 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743039 1.474997 9.247840 9.114465 25 C 4.527826 4.169419 7.365624 5.127885 4.803184 26 C 9.115111 9.104220 2.508727 10.477583 10.471188 27 C 8.082062 7.508631 2.482250 9.381056 8.882712 28 C 10.308606 10.096289 3.779179 11.663068 11.475357 29 C 9.404233 8.678859 3.761690 10.685211 10.040852 30 C 10.438482 9.906807 4.267105 11.757777 11.281197 31 C 11.791815 11.131916 5.705548 13.095939 12.495382 32 H 2.764047 3.830451 4.316203 3.979249 4.793516 33 H 4.121998 4.472103 3.631376 5.449172 5.724152 34 H 2.942718 4.213797 4.647517 4.232429 5.214416 35 H 4.574244 3.785094 4.058064 5.594653 4.950626 36 H 3.412986 2.945396 5.332019 4.188505 3.798589 37 H 4.592684 4.580762 4.295303 5.549309 5.534429 38 H 3.968438 2.870965 4.904334 5.021760 4.184539 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325112 4.699139 7.065759 3.990007 5.210889 43 H 7.553109 8.277424 2.212197 8.898656 9.537209 44 H 5.402676 4.690322 8.109754 5.874944 5.208087 45 H 9.241003 9.497508 2.735848 10.605859 10.838472 46 H 7.309113 6.540177 2.667728 8.563906 7.903993 47 H 11.246879 11.131136 4.656919 12.609907 12.508636 48 H 9.742288 8.761514 4.632127 10.968205 10.089490 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762558 8.816467 0.000000 24 C 7.899850 2.538231 9.763690 0.000000 25 C 2.088677 7.687375 5.226491 8.133918 0.000000 26 C 8.985706 3.027861 11.067653 1.400670 9.300720 27 C 8.054645 3.765413 9.706150 1.400365 7.938781 28 C 10.055037 4.409331 12.168897 2.421337 10.166409 29 C 9.230060 4.947537 10.940321 2.420662 8.932984 30 C 10.165369 5.206673 12.111592 2.792281 9.999268 31 C 11.424100 6.621079 13.388483 4.230740 11.113320 32 H 4.774786 4.233518 4.826063 5.696569 5.926724 33 H 3.249325 3.803004 6.104450 4.653479 3.886820 34 H 2.645640 4.415163 5.193477 5.933277 4.133565 35 H 6.317835 4.859052 5.719938 4.845698 6.504870 36 H 5.992178 5.799846 4.319983 6.366725 6.458006 37 H 6.879285 4.684981 5.937874 5.333974 7.534751 38 H 3.772083 5.613355 5.072845 5.600880 3.255335 39 H 4.693320 7.213740 3.374146 7.351672 4.260223 40 H 4.572983 8.508074 2.162195 9.974885 5.821305 41 H 5.656999 9.384783 2.140186 9.782840 5.324191 42 H 1.081181 6.834382 4.883714 8.236850 3.149607 43 H 7.532313 1.079745 9.785383 2.942395 8.471188 44 H 3.132568 8.540013 5.760971 8.749232 1.080316 45 H 9.138126 2.733510 11.313527 2.160887 9.675621 46 H 7.405585 4.024592 8.792399 2.144887 7.173936 47 H 10.932671 5.075905 13.164979 3.406416 11.105827 48 H 9.555019 5.889513 11.091893 3.405840 9.031045 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523522 8.388892 33 H 5.760555 4.917479 6.853101 6.159309 7.024228 34 H 6.967837 6.392506 8.195939 7.711684 8.523431 35 H 6.165436 4.640018 7.103101 5.822129 6.956035 36 H 7.644277 6.331746 8.697797 7.564944 8.663202 37 H 6.465370 5.532855 7.557279 6.772888 7.691340 38 H 6.941326 5.232804 7.797645 6.318460 7.526737 39 H 8.742543 6.938325 9.626664 8.016570 9.304296 40 H 11.146382 10.215086 12.380333 11.546070 12.563445 41 H 11.163748 9.421694 12.094714 10.501228 11.793725 42 H 9.252982 8.554405 10.402828 9.785263 10.644407 43 H 2.922140 4.302864 4.253104 5.302095 5.281334 44 H 9.922144 8.409895 10.686375 9.294069 10.398815 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348101 3.339769 0.000000 34 H 9.900875 2.572272 1.783362 0.000000 35 H 8.204480 3.061781 4.242454 4.689391 0.000000 36 H 9.946366 2.508469 4.738244 4.531344 1.778360 37 H 9.003848 2.491295 4.902255 4.834512 1.775070 38 H 8.704730 4.038027 2.551193 3.500767 3.436629 39 H 10.460699 4.280399 4.511959 4.671563 3.440645 40 H 13.928101 4.518467 6.127564 4.698533 6.484039 41 H 12.944115 5.765782 6.580101 6.222934 5.499920 42 H 11.950346 4.682619 3.642103 2.538435 6.704346 43 H 6.624267 5.171127 4.619714 5.177134 5.921571 44 H 11.423869 6.866478 4.775619 5.185165 7.119675 45 H 4.588547 6.831624 5.976355 6.978653 6.622317 46 H 4.604824 5.577370 4.406109 5.887840 3.796932 47 H 2.671638 8.955060 7.753297 9.039986 8.118694 48 H 2.672689 8.057876 6.640633 8.249647 6.050697 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792831 0.000000 39 H 3.058447 4.609614 2.411440 0.000000 40 H 5.016281 6.225307 5.995514 4.955059 0.000000 41 H 4.446369 6.218214 4.747150 2.505785 4.295408 42 H 6.217117 6.996840 4.581962 5.353564 4.200174 43 H 6.845621 5.663564 6.590822 8.268683 9.346253 44 H 7.142177 8.295275 3.774005 4.624586 6.596591 45 H 7.947795 6.665702 7.467780 9.247819 11.186738 46 H 5.509387 4.938285 4.305979 5.913612 9.449616 47 H 9.680464 8.464415 8.834297 10.687383 13.290137 48 H 7.817154 7.195423 6.406405 7.993933 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137097 0.000000 43 H 10.426374 7.483038 0.000000 44 H 5.531116 4.165461 9.327002 0.000000 45 H 11.601972 9.282951 2.275957 10.376355 0.000000 46 H 8.397915 7.972754 4.767857 7.614285 4.292868 47 H 13.148667 11.233771 4.712733 11.635844 2.464322 48 H 10.445796 10.201574 6.321607 9.276784 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184574187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 -0.000003029 -0.000001658 2 9 0.000000053 -0.000002348 -0.000000942 3 9 0.000000143 0.000001192 -0.000001126 4 8 0.000000018 0.000001312 0.000000435 5 7 -0.000000256 -0.000001149 0.000002528 6 7 0.000000002 -0.000000133 -0.000000970 7 7 -0.000000182 0.000000238 0.000003026 8 7 -0.000000133 -0.000001275 0.000004177 9 7 -0.000000076 0.000002628 0.000001265 10 6 0.000000093 0.000000045 -0.000000185 11 6 0.000000132 -0.000000427 -0.000001657 12 6 -0.000000042 -0.000001396 0.000001016 13 6 0.000000116 0.000000372 -0.000000387 14 6 0.000000212 0.000000990 -0.000002799 15 6 0.000000226 -0.000001029 -0.000001555 16 6 -0.000000057 -0.000000838 -0.000000730 17 6 -0.000000065 0.000001817 -0.000000404 18 6 -0.000000030 -0.000001040 -0.000001118 19 6 -0.000000010 -0.000000614 -0.000001140 20 6 0.000000057 0.000002130 -0.000000439 21 6 -0.000000401 -0.000001758 0.000002886 22 6 0.000000074 -0.000002683 -0.000001160 23 6 0.000000085 0.000000900 -0.000000945 24 6 0.000000075 -0.000000281 -0.000000434 25 6 -0.000000309 0.000000158 0.000004357 26 6 -0.000000061 -0.000001056 -0.000000546 27 6 -0.000000038 0.000001181 0.000000101 28 6 -0.000000081 -0.000000381 0.000000167 29 6 -0.000000186 0.000001965 0.000000376 30 6 -0.000000123 0.000001219 0.000000425 31 6 0.000000343 0.000002062 0.000000687 32 1 0.000000090 -0.000001346 -0.000002184 33 1 -0.000000063 -0.000001336 0.000001440 34 1 -0.000000100 -0.000002466 0.000000590 35 1 0.000000168 0.000001913 -0.000002278 36 1 0.000000209 0.000001442 -0.000002989 37 1 0.000000247 0.000000666 -0.000003912 38 1 -0.000000112 0.000001495 0.000001562 39 1 0.000000067 0.000002779 0.000000100 40 1 0.000000075 -0.000001556 -0.000001397 41 1 0.000000094 0.000003294 -0.000000337 42 1 -0.000000158 -0.000002967 0.000002343 43 1 0.000000038 -0.000003563 -0.000001135 44 1 -0.000000288 0.000000982 0.000005147 45 1 0.000000035 -0.000002207 -0.000000995 46 1 0.000000052 0.000001794 0.000000097 47 1 0.000000062 -0.000000869 -0.000000154 48 1 0.000000027 0.000003173 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000085 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.86D-11 DEPred=-3.96D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.32495160D-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: 0.43679 0.56321 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 3.30033 0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 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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=-2.830806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571585 2.611209 2 9 0 -3.549522 -0.897127 1.751076 3 9 0 -6.947295 -0.978520 -1.464772 4 8 0 -0.786412 0.288436 -1.238369 5 7 0 -2.180519 2.002254 0.773486 6 7 0 1.563255 -1.046936 0.241364 7 7 0 -1.974243 2.736710 -0.338703 8 7 0 -3.798858 3.473461 0.762281 9 7 0 8.678224 0.816132 -1.719454 10 6 0 -1.504054 -0.188475 -0.127713 11 6 0 -0.870763 -1.550161 0.279574 12 6 0 -1.369831 0.828198 1.031394 13 6 0 -2.977508 -0.400398 -0.488773 14 6 0 -0.778386 -2.495464 -0.920803 15 6 0 0.492170 -1.365278 0.895437 16 6 0 -3.933658 -0.749683 0.462335 17 6 0 -3.426577 -0.254423 -1.801823 18 6 0 2.659910 -0.941226 1.072559 19 6 0 -5.271457 -0.949375 0.170837 20 6 0 -4.760809 -0.446786 -2.148057 21 6 0 -3.278464 2.444677 1.407140 22 6 0 2.403258 -1.186823 2.393777 23 6 0 -5.659419 -0.790776 -1.151147 24 6 0 3.963368 -0.574836 0.487432 25 6 0 -2.968126 3.607888 -0.299670 26 6 0 5.148912 -0.668125 1.227471 27 6 0 4.018640 -0.123140 -0.836931 28 6 0 6.363536 -0.309311 0.665088 29 6 0 5.229488 0.236610 -1.409433 30 6 0 6.405820 0.145868 -0.657926 31 6 0 7.664670 0.517233 -1.246614 32 1 0 -1.528611 -1.982818 1.041196 33 1 0 -0.322139 1.130786 1.103924 34 1 0 -1.694218 0.405374 1.982308 35 1 0 -0.109017 -2.071962 -1.670134 36 1 0 -1.764321 -2.646630 -1.366337 37 1 0 -0.385596 -3.463923 -0.603915 38 1 0 -1.010274 1.228971 -1.350749 39 1 0 -2.700463 0.008094 -2.562260 40 1 0 -5.980414 -1.215601 0.944462 41 1 0 -5.107680 -0.334443 -3.168010 42 1 0 -3.645422 1.993850 2.318759 43 1 0 3.080919 -1.154963 3.233781 44 1 0 -3.090139 4.364766 -1.060808 45 1 0 5.128707 -1.036384 2.247657 46 1 0 3.098646 -0.057587 -1.406043 47 1 0 7.280436 -0.384433 1.238746 48 1 0 5.271323 0.588701 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970448 3.352053 6.051195 2.988021 0.000000 6 N 2.561594 5.333118 8.680152 3.081195 4.857629 7 N 5.886851 4.478107 6.308899 2.866075 1.348681 8 N 7.036564 4.487975 5.890038 4.818902 2.187143 9 N 9.348777 12.825661 15.730304 9.491535 11.204193 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125303 6.347736 2.385729 3.818254 12 C 3.567243 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168071 6.375928 2.801966 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246549 9.936691 4.327769 5.673031 19 C 6.521843 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107708 2.351667 4.142936 4.603380 21 C 5.810721 3.370373 5.781563 4.225923 1.342661 22 C 1.716613 5.994378 10.117540 5.053995 5.814341 23 C 7.468287 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625232 11.091285 5.126795 6.668625 25 C 7.005986 4.983848 6.182749 4.081641 2.085677 26 C 4.704224 8.717187 12.396077 6.497957 7.813936 27 C 4.970673 8.035789 11.017150 4.839325 6.748357 28 C 6.078994 9.989675 13.496754 7.423086 8.851890 29 C 6.288891 9.399212 12.237387 6.018555 7.924067 30 C 6.759239 10.295628 13.424638 7.217024 8.900580 31 C 8.193568 11.693786 14.689941 8.454182 10.159421 32 H 2.793052 2.401403 6.053976 3.302403 4.046906 33 H 3.272990 3.866165 7.412156 2.532082 2.078996 34 H 3.201763 2.278624 6.433688 3.348215 2.061010 35 H 4.394177 4.992193 6.928191 2.493344 5.182821 36 H 4.823986 3.995744 5.445686 3.096336 5.134607 37 H 3.898091 4.705832 7.069243 3.826667 5.915917 38 H 5.159409 4.537553 6.335158 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920997 40 H 6.937535 2.580948 2.606813 5.831341 4.982271 41 H 8.317334 5.190557 2.588443 4.773348 5.437262 42 H 5.662983 2.947747 5.835448 4.871914 2.129291 43 H 2.453563 6.799091 11.075767 6.086031 6.610885 44 H 7.964203 5.983748 6.602389 4.685633 3.126261 45 H 4.431680 8.693540 12.633895 6.992579 8.051788 46 H 4.896168 7.407453 10.088235 3.904039 6.071481 47 H 6.783163 10.854184 14.494491 8.465393 9.768440 48 H 7.114332 9.875750 12.356794 6.181910 8.235078 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911927 12.996075 0.000000 10 C 3.206486 2.970236 4.412254 10.354789 0.000000 11 C 2.485787 4.469585 5.834682 10.038855 1.555997 12 C 3.569772 2.425880 3.601389 10.417808 1.547634 13 C 4.644312 3.297045 4.152894 11.783489 1.531778 14 C 2.988670 5.398570 6.898122 10.051467 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509377 4.078713 4.235928 12.894632 2.562437 17 C 5.449872 3.632749 4.539861 12.152328 2.550115 18 C 1.380113 6.082290 7.829522 6.863217 4.398395 19 C 6.835772 4.971767 4.698918 14.187453 3.855052 20 C 6.786995 4.601452 4.976319 13.505046 3.841220 21 C 6.082158 2.198692 1.321003 12.465558 3.526726 22 C 2.314747 6.482520 7.927563 7.765674 4.756226 23 C 7.360144 5.165631 5.030568 14.438599 4.321718 24 C 2.458449 6.848653 8.758789 5.388414 5.515467 25 C 6.518705 1.322225 1.354963 12.060147 4.072524 26 C 3.738027 8.048922 9.870751 4.831504 6.806507 27 C 2.836378 6.658951 8.752502 4.834542 5.568430 28 C 4.875073 8.933331 10.844033 3.508624 7.908357 29 C 4.220651 7.700046 9.833848 3.510803 6.867612 30 C 5.067736 8.777233 10.827064 2.596135 7.934672 31 C 6.472092 9.932725 12.007806 1.157675 9.263663 32 H 3.327948 4.937271 5.916315 10.937769 2.141638 33 H 3.006857 2.718384 4.206236 9.438061 2.157383 34 H 3.968780 3.301610 3.915499 11.020858 2.200228 35 H 2.738795 5.326828 7.091070 9.249818 2.805836 36 H 4.026969 5.484564 6.791603 11.007368 2.764861 37 H 3.217816 6.406402 7.851378 10.085441 3.493748 38 H 3.786506 2.055907 4.156781 9.704296 1.936179 39 H 5.210823 3.594015 4.926237 11.438433 2.719753 40 H 7.578241 5.772060 5.174908 15.036624 4.716179 41 H 7.525480 5.220669 5.626751 13.909467 4.717079 42 H 6.379049 3.225955 2.153001 13.021768 3.915767 43 H 3.357013 7.311801 8.652280 7.729785 5.766777 44 H 7.255084 2.101720 2.149503 12.309386 4.911043 45 H 4.091183 8.448514 10.111699 5.636386 7.096115 46 H 2.459714 5.889101 8.046458 5.656262 4.778714 47 H 5.841219 9.893379 11.741427 3.485127 8.892293 48 H 4.856237 7.842368 10.040253 3.488463 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401292 5.874584 4.267438 2.215917 19 C 4.442846 4.372987 2.449217 4.875424 5.823866 20 C 4.716279 4.820086 2.436296 4.643590 6.140055 21 C 4.798662 2.529243 3.432129 6.006222 5.384726 22 C 3.914214 4.489164 6.154689 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175278 6.508503 24 C 4.935917 5.541426 7.011359 5.306239 3.583362 25 C 5.598207 3.471736 4.012755 6.513960 6.175298 26 C 6.157352 6.691146 8.309986 6.564078 4.720330 27 C 5.214330 5.781981 7.010291 5.352235 4.120680 28 C 7.350062 7.825156 9.412481 7.635533 5.970014 29 C 6.577109 7.061064 8.283005 6.617971 5.506420 30 C 7.530211 7.986246 9.400737 7.658887 6.298234 31 C 8.913864 9.322458 10.708516 8.970378 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178202 2.633799 34 H 2.720569 1.090066 2.898679 4.204957 3.016088 35 H 2.157289 4.159187 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225056 2.442234 2.695895 3.756333 3.746040 39 H 3.721825 3.918865 2.131423 3.557606 4.902522 40 H 5.163578 5.044021 3.425809 5.672597 6.474500 41 H 5.596005 5.740928 3.423491 5.335048 6.995180 42 H 4.941359 2.862581 3.749770 6.234469 5.516272 43 H 4.949678 5.347206 7.150617 5.826813 3.494812 44 H 6.458221 4.454670 4.800697 7.240619 7.035143 45 H 6.334900 6.869277 8.579234 6.860161 4.840883 46 H 4.563473 5.166527 6.154555 4.605440 3.714914 47 H 8.289811 8.737310 10.402403 8.606086 6.867348 48 H 7.047256 7.494781 8.532626 6.957085 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394977 4.195774 6.844018 4.125537 4.816361 22 C 6.639130 7.242886 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247837 9.114464 25 C 4.527839 4.169422 7.365612 5.127900 4.803189 26 C 9.115106 9.104218 2.508727 10.477579 10.471187 27 C 8.082060 7.508629 2.482250 9.381054 8.882710 28 C 10.308600 10.096285 3.779179 11.663063 11.475354 29 C 9.404229 8.678856 3.761690 10.685208 10.040848 30 C 10.438476 9.906803 4.267106 11.757772 11.281194 31 C 11.791810 11.131911 5.705548 13.095934 12.495377 32 H 2.764046 3.830454 4.316202 3.979249 4.793520 33 H 4.121998 4.472102 3.631368 5.449171 5.724151 34 H 2.942714 4.213792 4.647516 4.232424 5.214410 35 H 4.574245 3.785101 4.058064 5.594655 4.950634 36 H 3.412986 2.945403 5.332020 4.188506 3.798597 37 H 4.592682 4.580769 4.295308 5.549309 5.534436 38 H 3.968440 2.870965 4.904327 5.021762 4.184540 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325112 4.699130 7.065756 3.990004 5.210877 43 H 7.553109 8.277426 2.212197 8.898656 9.537211 44 H 5.402692 4.690330 8.109739 5.874963 5.208098 45 H 9.240997 9.497507 2.735849 10.605855 10.838471 46 H 7.309113 6.540177 2.667728 8.563905 7.903992 47 H 11.246871 11.131131 4.656919 12.609901 12.508633 48 H 9.742285 8.761510 4.632128 10.968201 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762555 8.816467 0.000000 24 C 7.899838 2.538232 9.763688 0.000000 25 C 2.088677 7.687371 5.226502 8.133899 0.000000 26 C 8.985683 3.027860 11.067651 1.400670 9.300686 27 C 8.054643 3.765416 9.706148 1.400365 7.938773 28 C 10.055012 4.409331 12.168894 2.421337 10.166372 29 C 9.230054 4.947539 10.940317 2.420662 8.932971 30 C 10.165352 5.206675 12.111588 2.792281 9.999240 31 C 11.424081 6.621081 13.388478 4.230741 11.113289 32 H 4.774789 4.233518 4.826065 5.696569 5.926729 33 H 3.249325 3.803001 6.104450 4.653469 3.886819 34 H 2.645640 4.415168 5.193470 5.933274 4.133565 35 H 6.317835 4.859050 5.719943 4.845699 6.504873 36 H 5.992179 5.799845 4.319988 6.366727 6.458012 37 H 6.879287 4.684981 5.937878 5.333980 7.534755 38 H 3.772080 5.613353 5.072847 5.600869 3.255334 39 H 4.693310 7.213743 3.374146 7.351671 4.260220 40 H 4.572990 8.508072 2.162196 9.974881 5.821322 41 H 5.656990 9.384786 2.140186 9.782840 5.324194 42 H 1.081181 6.834387 4.883705 8.236843 3.149606 43 H 7.532316 1.079745 9.785384 2.942397 8.471185 44 H 3.132567 8.540006 5.760988 8.749209 1.080316 45 H 9.138095 2.733507 11.313526 2.160888 9.675580 46 H 7.405597 4.024596 8.792397 2.144887 7.173945 47 H 10.932639 5.075903 13.164975 3.406416 11.105781 48 H 9.555020 5.889516 11.091888 3.405840 9.031040 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388892 33 H 5.760533 4.917480 6.853080 6.159308 7.024216 34 H 6.967826 6.392510 8.195928 7.711685 8.523426 35 H 6.165444 4.640010 7.103108 5.822123 6.956036 36 H 7.644286 6.331739 8.697805 7.564939 8.663203 37 H 6.465388 5.532850 7.557296 6.772885 7.691348 38 H 6.941308 5.232800 7.797627 6.318453 7.526723 39 H 8.742540 6.938323 9.626660 8.016567 9.304292 40 H 11.146377 10.215083 12.380328 11.546066 12.563441 41 H 11.163748 9.421693 12.094713 10.501226 11.793723 42 H 9.252964 8.554407 10.402809 9.785262 10.644396 43 H 2.922138 4.302869 4.253103 5.302100 5.281336 44 H 9.922105 8.409885 10.686332 9.294052 10.398781 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348089 3.339766 0.000000 34 H 9.900870 2.572271 1.783362 0.000000 35 H 8.204481 3.061781 4.242453 4.689391 0.000000 36 H 9.946367 2.508470 4.738243 4.531343 1.778360 37 H 9.003857 2.491295 4.902253 4.834512 1.775070 38 H 8.704715 4.038027 2.551194 3.500766 3.436630 39 H 10.460693 4.280404 4.511958 4.671558 3.440655 40 H 13.928095 4.518466 6.127564 4.698528 6.484040 41 H 12.944112 5.765786 6.580100 6.222928 5.499930 42 H 11.950333 4.682622 3.642104 2.538436 6.704347 43 H 6.624270 5.171126 4.619713 5.177139 5.921568 44 H 11.423832 6.866484 4.775617 5.185165 7.119679 45 H 4.588547 6.831630 5.976326 6.978638 6.622331 46 H 4.604824 5.577365 4.406124 5.887852 3.796914 47 H 2.671639 8.955064 7.753271 9.039972 8.118704 48 H 2.672689 8.057871 6.640638 8.249653 6.050685 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792832 0.000000 39 H 3.058456 4.609623 2.411439 0.000000 40 H 5.016282 6.225305 5.995517 4.955059 0.000000 41 H 4.446379 6.218224 4.747150 2.505785 4.295408 42 H 6.217117 6.996841 4.581958 5.353553 4.200174 43 H 6.845620 5.663562 6.590821 8.268686 9.346252 44 H 7.142186 8.295280 3.774005 4.624586 6.596612 45 H 7.947810 6.665729 7.467761 9.247818 11.186734 46 H 5.509371 4.938267 4.305985 5.913612 9.449614 47 H 9.680476 8.464437 8.834276 10.687378 13.290131 48 H 7.817142 7.195413 6.406403 7.993929 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137083 0.000000 43 H 10.426377 7.483045 0.000000 44 H 5.531124 4.165460 9.326997 0.000000 45 H 11.601974 9.282927 2.275948 10.376309 0.000000 46 H 8.397914 7.972767 4.767864 7.614293 4.292868 47 H 13.148666 11.233745 4.712730 11.635792 2.464321 48 H 10.445792 10.201578 6.321612 9.276776 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185215748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3442 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000238 -0.000003063 -0.000001663 2 9 -0.000000001 -0.000002292 -0.000001013 3 9 0.000000081 0.000001166 -0.000001154 4 8 -0.000000026 0.000001412 0.000000545 5 7 -0.000000040 -0.000000878 0.000002388 6 7 0.000000170 -0.000000244 -0.000001224 7 7 -0.000000216 0.000000305 0.000003407 8 7 -0.000000378 -0.000001207 0.000004192 9 7 0.000000029 0.000002623 0.000001194 10 6 -0.000000080 -0.000000038 -0.000000219 11 6 0.000000075 -0.000000432 -0.000001797 12 6 -0.000000198 -0.000001308 0.000001069 13 6 0.000000043 0.000000297 -0.000000280 14 6 0.000000188 0.000001061 -0.000002768 15 6 -0.000000184 -0.000000965 -0.000001380 16 6 0.000000099 -0.000000930 -0.000000993 17 6 0.000000116 0.000001838 -0.000000068 18 6 0.000000219 -0.000001108 -0.000000723 19 6 0.000000142 -0.000000586 -0.000000999 20 6 0.000000090 0.000002137 -0.000000514 21 6 -0.000000269 -0.000001972 0.000002995 22 6 -0.000000068 -0.000002517 -0.000001299 23 6 -0.000000008 0.000000917 -0.000000929 24 6 -0.000000003 -0.000000320 -0.000000508 25 6 -0.000000092 0.000000010 0.000004028 26 6 -0.000000102 -0.000001105 -0.000000557 27 6 0.000000039 0.000001222 0.000000211 28 6 0.000000163 -0.000000280 -0.000000259 29 6 0.000000033 0.000002065 0.000000447 30 6 -0.000000055 0.000001153 0.000000500 31 6 -0.000000093 0.000001994 0.000000951 32 1 0.000000118 -0.000001361 -0.000002254 33 1 -0.000000183 -0.000001296 0.000001401 34 1 -0.000000039 -0.000002451 0.000000586 35 1 0.000000161 0.000001901 -0.000002290 36 1 0.000000202 0.000001444 -0.000003000 37 1 0.000000269 0.000000631 -0.000003907 38 1 -0.000000023 0.000001464 0.000001490 39 1 -0.000000006 0.000002726 0.000000041 40 1 0.000000036 -0.000001559 -0.000001437 41 1 0.000000068 0.000003288 -0.000000369 42 1 -0.000000174 -0.000003037 0.000002402 43 1 -0.000000034 -0.000003563 -0.000001196 44 1 -0.000000310 0.000001000 0.000005120 45 1 0.000000021 -0.000002272 -0.000001016 46 1 -0.000000009 0.000001868 0.000000121 47 1 -0.000000029 -0.000000942 -0.000000232 48 1 0.000000017 0.000003201 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005120 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000052 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -6.59D-11 DEPred=-2.83D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.21193048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65314 0.34686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 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1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 0.00000 2.07409 A47 2.20614 0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 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0.00000 0.00000 -0.00477 D25 3.13130 0.00000 0.00000 0.00000 0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D30 -0.90951 -0.00000 -0.00000 -0.00000 -0.00000 -0.90951 D31 1.23911 -0.00000 -0.00000 0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 -0.00000 0.00000 -0.00000 -2.99362 D33 -2.97548 -0.00000 -0.00000 0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 0.00000 0.00000 0.00000 -0.82685 D35 1.22360 0.00000 0.00000 0.00000 0.00000 1.22360 D36 1.18434 -0.00000 -0.00000 0.00000 -0.00000 1.18434 D37 -2.95022 -0.00000 -0.00000 0.00000 -0.00000 -2.95022 D38 -0.89977 0.00000 -0.00000 0.00000 -0.00000 -0.89977 D39 1.29236 -0.00000 0.00000 -0.00000 0.00000 1.29236 D40 -0.78820 0.00000 0.00000 -0.00000 0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 -0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 -0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 -0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 -0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 -0.00000 0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 0.00000 1.19039 D51 -1.94768 0.00000 0.00000 -0.00000 0.00000 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00000 0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 D54 1.10989 0.00000 -0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 -0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 -0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D86 -3.12533 -0.00000 0.00000 -0.00000 0.00000 -3.12533 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 0.00000 0.00000 -0.00000 0.00000 0.00685 D89 -2.95277 0.00000 0.00001 -0.00000 0.00001 -2.95276 D90 0.18918 0.00000 0.00001 -0.00000 0.00001 0.18919 D91 0.19859 0.00000 0.00001 -0.00000 0.00001 0.19860 D92 -2.94265 0.00000 0.00001 -0.00000 0.00001 -2.94264 D93 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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=-5.917880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571580 2.611211 2 9 0 -3.549522 -0.897124 1.751076 3 9 0 -6.947294 -0.978524 -1.464773 4 8 0 -0.786412 0.288438 -1.238368 5 7 0 -2.180521 2.002256 0.773487 6 7 0 1.563256 -1.046936 0.241364 7 7 0 -1.974247 2.736710 -0.338703 8 7 0 -3.798863 3.473459 0.762280 9 7 0 8.678227 0.816126 -1.719454 10 6 0 -1.504054 -0.188474 -0.127712 11 6 0 -0.870762 -1.550158 0.279575 12 6 0 -1.369832 0.828201 1.031395 13 6 0 -2.977508 -0.400397 -0.488773 14 6 0 -0.778385 -2.495462 -0.920803 15 6 0 0.492170 -1.365275 0.895438 16 6 0 -3.933658 -0.749683 0.462335 17 6 0 -3.426576 -0.254424 -1.801823 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949376 0.170837 20 6 0 -4.760808 -0.446789 -2.148057 21 6 0 -3.278467 2.444677 1.407141 22 6 0 2.403258 -1.186818 2.393777 23 6 0 -5.659419 -0.790779 -1.151147 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968132 3.607886 -0.299672 26 6 0 5.148914 -0.668134 1.227468 27 6 0 4.018641 -0.123133 -0.836928 28 6 0 6.363539 -0.309321 0.665086 29 6 0 5.229489 0.236616 -1.409430 30 6 0 6.405822 0.145865 -0.657926 31 6 0 7.664672 0.517229 -1.246615 32 1 0 -1.528610 -1.982816 1.041196 33 1 0 -0.322140 1.130789 1.103923 34 1 0 -1.694217 0.405377 1.982309 35 1 0 -0.109017 -2.071959 -1.670134 36 1 0 -1.764320 -2.646629 -1.366336 37 1 0 -0.385594 -3.463920 -0.603915 38 1 0 -1.010275 1.228973 -1.350749 39 1 0 -2.700462 0.008091 -2.562260 40 1 0 -5.980414 -1.215602 0.944462 41 1 0 -5.107679 -0.334448 -3.168011 42 1 0 -3.645424 1.993850 2.318760 43 1 0 3.080919 -1.154956 3.233782 44 1 0 -3.090147 4.364763 -1.060811 45 1 0 5.128710 -1.036400 2.247652 46 1 0 3.098646 -0.057572 -1.406038 47 1 0 7.280439 -0.384450 1.238741 48 1 0 5.271324 0.588714 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970447 3.352051 6.051196 2.988022 0.000000 6 N 2.561594 5.333120 8.680152 3.081196 4.857632 7 N 5.886850 4.478105 6.308898 2.866075 1.348681 8 N 7.036562 4.487971 5.890037 4.818901 2.187143 9 N 9.348777 12.825664 15.730306 9.491537 11.204199 10 C 3.804041 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347736 2.385729 3.818254 12 C 3.567241 2.871539 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168072 6.375926 2.801965 5.006602 15 C 1.746457 4.157711 7.814461 2.987083 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277723 17 C 6.213512 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936691 4.327770 5.673033 19 C 6.521843 2.337722 2.341901 4.861447 4.316155 20 C 7.363717 4.107707 2.351667 4.142936 4.603382 21 C 5.810719 3.370371 5.781564 4.225923 1.342661 22 C 1.716613 5.994379 10.117540 5.053994 5.814341 23 C 7.468287 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625234 11.091286 5.126797 6.668629 25 C 7.005985 4.983844 6.182746 4.081640 2.085677 26 C 4.704224 8.717190 12.396078 6.497959 7.813943 27 C 4.970673 8.035790 11.017151 4.839326 6.748357 28 C 6.078994 9.989678 13.496755 7.423089 8.851898 29 C 6.288891 9.399213 12.237388 6.018555 7.924068 30 C 6.759239 10.295630 13.424639 7.217026 8.900585 31 C 8.193568 11.693789 14.689942 8.454184 10.159426 32 H 2.793052 2.401404 6.053975 3.302403 4.046906 33 H 3.272990 3.866165 7.412156 2.532081 2.078995 34 H 3.201761 2.278625 6.433690 3.348215 2.061011 35 H 4.394178 4.992193 6.928189 2.493343 5.182822 36 H 4.823986 3.995745 5.445685 3.096336 5.134607 37 H 3.898092 4.705834 7.069242 3.826667 5.915918 38 H 5.159408 4.537553 6.335159 0.973319 2.545550 39 H 6.413112 4.488339 4.495939 2.344114 3.921000 40 H 6.937535 2.580948 2.606813 5.831341 4.982271 41 H 8.317333 5.190557 2.588443 4.773348 5.437264 42 H 5.662981 2.947745 5.835451 4.871914 2.129291 43 H 2.453563 6.799091 11.075767 6.086031 6.610885 44 H 7.964202 5.983744 6.602384 4.685632 3.126261 45 H 4.431680 8.693543 12.633895 6.992582 8.051798 46 H 4.896167 7.407453 10.088236 3.904037 6.071476 47 H 6.783163 10.854187 14.494492 8.465396 9.768449 48 H 7.114332 9.875751 12.356795 6.181911 8.235077 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911934 12.996084 0.000000 10 C 3.206488 2.970235 4.412254 10.354791 0.000000 11 C 2.485787 4.469585 5.834681 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417811 1.547634 13 C 4.644313 3.297043 4.152893 11.783490 1.531778 14 C 2.988669 5.398569 6.898120 10.051466 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509378 4.078712 4.235925 12.894634 2.562437 17 C 5.449872 3.632749 4.539861 12.152329 2.550115 18 C 1.380113 6.082293 7.829525 6.863217 4.398396 19 C 6.835772 4.971766 4.698915 14.187454 3.855052 20 C 6.786995 4.601452 4.976319 13.505048 3.841220 21 C 6.082160 2.198692 1.321003 12.465565 3.526726 22 C 2.314747 6.482521 7.927564 7.765674 4.756226 23 C 7.360145 5.165630 5.030566 14.438601 4.321718 24 C 2.458449 6.848658 8.758794 5.388414 5.515468 25 C 6.518708 1.322225 1.354964 12.060157 4.072523 26 C 3.738026 8.048931 9.870760 4.831504 6.806510 27 C 2.836379 6.658951 8.752503 4.834542 5.568430 28 C 4.875072 8.933340 10.844043 3.508624 7.908359 29 C 4.220651 7.700048 9.833850 3.510803 6.867613 30 C 5.067736 8.777240 10.827070 2.596135 7.934674 31 C 6.472092 9.932732 12.007813 1.157675 9.263665 32 H 3.327948 4.937271 5.916314 10.937769 2.141638 33 H 3.006861 2.718384 4.206236 9.438065 2.157383 34 H 3.968782 3.301610 3.915499 11.020860 2.200229 35 H 2.738795 5.326827 7.091069 9.249817 2.805835 36 H 4.026969 5.484564 6.791601 11.007367 2.764861 37 H 3.217814 6.406401 7.851377 10.085438 3.493748 38 H 3.786508 2.055907 4.156782 9.704301 1.936180 39 H 5.210823 3.594017 4.926238 11.438435 2.719753 40 H 7.578242 5.772058 5.174905 15.036626 4.716179 41 H 7.525480 5.220669 5.626752 13.909469 4.717079 42 H 6.379051 3.225955 2.153001 13.021773 3.915767 43 H 3.357013 7.311800 8.652280 7.729785 5.766777 44 H 7.255088 2.101720 2.149503 12.309397 4.911041 45 H 4.091181 8.448526 10.111711 5.636387 7.096118 46 H 2.459715 5.889097 8.046453 5.656262 4.778713 47 H 5.841219 9.893391 11.741440 3.485127 8.892296 48 H 4.856238 7.842368 10.040252 3.488463 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579296 4.885261 18 C 3.669506 4.401294 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875423 5.823866 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798662 2.529243 3.432129 6.006222 5.384726 22 C 3.914215 4.489164 6.154689 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175277 6.508502 24 C 4.935917 5.541429 7.011360 5.306238 3.583362 25 C 5.598206 3.471736 4.012752 6.513958 6.175298 26 C 6.157351 6.691152 8.309988 6.564074 4.720330 27 C 5.214331 5.781981 7.010291 5.352237 4.120680 28 C 7.350061 7.825162 9.412483 7.635531 5.970014 29 C 6.577109 7.061065 8.283006 6.617972 5.506420 30 C 7.530211 7.986249 9.400739 7.658886 6.298235 31 C 8.913864 9.322461 10.708517 8.970377 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720569 1.090066 2.898681 4.204958 3.016088 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225057 2.442235 2.695896 3.756333 3.746040 39 H 3.721823 3.918866 2.131423 3.557603 4.902521 40 H 5.163579 5.044022 3.425809 5.672597 6.474500 41 H 5.596004 5.740929 3.423491 5.335045 6.995179 42 H 4.941358 2.862581 3.749770 6.234469 5.516271 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035143 45 H 6.334899 6.869284 8.579236 6.860156 4.840882 46 H 4.563475 5.166524 6.154555 4.605445 3.714915 47 H 8.289811 8.737317 10.402405 8.606082 6.867348 48 H 7.047258 7.494779 8.532627 6.957088 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394977 4.195775 6.844020 4.125536 4.816362 22 C 6.639131 7.242885 1.368139 7.993690 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743038 1.474997 9.247838 9.114465 25 C 4.527836 4.169421 7.365615 5.127896 4.803188 26 C 9.115108 9.104218 2.508727 10.477581 10.471188 27 C 8.082060 7.508629 2.482250 9.381054 8.882710 28 C 10.308602 10.096286 3.779179 11.663064 11.475355 29 C 9.404230 8.678857 3.761690 10.685209 10.040849 30 C 10.438478 9.906805 4.267106 11.757773 11.281195 31 C 11.791811 11.131913 5.705548 13.095935 12.495379 32 H 2.764046 3.830453 4.316203 3.979249 4.793519 33 H 4.121998 4.472102 3.631371 5.449171 5.724151 34 H 2.942716 4.213794 4.647517 4.232425 5.214412 35 H 4.574244 3.785099 4.058065 5.594654 4.950631 36 H 3.412985 2.945401 5.332020 4.188505 3.798595 37 H 4.592682 4.580767 4.295306 5.549309 5.534434 38 H 3.968440 2.870966 4.904329 5.021762 4.184540 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325112 4.699132 7.065757 3.990005 5.210880 43 H 7.553109 8.277425 2.212197 8.898656 9.537211 44 H 5.402688 4.690327 8.109743 5.874959 5.208094 45 H 9.240999 9.497507 2.735849 10.605857 10.838472 46 H 7.309112 6.540177 2.667728 8.563905 7.903993 47 H 11.246874 11.131133 4.656919 12.609903 12.508634 48 H 9.742285 8.761511 4.632128 10.968202 10.089487 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762556 8.816467 0.000000 24 C 7.899842 2.538232 9.763689 0.000000 25 C 2.088677 7.687372 5.226499 8.133904 0.000000 26 C 8.985690 3.027860 11.067652 1.400670 9.300696 27 C 8.054643 3.765415 9.706149 1.400365 7.938774 28 C 10.055020 4.409331 12.168895 2.421337 10.166383 29 C 9.230055 4.947538 10.940318 2.420662 8.932973 30 C 10.165357 5.206674 12.111589 2.792281 9.999247 31 C 11.424087 6.621080 13.388480 4.230741 11.113297 32 H 4.774789 4.233518 4.826065 5.696569 5.926727 33 H 3.249325 3.803002 6.104450 4.653472 3.886818 34 H 2.645640 4.415166 5.193472 5.933275 4.133565 35 H 6.317835 4.859051 5.719941 4.845699 6.504871 36 H 5.992179 5.799845 4.319986 6.366726 6.458010 37 H 6.879287 4.684981 5.937877 5.333978 7.534754 38 H 3.772080 5.613353 5.072847 5.600872 3.255334 39 H 4.693313 7.213742 3.374146 7.351671 4.260220 40 H 4.572989 8.508073 2.162195 9.974882 5.821318 41 H 5.656992 9.384785 2.140186 9.782840 5.324193 42 H 1.081181 6.834386 4.883707 8.236846 3.149607 43 H 7.532315 1.079745 9.785384 2.942396 8.471185 44 H 3.132568 8.540007 5.760983 8.749216 1.080316 45 H 9.138106 2.733508 11.313527 2.160887 9.675593 46 H 7.405592 4.024594 8.792398 2.144887 7.173941 47 H 10.932649 5.075904 13.164976 3.406416 11.105795 48 H 9.555019 5.889515 11.091890 3.405840 9.031039 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388892 33 H 5.760540 4.917480 6.853087 6.159308 7.024220 34 H 6.967830 6.392509 8.195932 7.711685 8.523428 35 H 6.165441 4.640013 7.103106 5.822125 6.956036 36 H 7.644284 6.331741 8.697802 7.564940 8.663203 37 H 6.465382 5.532851 7.557291 6.772886 7.691345 38 H 6.941313 5.232800 7.797632 6.318455 7.526727 39 H 8.742541 6.938324 9.626662 8.016568 9.304293 40 H 11.146379 10.215084 12.380330 11.546067 12.563442 41 H 11.163749 9.421693 12.094713 10.501226 11.793724 42 H 9.252970 8.554407 10.402815 9.785262 10.644400 43 H 2.922139 4.302867 4.253104 5.302099 5.281336 44 H 9.922117 8.409886 10.686344 9.294056 10.398790 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348093 3.339767 0.000000 34 H 9.900872 2.572272 1.783362 0.000000 35 H 8.204481 3.061781 4.242454 4.689391 0.000000 36 H 9.946367 2.508470 4.738243 4.531343 1.778360 37 H 9.003854 2.491294 4.902254 4.834512 1.775070 38 H 8.704719 4.038027 2.551193 3.500766 3.436630 39 H 10.460695 4.280402 4.511958 4.671560 3.440652 40 H 13.928097 4.518466 6.127564 4.698529 6.484039 41 H 12.944113 5.765785 6.580100 6.222929 5.499927 42 H 11.950338 4.682622 3.642103 2.538435 6.704346 43 H 6.624270 5.171126 4.619713 5.177138 5.921569 44 H 11.423842 6.866483 4.775617 5.185165 7.119677 45 H 4.588547 6.831629 5.976336 6.978643 6.622327 46 H 4.604824 5.577366 4.406119 5.887848 3.796920 47 H 2.671638 8.955063 7.753279 9.039977 8.118701 48 H 2.672689 8.057873 6.640636 8.249651 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058453 4.609620 2.411440 0.000000 40 H 5.016281 6.225305 5.995517 4.955059 0.000000 41 H 4.446376 6.218221 4.747151 2.505785 4.295408 42 H 6.217116 6.996841 4.581959 5.353555 4.200174 43 H 6.845621 5.663563 6.590821 8.268685 9.346252 44 H 7.142182 8.295278 3.774005 4.624585 6.596608 45 H 7.947805 6.665721 7.467767 9.247818 11.186735 46 H 5.509376 4.938272 4.305982 5.913612 9.449614 47 H 9.680473 8.464430 8.834282 10.687380 13.290133 48 H 7.817146 7.195416 6.406402 7.993931 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137086 0.000000 43 H 10.426376 7.483043 0.000000 44 H 5.531121 4.165460 9.326998 0.000000 45 H 11.601974 9.282935 2.275951 10.376323 0.000000 46 H 8.397914 7.972762 4.767861 7.614288 4.292868 47 H 13.148666 11.233754 4.712732 11.635808 2.464321 48 H 10.445793 10.201576 6.321611 9.276776 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184675094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000231 -0.000002986 -0.000001692 2 9 0.000000010 -0.000002331 -0.000001023 3 9 0.000000031 0.000001189 -0.000001161 4 8 -0.000000013 0.000001401 0.000000471 5 7 -0.000000105 -0.000000944 0.000002320 6 7 0.000000269 -0.000000057 -0.000001272 7 7 -0.000000337 0.000000160 0.000003481 8 7 -0.000000465 -0.000001105 0.000004121 9 7 0.000000001 0.000002672 0.000001228 10 6 -0.000000119 0.000000019 -0.000000149 11 6 0.000000034 -0.000000389 -0.000001796 12 6 -0.000000161 -0.000001253 0.000001076 13 6 -0.000000045 0.000000263 -0.000000383 14 6 0.000000179 0.000001007 -0.000002787 15 6 -0.000000228 -0.000001158 -0.000001274 16 6 0.000000137 -0.000000801 -0.000000984 17 6 0.000000170 0.000001821 -0.000000031 18 6 0.000000222 -0.000001116 -0.000000586 19 6 0.000000141 -0.000000605 -0.000000987 20 6 0.000000097 0.000002158 -0.000000541 21 6 -0.000000097 -0.000002111 0.000002922 22 6 -0.000000040 -0.000002611 -0.000001366 23 6 0.000000035 0.000000865 -0.000000897 24 6 -0.000000038 -0.000000307 -0.000000510 25 6 -0.000000016 0.000000117 0.000004113 26 6 -0.000000085 -0.000001062 -0.000000565 27 6 0.000000035 0.000001186 0.000000162 28 6 0.000000058 -0.000000289 -0.000000089 29 6 -0.000000038 0.000001994 0.000000426 30 6 -0.000000046 0.000001194 0.000000477 31 6 0.000000013 0.000001957 0.000000855 32 1 0.000000146 -0.000001353 -0.000002217 33 1 -0.000000122 -0.000001357 0.000001433 34 1 -0.000000047 -0.000002443 0.000000545 35 1 0.000000186 0.000001915 -0.000002303 36 1 0.000000227 0.000001449 -0.000002984 37 1 0.000000269 0.000000630 -0.000003905 38 1 -0.000000046 0.000001441 0.000001523 39 1 0.000000005 0.000002761 0.000000062 40 1 0.000000036 -0.000001562 -0.000001420 41 1 0.000000056 0.000003301 -0.000000386 42 1 -0.000000214 -0.000002999 0.000002398 43 1 -0.000000057 -0.000003569 -0.000001246 44 1 -0.000000322 0.000001031 0.000005142 45 1 0.000000029 -0.000002233 -0.000000997 46 1 0.000000016 0.000001825 0.000000090 47 1 -0.000000010 -0.000000897 -0.000000197 48 1 0.000000018 0.000003180 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000059 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 3.27D-11 DEPred=-5.92D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.52510605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53820 0.46180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.821688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571585 2.611211 2 9 0 -3.549522 -0.897132 1.751076 3 9 0 -6.947295 -0.978519 -1.464772 4 8 0 -0.786411 0.288435 -1.238367 5 7 0 -2.180518 2.002255 0.773486 6 7 0 1.563255 -1.046937 0.241366 7 7 0 -1.974236 2.736712 -0.338701 8 7 0 -3.798859 3.473460 0.762272 9 7 0 8.678222 0.816135 -1.719457 10 6 0 -1.504054 -0.188476 -0.127711 11 6 0 -0.870763 -1.550161 0.279576 12 6 0 -1.369832 0.828198 1.031396 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778386 -2.495465 -0.920801 15 6 0 0.492170 -1.365278 0.895439 16 6 0 -3.933657 -0.749686 0.462335 17 6 0 -3.426576 -0.254421 -1.801822 18 6 0 2.659911 -0.941227 1.072560 19 6 0 -5.271457 -0.949377 0.170837 20 6 0 -4.760809 -0.446784 -2.148056 21 6 0 -3.278468 2.444675 1.407133 22 6 0 2.403258 -1.186823 2.393778 23 6 0 -5.659419 -0.790776 -1.151146 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968120 3.607889 -0.299674 26 6 0 5.148913 -0.668129 1.227469 27 6 0 4.018639 -0.123136 -0.836929 28 6 0 6.363537 -0.309314 0.665086 29 6 0 5.229486 0.236615 -1.409432 30 6 0 6.405819 0.145869 -0.657927 31 6 0 7.664668 0.517235 -1.246616 32 1 0 -1.528611 -1.982818 1.041198 33 1 0 -0.322140 1.130785 1.103927 34 1 0 -1.694221 0.405375 1.982309 35 1 0 -0.109018 -2.071963 -1.670132 36 1 0 -1.764321 -2.646631 -1.366335 37 1 0 -0.385596 -3.463924 -0.603913 38 1 0 -1.010271 1.228971 -1.350746 39 1 0 -2.700463 0.008096 -2.562258 40 1 0 -5.980414 -1.215605 0.944462 41 1 0 -5.107680 -0.334439 -3.168009 42 1 0 -3.645432 1.993847 2.318749 43 1 0 3.080920 -1.154962 3.233782 44 1 0 -3.090129 4.364768 -1.060812 45 1 0 5.128710 -1.036391 2.247654 46 1 0 3.098643 -0.057580 -1.406040 47 1 0 7.280437 -0.384439 1.238742 48 1 0 5.271320 0.588709 -2.434069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970450 3.352058 6.051196 2.988020 0.000000 6 N 2.561594 5.333118 8.680152 3.081194 4.857629 7 N 5.886850 4.478115 6.308906 2.866075 1.348681 8 N 7.036567 4.487981 5.890033 4.818897 2.187143 9 N 9.348777 12.825661 15.730302 9.491532 11.204190 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567244 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955741 4.168068 6.375928 2.801966 5.006602 15 C 1.746457 4.157709 7.814462 2.987083 4.300978 16 C 5.213296 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246549 9.936691 4.327769 5.673031 19 C 6.521844 2.337722 2.341901 4.861447 4.316158 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810725 3.370377 5.781556 4.225919 1.342661 22 C 1.716613 5.994379 10.117541 5.053994 5.814342 23 C 7.468289 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625233 11.091285 5.126794 6.668625 25 C 7.005986 4.983855 6.182752 4.081638 2.085677 26 C 4.704224 8.717188 12.396078 6.497956 7.813937 27 C 4.970672 8.035788 11.017149 4.839323 6.748353 28 C 6.078994 9.989676 13.496754 7.423085 8.851891 29 C 6.288891 9.399211 12.237385 6.018552 7.924063 30 C 6.759239 10.295628 13.424637 7.217022 8.900579 31 C 8.193568 11.693786 14.689939 8.454180 10.159419 32 H 2.793052 2.401400 6.053977 3.302403 4.046907 33 H 3.272989 3.866166 7.412156 2.532083 2.078995 34 H 3.201767 2.278625 6.433686 3.348216 2.061011 35 H 4.394177 4.992190 6.928190 2.493344 5.182821 36 H 4.823986 3.995740 5.445687 3.096336 5.134607 37 H 3.898091 4.705829 7.069244 3.826667 5.915918 38 H 5.159408 4.537555 6.335161 0.973319 2.545547 39 H 6.413114 4.488339 4.495939 2.344114 3.920994 40 H 6.937536 2.580947 2.606813 5.831341 4.982275 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662990 2.947746 5.835434 4.871909 2.129291 43 H 2.453563 6.799092 11.075768 6.086030 6.610886 44 H 7.964202 5.983757 6.602396 4.685630 3.126261 45 H 4.431681 8.693543 12.633896 6.992579 8.051792 46 H 4.896167 7.407451 10.088233 3.904035 6.071474 47 H 6.783164 10.854186 14.494491 8.465393 9.768442 48 H 7.114331 9.875748 12.356791 6.181907 8.235072 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032609 2.254814 0.000000 9 N 7.611742 10.911918 12.996072 0.000000 10 C 3.206487 2.970238 4.412252 10.354788 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569773 2.425880 3.601389 10.417808 1.547634 13 C 4.644312 3.297050 4.152891 11.783487 1.531778 14 C 2.988670 5.398571 6.898119 10.051466 2.545149 15 C 1.294750 4.942932 6.468697 8.866098 2.533102 16 C 5.509377 4.078721 4.235929 12.894631 2.562437 17 C 5.449873 3.632753 4.539853 12.152325 2.550115 18 C 1.380113 6.082286 7.829523 6.863217 4.398396 19 C 6.835772 4.971776 4.698918 14.187451 3.855052 20 C 6.786995 4.601457 4.976310 13.505044 3.841220 21 C 6.082159 2.198691 1.321003 12.465558 3.526723 22 C 2.314747 6.482516 7.927566 7.765674 4.756227 23 C 7.360145 5.165639 5.030563 14.438597 4.321718 24 C 2.458449 6.848648 8.758789 5.388414 5.515467 25 C 6.518703 1.322225 1.354964 12.060139 4.072523 26 C 3.738026 8.048918 9.870754 4.831504 6.806508 27 C 2.836378 6.658942 8.752497 4.834542 5.568428 28 C 4.875072 8.933326 10.844035 3.508624 7.908357 29 C 4.220650 7.700036 9.833843 3.510803 6.867610 30 C 5.067735 8.777225 10.827062 2.596135 7.934671 31 C 6.472091 9.932716 12.007803 1.157675 9.263662 32 H 3.327948 4.937273 5.916316 10.937768 2.141638 33 H 3.006859 2.718381 4.206236 9.438062 2.157383 34 H 3.968784 3.301610 3.915499 11.020860 2.200229 35 H 2.738795 5.326828 7.091066 9.249817 2.805836 36 H 4.026969 5.484567 6.791599 11.007368 2.764861 37 H 3.217816 6.406403 7.851376 10.085441 3.493748 38 H 3.786504 2.055906 4.156777 9.704291 1.936180 39 H 5.210824 3.594017 4.926227 11.438431 2.719753 40 H 7.578241 5.772069 5.174911 15.036623 4.716179 41 H 7.525481 5.220673 5.626740 13.909464 4.717079 42 H 6.379052 3.225955 2.153001 13.021772 3.915763 43 H 3.357013 7.311796 8.652283 7.729786 5.766777 44 H 7.255081 2.101720 2.149503 12.309374 4.911043 45 H 4.091182 8.448513 10.111706 5.636387 7.096117 46 H 2.459713 5.889090 8.046450 5.656262 4.778712 47 H 5.841219 9.893375 11.741431 3.485128 8.892293 48 H 4.856237 7.842357 10.040245 3.488463 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862194 4.489374 17 C 3.541658 3.664612 1.395375 3.579299 4.885262 18 C 3.669507 4.401294 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716280 4.820085 2.436296 4.643591 6.140055 21 C 4.798661 2.529243 3.432124 6.006219 5.384727 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789943 5.175278 6.508503 24 C 4.935917 5.541428 7.011359 5.306238 3.583362 25 C 5.598206 3.471736 4.012756 6.513959 6.175296 26 C 6.157352 6.691149 8.309987 6.564076 4.720330 27 C 5.214330 5.781980 7.010289 5.352236 4.120680 28 C 7.350062 7.825159 9.412481 7.635532 5.970014 29 C 6.577108 7.061063 8.283003 6.617971 5.506419 30 C 7.530211 7.986247 9.400736 7.658887 6.298234 31 C 8.913864 9.322458 10.708514 8.970378 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178202 2.633799 34 H 2.720570 1.090066 2.898678 4.204958 3.016090 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695898 3.756334 3.746038 39 H 3.721826 3.918864 2.131423 3.557608 4.902523 40 H 5.163578 5.044022 3.425809 5.672595 6.474500 41 H 5.596007 5.740926 3.423491 5.335050 6.995181 42 H 4.941357 2.862581 3.749761 6.234465 5.516274 43 H 4.949678 5.347207 7.150617 5.826813 3.494812 44 H 6.458220 4.454669 4.800700 7.240618 7.035141 45 H 6.334900 6.869281 8.579235 6.860159 4.840883 46 H 4.563473 5.166524 6.154553 4.605442 3.714914 47 H 8.289811 8.737313 10.402403 8.606085 6.867349 48 H 7.047256 7.494778 8.532624 6.957086 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394976 4.195765 6.844020 4.125533 4.816351 22 C 6.639131 7.242886 1.368139 7.993691 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743037 1.474997 9.247837 9.114464 25 C 4.527845 4.169421 7.365610 5.127906 4.803189 26 C 9.115107 9.104217 2.508727 10.477580 10.471187 27 C 8.082058 7.508627 2.482249 9.381052 8.882708 28 C 10.308600 10.096284 3.779179 11.663063 11.475353 29 C 9.404228 8.678854 3.761690 10.685206 10.040846 30 C 10.438476 9.906802 4.267106 11.757771 11.281192 31 C 11.791809 11.131909 5.705548 13.095932 12.495375 32 H 2.764045 3.830455 4.316203 3.979249 4.793521 33 H 4.121998 4.472102 3.631369 5.449171 5.724150 34 H 2.942713 4.213790 4.647520 4.232422 5.214408 35 H 4.574243 3.785102 4.058065 5.594653 4.950634 36 H 3.412983 2.945405 5.332020 4.188504 3.798599 37 H 4.592680 4.580770 4.295308 5.549308 5.534438 38 H 3.968443 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325105 4.699118 7.065762 3.989994 5.210863 43 H 7.553110 8.277427 2.212197 8.898657 9.537212 44 H 5.402699 4.690331 8.109735 5.874972 5.208100 45 H 9.240999 9.497507 2.735849 10.605857 10.838472 46 H 7.309110 6.540175 2.667728 8.563902 7.903990 47 H 11.246872 11.131131 4.656919 12.609902 12.508633 48 H 9.742282 8.761507 4.632127 10.968199 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762548 8.816468 0.000000 24 C 7.899841 2.538232 9.763688 0.000000 25 C 2.088677 7.687369 5.226505 8.133894 0.000000 26 C 8.985688 3.027860 11.067651 1.400670 9.300684 27 C 8.054641 3.765415 9.706147 1.400365 7.938765 28 C 10.055016 4.409331 12.168894 2.421337 10.166369 29 C 9.230052 4.947539 10.940316 2.420662 8.932961 30 C 10.165353 5.206675 12.111587 2.792281 9.999233 31 C 11.424082 6.621081 13.388477 4.230741 11.113281 32 H 4.774789 4.233518 4.826066 5.696569 5.926730 33 H 3.249326 3.803001 6.104449 4.653470 3.886817 34 H 2.645640 4.415172 5.193468 5.933277 4.133565 35 H 6.317832 4.859050 5.719943 4.845699 6.504870 36 H 5.992175 5.799845 4.319988 6.366726 6.458012 37 H 6.879285 4.684980 5.937878 5.333980 7.534755 38 H 3.772076 5.613350 5.072849 5.600866 3.255331 39 H 4.693301 7.213743 3.374146 7.351670 4.260215 40 H 4.572989 8.508073 2.162196 9.974881 5.821330 41 H 5.656979 9.384787 2.140186 9.782839 5.324191 42 H 1.081181 6.834394 4.883692 8.236849 3.149607 43 H 7.532321 1.079745 9.785385 2.942396 8.471183 44 H 3.132568 8.540003 5.760994 8.749203 1.080316 45 H 9.138104 2.733508 11.313527 2.160887 9.675581 46 H 7.405591 4.024595 8.792395 2.144887 7.173934 47 H 10.932645 5.075904 13.164975 3.406416 11.105779 48 H 9.555015 5.889515 11.091886 3.405840 9.031027 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388892 33 H 5.760536 4.917480 6.853083 6.159308 7.024217 34 H 6.967832 6.392511 8.195933 7.711687 8.523429 35 H 6.165443 4.640011 7.103107 5.822123 6.956036 36 H 7.644285 6.331739 8.697804 7.564939 8.663203 37 H 6.465386 5.532851 7.557295 6.772886 7.691347 38 H 6.941306 5.232794 7.797623 6.318447 7.526719 39 H 8.742540 6.938321 9.626660 8.016565 9.304290 40 H 11.146378 10.215082 12.380328 11.546065 12.563440 41 H 11.163748 9.421692 12.094712 10.501223 11.793721 42 H 9.252973 8.554408 10.402817 9.785263 10.644401 43 H 2.922139 4.302868 4.253104 5.302100 5.281337 44 H 9.922101 8.409874 10.686325 9.294040 10.398771 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348090 3.339765 0.000000 34 H 9.900873 2.572272 1.783362 0.000000 35 H 8.204480 3.061781 4.242455 4.689392 0.000000 36 H 9.946367 2.508470 4.738243 4.531343 1.778360 37 H 9.003856 2.491294 4.902254 4.834513 1.775070 38 H 8.704710 4.038027 2.551193 3.500765 3.436630 39 H 10.460691 4.280406 4.511958 4.671557 3.440657 40 H 13.928094 4.518465 6.127564 4.698526 6.484038 41 H 12.944109 5.765788 6.580099 6.222925 5.499931 42 H 11.950338 4.682620 3.642106 2.538436 6.704342 43 H 6.624270 5.171126 4.619712 5.177143 5.921568 44 H 11.423821 6.866486 4.775615 5.185165 7.119677 45 H 4.588547 6.831630 5.976331 6.978645 6.622329 46 H 4.604824 5.577365 4.406122 5.887851 3.796916 47 H 2.671639 8.955064 7.753274 9.039978 8.118703 48 H 2.672689 8.057871 6.640637 8.249653 6.050687 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058459 4.609625 2.411440 0.000000 40 H 5.016279 6.225303 5.995520 4.955059 0.000000 41 H 4.446382 6.218227 4.747152 2.505785 4.295409 42 H 6.217110 6.996838 4.581954 5.353541 4.200165 43 H 6.845620 5.663562 6.590818 8.268686 9.346253 44 H 7.142186 8.295280 3.774002 4.624583 6.596623 45 H 7.947808 6.665726 7.467759 9.247818 11.186736 46 H 5.509373 4.938270 4.305978 5.913610 9.449612 47 H 9.680475 8.464435 8.834273 10.687378 13.290132 48 H 7.817143 7.195415 6.406395 7.993926 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426378 7.483054 0.000000 44 H 5.531124 4.165460 9.326993 0.000000 45 H 11.601974 9.282939 2.275950 10.376308 0.000000 46 H 8.397912 7.972763 4.767862 7.614279 4.292868 47 H 13.148665 11.233756 4.712732 11.635787 2.464321 48 H 10.445789 10.201576 6.321612 9.276760 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185443853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3624 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1618 868. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000003028 -0.000001652 2 9 0.000000035 -0.000002295 -0.000000969 3 9 0.000000162 0.000001181 -0.000001128 4 8 0.000000009 0.000001364 0.000000502 5 7 -0.000000052 -0.000001004 0.000002506 6 7 -0.000000050 -0.000000257 -0.000001090 7 7 -0.000000251 0.000000275 0.000003149 8 7 -0.000000211 -0.000001290 0.000004118 9 7 -0.000000001 0.000002596 0.000001222 10 6 0.000000048 0.000000001 -0.000000209 11 6 0.000000166 -0.000000437 -0.000001697 12 6 -0.000000140 -0.000001401 0.000001055 13 6 0.000000125 0.000000364 -0.000000317 14 6 0.000000228 0.000001045 -0.000002782 15 6 0.000000088 -0.000000959 -0.000001524 16 6 -0.000000051 -0.000000899 -0.000000817 17 6 -0.000000007 0.000001837 -0.000000273 18 6 0.000000064 -0.000001094 -0.000000996 19 6 0.000000070 -0.000000587 -0.000001087 20 6 0.000000051 0.000002110 -0.000000459 21 6 -0.000000401 -0.000001791 0.000002979 22 6 -0.000000037 -0.000002577 -0.000001179 23 6 0.000000023 0.000000893 -0.000000966 24 6 0.000000042 -0.000000303 -0.000000486 25 6 -0.000000269 0.000000119 0.000004223 26 6 0.000000002 -0.000001099 -0.000000543 27 6 0.000000039 0.000001274 0.000000082 28 6 0.000000109 -0.000000275 -0.000000301 29 6 0.000000104 0.000002042 0.000000529 30 6 0.000000031 0.000001198 0.000000429 31 6 -0.000000205 0.000001973 0.000000982 32 1 0.000000100 -0.000001362 -0.000002230 33 1 -0.000000107 -0.000001319 0.000001405 34 1 -0.000000064 -0.000002446 0.000000583 35 1 0.000000155 0.000001899 -0.000002279 36 1 0.000000186 0.000001438 -0.000003007 37 1 0.000000254 0.000000662 -0.000003918 38 1 -0.000000075 0.000001467 0.000001533 39 1 0.000000032 0.000002750 0.000000057 40 1 0.000000059 -0.000001553 -0.000001434 41 1 0.000000090 0.000003283 -0.000000343 42 1 -0.000000144 -0.000003010 0.000002390 43 1 0.000000039 -0.000003560 -0.000001107 44 1 -0.000000294 0.000000951 0.000005150 45 1 0.000000011 -0.000002276 -0.000000986 46 1 -0.000000002 0.000001857 0.000000135 47 1 -0.000000037 -0.000000948 -0.000000210 48 1 -0.000000006 0.000003194 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005150 RMS 0.000001474 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 0.000000044 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.82D-11 DEPred=-4.82D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.63306588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51828 0.48172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.154077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571582 2.611210 2 9 0 -3.549521 -0.897126 1.751077 3 9 0 -6.947295 -0.978522 -1.464771 4 8 0 -0.786412 0.288437 -1.238369 5 7 0 -2.180520 2.002255 0.773486 6 7 0 1.563255 -1.046936 0.241364 7 7 0 -1.974244 2.736711 -0.338703 8 7 0 -3.798861 3.473459 0.762278 9 7 0 8.678225 0.816129 -1.719454 10 6 0 -1.504054 -0.188474 -0.127712 11 6 0 -0.870762 -1.550159 0.279574 12 6 0 -1.369831 0.828200 1.031395 13 6 0 -2.977508 -0.400398 -0.488773 14 6 0 -0.778385 -2.495462 -0.920804 15 6 0 0.492170 -1.365276 0.895438 16 6 0 -3.933657 -0.749684 0.462335 17 6 0 -3.426577 -0.254424 -1.801822 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949376 0.170838 20 6 0 -4.760809 -0.446788 -2.148056 21 6 0 -3.278467 2.444676 1.407139 22 6 0 2.403257 -1.186820 2.393777 23 6 0 -5.659420 -0.790778 -1.151146 24 6 0 3.963368 -0.574836 0.487433 25 6 0 -2.968128 3.607887 -0.299672 26 6 0 5.148913 -0.668131 1.227470 27 6 0 4.018641 -0.123136 -0.836929 28 6 0 6.363538 -0.309317 0.665087 29 6 0 5.229489 0.236614 -1.409431 30 6 0 6.405821 0.145866 -0.657926 31 6 0 7.664671 0.517231 -1.246614 32 1 0 -1.528610 -1.982817 1.041195 33 1 0 -0.322140 1.130788 1.103923 34 1 0 -1.694217 0.405376 1.982308 35 1 0 -0.109017 -2.071960 -1.670135 36 1 0 -1.764320 -2.646629 -1.366338 37 1 0 -0.385594 -3.463921 -0.603916 38 1 0 -1.010274 1.228972 -1.350749 39 1 0 -2.700463 0.008092 -2.562260 40 1 0 -5.980414 -1.215602 0.944463 41 1 0 -5.107680 -0.334445 -3.168010 42 1 0 -3.645425 1.993849 2.318758 43 1 0 3.080918 -1.154959 3.233782 44 1 0 -3.090142 4.364764 -1.060811 45 1 0 5.128709 -1.036394 2.247654 46 1 0 3.098646 -0.057578 -1.406040 47 1 0 7.280438 -0.384444 1.238743 48 1 0 5.271324 0.588709 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970447 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333119 8.680152 3.081196 4.857631 7 N 5.886849 4.478107 6.308900 2.866075 1.348681 8 N 7.036563 4.487973 5.890035 4.818900 2.187143 9 N 9.348777 12.825662 15.730306 9.491536 11.204195 10 C 3.804041 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567242 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168072 6.375928 2.801965 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300978 16 C 5.213294 1.352832 3.584427 3.724948 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246549 9.936691 4.327771 5.673032 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107707 2.351667 4.142936 4.603381 21 C 5.810720 3.370372 5.781561 4.225922 1.342661 22 C 1.716613 5.994377 10.117540 5.053994 5.814340 23 C 7.468286 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091286 5.126797 6.668627 25 C 7.005985 4.983847 6.182747 4.081640 2.085677 26 C 4.704224 8.717188 12.396078 6.497959 7.813940 27 C 4.970673 8.035789 11.017151 4.839326 6.748357 28 C 6.078994 9.989676 13.496755 7.423088 8.851894 29 C 6.288891 9.399212 12.237388 6.018556 7.924067 30 C 6.759239 10.295628 13.424640 7.217026 8.900583 31 C 8.193568 11.693787 14.689942 8.454183 10.159423 32 H 2.793053 2.401403 6.053975 3.302403 4.046907 33 H 3.272989 3.866165 7.412156 2.532081 2.078995 34 H 3.201761 2.278625 6.433689 3.348215 2.061011 35 H 4.394178 4.992193 6.928191 2.493343 5.182821 36 H 4.823986 3.995745 5.445686 3.096335 5.134607 37 H 3.898092 4.705833 7.069243 3.826667 5.915918 38 H 5.159408 4.537554 6.335159 0.973319 2.545549 39 H 6.413112 4.488339 4.495939 2.344114 3.920999 40 H 6.937534 2.580948 2.606813 5.831341 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437263 42 H 5.662981 2.947744 5.835446 4.871913 2.129291 43 H 2.453563 6.799090 11.075766 6.086031 6.610884 44 H 7.964201 5.983747 6.602387 4.685631 3.126261 45 H 4.431680 8.693541 12.633895 6.992581 8.051794 46 H 4.896167 7.407452 10.088236 3.904038 6.071477 47 H 6.783163 10.854186 14.494492 8.465396 9.768445 48 H 7.114332 9.875750 12.356795 6.181911 8.235076 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911930 12.996080 0.000000 10 C 3.206488 2.970236 4.412253 10.354790 0.000000 11 C 2.485787 4.469585 5.834681 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417810 1.547634 13 C 4.644313 3.297045 4.152892 11.783490 1.531777 14 C 2.988669 5.398569 6.898120 10.051465 2.545149 15 C 1.294750 4.942934 6.468696 8.866098 2.533102 16 C 5.509377 4.078714 4.235926 12.894633 2.562437 17 C 5.449873 3.632750 4.539858 12.152329 2.550115 18 C 1.380113 6.082291 7.829524 6.863217 4.398396 19 C 6.835772 4.971768 4.698915 14.187454 3.855052 20 C 6.786995 4.601453 4.976316 13.505048 3.841220 21 C 6.082159 2.198692 1.321003 12.465562 3.526725 22 C 2.314747 6.482519 7.927563 7.765674 4.756226 23 C 7.360145 5.165632 5.030565 14.438601 4.321718 24 C 2.458449 6.848655 8.758792 5.388414 5.515468 25 C 6.518707 1.322225 1.354964 12.060151 4.072523 26 C 3.738026 8.048926 9.870757 4.831504 6.806509 27 C 2.836378 6.658950 8.752502 4.834542 5.568430 28 C 4.875072 8.933335 10.844039 3.508624 7.908358 29 C 4.220651 7.700046 9.833849 3.510803 6.867613 30 C 5.067735 8.777236 10.827068 2.596135 7.934673 31 C 6.472091 9.932727 12.007810 1.157675 9.263664 32 H 3.327948 4.937271 5.916315 10.937768 2.141638 33 H 3.006859 2.718383 4.206236 9.438063 2.157383 34 H 3.968781 3.301610 3.915499 11.020859 2.200229 35 H 2.738795 5.326828 7.091068 9.249817 2.805836 36 H 4.026969 5.484564 6.791600 11.007367 2.764861 37 H 3.217814 6.406402 7.851377 10.085439 3.493748 38 H 3.786507 2.055906 4.156780 9.704298 1.936180 39 H 5.210824 3.594017 4.926236 11.438435 2.719753 40 H 7.578241 5.772061 5.174906 15.036625 4.716179 41 H 7.525480 5.220670 5.626749 13.909469 4.717079 42 H 6.379051 3.225955 2.153002 13.021771 3.915765 43 H 3.357013 7.311799 8.652280 7.729785 5.766777 44 H 7.255086 2.101720 2.149503 12.309391 4.911041 45 H 4.091182 8.448520 10.111707 5.636386 7.096117 46 H 2.459714 5.889097 8.046454 5.656262 4.778713 47 H 5.841219 9.893385 11.741435 3.485127 8.892295 48 H 4.856237 7.842366 10.040252 3.488463 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885262 18 C 3.669507 4.401293 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875424 5.823865 20 C 4.716279 4.820087 2.436296 4.643589 6.140054 21 C 4.798661 2.529243 3.432128 6.006221 5.384726 22 C 3.914215 4.489163 6.154688 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175278 6.508502 24 C 4.935917 5.541428 7.011360 5.306238 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175297 26 C 6.157352 6.691150 8.309988 6.564076 4.720330 27 C 5.214330 5.781981 7.010291 5.352236 4.120680 28 C 7.350062 7.825160 9.412482 7.635531 5.970014 29 C 6.577109 7.061064 8.283006 6.617971 5.506420 30 C 7.530211 7.986248 9.400738 7.658886 6.298235 31 C 8.913864 9.322460 10.708517 8.970377 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633799 34 H 2.720570 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159187 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695896 3.756333 3.746040 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163578 5.044022 3.425809 5.672598 6.474500 41 H 5.596004 5.740928 3.423491 5.335047 6.995180 42 H 4.941358 2.862580 3.749768 6.234468 5.516271 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458219 4.454669 4.800696 7.240616 7.035142 45 H 6.334899 6.869281 8.579235 6.860158 4.840883 46 H 4.563474 5.166525 6.154555 4.605443 3.714915 47 H 8.289811 8.737314 10.402405 8.606084 6.867348 48 H 7.047257 7.494780 8.532627 6.957087 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394976 4.195773 6.844019 4.125535 4.816359 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743038 1.474997 9.247838 9.114465 25 C 4.527838 4.169421 7.365614 5.127899 4.803188 26 C 9.115107 9.104219 2.508727 10.477580 10.471188 27 C 8.082060 7.508630 2.482250 9.381054 8.882711 28 C 10.308601 10.096286 3.779179 11.663063 11.475355 29 C 9.404230 8.678857 3.761690 10.685208 10.040850 30 C 10.438477 9.906805 4.267106 11.757773 11.281195 31 C 11.791810 11.131913 5.705548 13.095935 12.495379 32 H 2.764046 3.830453 4.316203 3.979249 4.793519 33 H 4.121998 4.472102 3.631370 5.449171 5.724151 34 H 2.942715 4.213793 4.647516 4.232425 5.214411 35 H 4.574245 3.785100 4.058065 5.594655 4.950633 36 H 3.412986 2.945402 5.332020 4.188507 3.798596 37 H 4.592682 4.580767 4.295307 5.549310 5.534435 38 H 3.968441 2.870966 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325110 4.699128 7.065757 3.990002 5.210875 43 H 7.553108 8.277425 2.212197 8.898655 9.537211 44 H 5.402691 4.690328 8.109741 5.874962 5.208096 45 H 9.240998 9.497508 2.735849 10.605856 10.838472 46 H 7.309112 6.540178 2.667728 8.563905 7.903993 47 H 11.246873 11.131132 4.656919 12.609902 12.508634 48 H 9.742285 8.761511 4.632128 10.968202 10.089487 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762554 8.816467 0.000000 24 C 7.899841 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226500 8.133901 0.000000 26 C 8.985688 3.027860 11.067652 1.400670 9.300691 27 C 8.054643 3.765415 9.706149 1.400365 7.938773 28 C 10.055017 4.409331 12.168895 2.421337 10.166378 29 C 9.230055 4.947539 10.940318 2.420662 8.932971 30 C 10.165355 5.206674 12.111589 2.792281 9.999243 31 C 11.424084 6.621080 13.388480 4.230741 11.113293 32 H 4.774789 4.233518 4.826065 5.696569 5.926728 33 H 3.249325 3.803001 6.104450 4.653471 3.886818 34 H 2.645640 4.415166 5.193471 5.933274 4.133565 35 H 6.317834 4.859051 5.719943 4.845699 6.504871 36 H 5.992178 5.799845 4.319987 6.366726 6.458010 37 H 6.879286 4.684981 5.937878 5.333979 7.534754 38 H 3.772079 5.613352 5.072848 5.600871 3.255333 39 H 4.693310 7.213743 3.374146 7.351672 4.260219 40 H 4.572988 8.508072 2.162195 9.974881 5.821321 41 H 5.656989 9.384785 2.140186 9.782840 5.324192 42 H 1.081181 6.834386 4.883703 8.236845 3.149607 43 H 7.532315 1.079745 9.785383 2.942396 8.471184 44 H 3.132568 8.540006 5.760986 8.749212 1.080316 45 H 9.138102 2.733508 11.313527 2.160887 9.675587 46 H 7.405593 4.024595 8.792398 2.144887 7.173941 47 H 10.932646 5.075904 13.164976 3.406416 11.105788 48 H 9.555019 5.889515 11.091890 3.405840 9.031038 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144734 8.076389 7.523520 8.388892 33 H 5.760537 4.917479 6.853084 6.159308 7.024218 34 H 6.967829 6.392509 8.195930 7.711685 8.523427 35 H 6.165442 4.640011 7.103107 5.822123 6.956035 36 H 7.644284 6.331739 8.697803 7.564939 8.663202 37 H 6.465384 5.532850 7.557293 6.772885 7.691346 38 H 6.941311 5.232800 7.797630 6.318454 7.526725 39 H 8.742542 6.938324 9.626662 8.016569 9.304294 40 H 11.146378 10.215084 12.380329 11.546067 12.563441 41 H 11.163749 9.421694 12.094714 10.501227 11.793724 42 H 9.252968 8.554407 10.402813 9.785262 10.644399 43 H 2.922139 4.302868 4.253104 5.302099 5.281336 44 H 9.922111 8.409885 10.686338 9.294053 10.398785 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348091 3.339767 0.000000 34 H 9.900871 2.572272 1.783362 0.000000 35 H 8.204480 3.061781 4.242453 4.689391 0.000000 36 H 9.946366 2.508470 4.738243 4.531344 1.778360 37 H 9.003854 2.491294 4.902254 4.834513 1.775070 38 H 8.704717 4.038027 2.551193 3.500766 3.436629 39 H 10.460695 4.280403 4.511958 4.671559 3.440654 40 H 13.928096 4.518465 6.127564 4.698529 6.484040 41 H 12.944113 5.765785 6.580100 6.222928 5.499929 42 H 11.950336 4.682621 3.642104 2.538436 6.704345 43 H 6.624270 5.171126 4.619712 5.177137 5.921569 44 H 11.423836 6.866484 4.775617 5.185165 7.119677 45 H 4.588547 6.831629 5.976332 6.978641 6.622329 46 H 4.604824 5.577365 4.406121 5.887849 3.796917 47 H 2.671638 8.955063 7.753276 9.039975 8.118702 48 H 2.672689 8.057872 6.640637 8.249651 6.050687 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058453 4.609621 2.411440 0.000000 40 H 5.016282 6.225305 5.995518 4.955059 0.000000 41 H 4.446377 6.218223 4.747151 2.505785 4.295408 42 H 6.217115 6.996840 4.581958 5.353552 4.200171 43 H 6.845620 5.663563 6.590820 8.268686 9.346251 44 H 7.142183 8.295278 3.774004 4.624585 6.596611 45 H 7.947807 6.665724 7.467764 9.247819 11.186735 46 H 5.509373 4.938269 4.305983 5.913613 9.449614 47 H 9.680474 8.464433 8.834279 10.687380 13.290132 48 H 7.817144 7.195414 6.406402 7.993931 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137081 0.000000 43 H 10.426377 7.483044 0.000000 44 H 5.531122 4.165461 9.326996 0.000000 45 H 11.601974 9.282933 2.275951 10.376317 0.000000 46 H 8.397915 7.972763 4.767862 7.614288 4.292868 47 H 13.148667 11.233752 4.712732 11.635801 2.464321 48 H 10.445794 10.201576 6.321611 9.276774 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185380049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2041 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2828 2480. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000098 -0.000003034 -0.000001687 2 9 0.000000034 -0.000002344 -0.000000964 3 9 0.000000134 0.000001190 -0.000001139 4 8 0.000000006 0.000001336 0.000000466 5 7 -0.000000121 -0.000001104 0.000002515 6 7 0.000000039 -0.000000192 -0.000001129 7 7 -0.000000104 0.000000399 0.000003216 8 7 -0.000000232 -0.000001333 0.000004083 9 7 -0.000000008 0.000002671 0.000001219 10 6 0.000000027 0.000000014 -0.000000198 11 6 0.000000130 -0.000000420 -0.000001699 12 6 -0.000000095 -0.000001390 0.000001036 13 6 0.000000102 0.000000347 -0.000000350 14 6 0.000000208 0.000001017 -0.000002787 15 6 0.000000022 -0.000001009 -0.000001446 16 6 -0.000000031 -0.000000870 -0.000000826 17 6 -0.000000003 0.000001833 -0.000000287 18 6 0.000000083 -0.000001079 -0.000000905 19 6 0.000000063 -0.000000616 -0.000001087 20 6 0.000000054 0.000002141 -0.000000462 21 6 -0.000000474 -0.000001809 0.000002880 22 6 -0.000000019 -0.000002624 -0.000001198 23 6 0.000000046 0.000000902 -0.000000938 24 6 0.000000008 -0.000000296 -0.000000485 25 6 -0.000000267 0.000000131 0.000004286 26 6 0.000000054 -0.000001094 -0.000000528 27 6 0.000000061 0.000001271 0.000000030 28 6 0.000000076 -0.000000237 -0.000000351 29 6 0.000000192 0.000002018 0.000000585 30 6 0.000000092 0.000001256 0.000000381 31 6 -0.000000341 0.000001840 0.000001031 32 1 0.000000107 -0.000001353 -0.000002212 33 1 -0.000000093 -0.000001329 0.000001426 34 1 -0.000000083 -0.000002452 0.000000585 35 1 0.000000167 0.000001908 -0.000002287 36 1 0.000000204 0.000001443 -0.000002996 37 1 0.000000254 0.000000654 -0.000003912 38 1 -0.000000074 0.000001491 0.000001543 39 1 0.000000043 0.000002776 0.000000076 40 1 0.000000063 -0.000001563 -0.000001420 41 1 0.000000084 0.000003303 -0.000000346 42 1 -0.000000177 -0.000003022 0.000002355 43 1 0.000000022 -0.000003561 -0.000001149 44 1 -0.000000277 0.000000979 0.000005162 45 1 0.000000011 -0.000002273 -0.000000981 46 1 -0.000000005 0.000001841 0.000000121 47 1 -0.000000054 -0.000000938 -0.000000190 48 1 -0.000000030 0.000003184 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000054 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -5.09D-11 DEPred=-3.15D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.60234563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20615 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 -0.00000 -0.00000 3.12557 D5 -2.88203 -0.00000 0.00000 0.00001 0.00001 -2.88202 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80307 D7 1.32071 -0.00000 0.00000 0.00001 0.00001 1.32072 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 0.00000 -0.00002 -0.00002 -1.02211 D11 1.05277 -0.00000 0.00000 -0.00002 -0.00002 1.05276 D12 3.12416 -0.00000 0.00000 -0.00002 -0.00002 3.12414 D13 1.96263 -0.00000 0.00000 -0.00003 -0.00003 1.96260 D14 -2.24569 -0.00000 0.00000 -0.00003 -0.00003 -2.24572 D15 -0.17430 -0.00000 0.00000 -0.00003 -0.00003 -0.17433 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01888 0.00000 0.00000 0.00001 0.00001 -3.01887 D19 0.12804 -0.00000 0.00000 0.00001 0.00001 0.12805 D20 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 -0.00000 0.00000 -0.00001 -0.00001 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 -0.00000 0.00000 -0.00001 -0.00001 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00001 -0.00001 -2.97549 D34 -0.82685 -0.00000 0.00000 -0.00001 -0.00001 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00001 -0.00001 1.22359 D36 1.18434 0.00000 0.00000 -0.00001 -0.00001 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00001 -0.00001 -2.95023 D38 -0.89977 0.00000 0.00000 -0.00001 -0.00001 -0.89978 D39 1.29236 -0.00000 0.00000 -0.00001 -0.00001 1.29235 D40 -0.78820 -0.00000 0.00000 -0.00001 -0.00001 -0.78821 D41 -2.89798 -0.00000 0.00000 -0.00001 -0.00001 -2.89798 D42 -2.94351 -0.00000 0.00000 -0.00001 -0.00001 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00001 -0.00001 1.25911 D44 -0.85066 -0.00000 0.00000 -0.00001 -0.00001 -0.85066 D45 -0.83203 -0.00000 0.00000 -0.00001 -0.00001 -0.83204 D46 -2.91260 -0.00000 0.00000 -0.00001 -0.00001 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00001 -0.00001 1.26081 D48 -3.03555 -0.00000 0.00000 -0.00001 -0.00001 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00001 -0.00001 0.10955 D50 1.19039 -0.00000 0.00000 -0.00001 -0.00001 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00001 -0.00001 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00001 -0.00001 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00001 -0.00001 2.21682 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86273 0.00000 0.00000 0.00000 0.00000 1.86273 D64 -1.27691 0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26088 0.00000 0.00000 0.00000 0.00000 -2.26087 D66 0.88267 -0.00000 0.00000 -0.00000 -0.00000 0.88267 D67 -0.17236 -0.00000 0.00000 0.00000 0.00000 -0.17236 D68 2.97119 -0.00000 0.00000 -0.00000 -0.00000 2.97119 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00684 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95277 0.00000 0.00000 0.00003 0.00003 -2.95274 D90 0.18919 0.00000 0.00000 0.00003 0.00003 0.18922 D91 0.19859 0.00000 0.00000 0.00003 0.00003 0.19863 D92 -2.94264 0.00000 0.00000 0.00003 0.00003 -2.94261 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.652818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744519 -1.571571 2.611225 2 9 0 -3.549528 -0.897143 1.751076 3 9 0 -6.947287 -0.978518 -1.464788 4 8 0 -0.786404 0.288434 -1.238352 5 7 0 -2.180522 2.002257 0.773487 6 7 0 1.563255 -1.046938 0.241373 7 7 0 -1.974217 2.736721 -0.338692 8 7 0 -3.798876 3.473446 0.762235 9 7 0 8.678214 0.816136 -1.719474 10 6 0 -1.504053 -0.188476 -0.127699 11 6 0 -0.870762 -1.550160 0.279593 12 6 0 -1.369839 0.828200 1.031407 13 6 0 -2.977505 -0.400399 -0.488768 14 6 0 -0.778388 -2.495469 -0.920780 15 6 0 0.492172 -1.365273 0.895452 16 6 0 -3.933658 -0.749693 0.462333 17 6 0 -3.426568 -0.254416 -1.801818 18 6 0 2.659913 -0.941224 1.072564 19 6 0 -5.271456 -0.949384 0.170829 20 6 0 -4.760799 -0.446778 -2.148059 21 6 0 -3.278494 2.444664 1.407106 22 6 0 2.403265 -1.186811 2.393784 23 6 0 -5.659413 -0.790776 -1.151155 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968110 3.607889 -0.299687 26 6 0 5.148921 -0.668162 1.227452 27 6 0 4.018631 -0.123105 -0.836920 28 6 0 6.363543 -0.309347 0.665064 29 6 0 5.229476 0.236646 -1.409427 30 6 0 6.405816 0.145867 -0.657938 31 6 0 7.664662 0.517233 -1.246631 32 1 0 -1.528609 -1.982813 1.041218 33 1 0 -0.322148 1.130786 1.103947 34 1 0 -1.694237 0.405379 1.982318 35 1 0 -0.109021 -2.071970 -1.670115 36 1 0 -1.764323 -2.646638 -1.366311 37 1 0 -0.385596 -3.463926 -0.603888 38 1 0 -1.010259 1.228971 -1.350731 39 1 0 -2.700451 0.008106 -2.562251 40 1 0 -5.980417 -1.215616 0.944449 41 1 0 -5.107666 -0.334427 -3.168013 42 1 0 -3.645477 1.993828 2.318710 43 1 0 3.080929 -1.154942 3.233786 44 1 0 -3.090105 4.364770 -1.060824 45 1 0 5.128724 -1.036452 2.247627 46 1 0 3.098630 -0.057525 -1.406019 47 1 0 7.280449 -0.384498 1.238708 48 1 0 5.271303 0.588765 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725220 4.679013 0.000000 4 O 4.541210 4.239944 6.293880 0.000000 5 N 4.970452 3.352071 6.051194 2.988018 0.000000 6 N 2.561594 5.333122 8.680150 3.081186 4.857634 7 N 5.886842 4.478136 6.308924 2.866077 1.348681 8 N 7.036576 4.487987 5.890001 4.818884 2.187143 9 N 9.348776 12.825666 15.730287 9.491520 11.204191 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125297 6.347739 2.385729 3.818254 12 C 3.567245 2.871546 6.372060 2.404901 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168055 6.375924 2.801969 5.006602 15 C 1.746457 4.157713 7.814465 2.987076 4.300980 16 C 5.213306 1.352832 3.584427 3.724949 3.277733 17 C 6.213519 3.612655 3.610177 2.753660 3.643817 18 C 2.536445 6.246558 9.936692 4.327759 5.673036 19 C 6.521856 2.337722 2.341901 4.861448 4.316162 20 C 7.363727 4.107707 2.351667 4.142936 4.603372 21 C 5.810738 3.370378 5.781521 4.225907 1.342661 22 C 1.716613 5.994391 10.117548 5.053983 5.814346 23 C 7.468299 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625241 11.091282 5.126783 6.668630 25 C 7.005985 4.983873 6.182753 4.081631 2.085677 26 C 4.704225 8.717203 12.396077 6.497950 7.813959 27 C 4.970671 8.035788 11.017137 4.839305 6.748338 28 C 6.078995 9.989690 13.496750 7.423077 8.851910 29 C 6.288889 9.399211 12.237371 6.018535 7.924050 30 C 6.759238 10.295634 13.424627 7.217010 8.900582 31 C 8.193567 11.693792 14.689926 8.454167 10.159421 32 H 2.793054 2.401394 6.053986 3.302404 4.046907 33 H 3.272980 3.866168 7.412154 2.532085 2.078995 34 H 3.201778 2.278627 6.433680 3.348216 2.061011 35 H 4.394178 4.992179 6.928180 2.493347 5.182821 36 H 4.823987 3.995721 5.445680 3.096344 5.134606 37 H 3.898091 4.705815 7.069243 3.826670 5.915918 38 H 5.159397 4.537561 6.335166 0.973319 2.545543 39 H 6.413115 4.488340 4.495939 2.344114 3.920984 40 H 6.937550 2.580948 2.606813 5.831342 4.982282 41 H 8.317342 5.190557 2.588443 4.773348 5.437250 42 H 5.663011 2.947733 5.835379 4.871895 2.129291 43 H 2.453564 6.799107 11.075777 6.086019 6.610888 44 H 7.964197 5.983777 6.602406 4.685624 3.126261 45 H 4.431682 8.693562 12.633900 6.992576 8.051827 46 H 4.896164 7.407443 10.088218 3.904010 6.071441 47 H 6.783165 10.854203 14.494489 8.465387 9.768470 48 H 7.114329 9.875744 12.356772 6.181887 8.235046 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611741 10.911897 12.996075 0.000000 10 C 3.206486 2.970244 4.412241 10.354784 0.000000 11 C 2.485786 4.469590 5.834673 10.038853 1.555997 12 C 3.569782 2.425880 3.601389 10.417815 1.547634 13 C 4.644310 3.297064 4.152871 11.783479 1.531777 14 C 2.988667 5.398578 6.898104 10.051465 2.545149 15 C 1.294750 4.942928 6.468698 8.866097 2.533102 16 C 5.509377 4.078741 4.235919 12.894628 2.562437 17 C 5.449868 3.632762 4.539817 12.152309 2.550115 18 C 1.380113 6.082276 7.829532 6.863216 4.398395 19 C 6.835772 4.971797 4.698902 14.187445 3.855052 20 C 6.786991 4.601469 4.976270 13.505025 3.841220 21 C 6.082167 2.198692 1.321003 12.465572 3.526712 22 C 2.314747 6.482505 7.927578 7.765673 4.756226 23 C 7.360142 5.165656 5.030532 14.438584 4.321718 24 C 2.458449 6.848636 8.758799 5.388413 5.515465 25 C 6.518698 1.322224 1.354964 12.060122 4.072521 26 C 3.738024 8.048921 9.870786 4.831503 6.806511 27 C 2.836380 6.658908 8.752480 4.834541 5.568420 28 C 4.875071 8.933325 10.844064 3.508623 7.908359 29 C 4.220652 7.700003 9.833827 3.510802 6.867603 30 C 5.067735 8.777208 10.827069 2.596134 7.934668 31 C 6.472090 9.932697 12.007808 1.157675 9.263659 32 H 3.327948 4.937278 5.916309 10.937768 2.141639 33 H 3.006869 2.718375 4.206241 9.438073 2.157383 34 H 3.968799 3.301610 3.915501 11.020877 2.200228 35 H 2.738793 5.326834 7.091051 9.249815 2.805835 36 H 4.026967 5.484579 6.791579 11.007366 2.764861 37 H 3.217813 6.406409 7.851364 10.085440 3.493748 38 H 3.786493 2.055906 4.156764 9.704273 1.936181 39 H 5.210818 3.594019 4.926188 11.438409 2.719753 40 H 7.578242 5.772092 5.174903 15.036620 4.716180 41 H 7.525475 5.220681 5.626694 13.909441 4.717079 42 H 6.379066 3.225955 2.153002 13.021799 3.915746 43 H 3.357013 7.311781 8.652298 7.729782 5.766776 44 H 7.255072 2.101720 2.149503 12.309344 4.911042 45 H 4.091177 8.448529 10.111756 5.636387 7.096123 46 H 2.459719 5.889039 8.046408 5.656261 4.778697 47 H 5.841216 9.893384 11.741474 3.485127 8.892298 48 H 4.856239 7.842310 10.040210 3.488462 7.199224 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520058 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862185 4.489377 17 C 3.541662 3.664609 1.395375 3.579303 4.885263 18 C 3.669506 4.401302 5.874583 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875413 5.823869 20 C 4.716284 4.820081 2.436296 4.643592 6.140057 21 C 4.798653 2.529242 3.432101 6.006205 5.384731 22 C 3.914215 4.489171 6.154691 4.777220 2.434979 23 C 5.055184 5.077904 2.789944 5.175274 6.508506 24 C 4.935917 5.541437 7.011356 5.306236 3.583362 25 C 5.598205 3.471735 4.012756 6.513955 6.175293 26 C 6.157349 6.691171 8.309988 6.564064 4.720329 27 C 5.214331 5.781975 7.010279 5.352245 4.120681 28 C 7.350059 7.825179 9.412480 7.635522 5.970013 29 C 6.577110 7.061060 8.282993 6.617979 5.506420 30 C 7.530210 7.986255 9.400730 7.658885 6.298234 31 C 8.913862 9.322466 10.708507 8.970376 7.718612 32 H 1.095456 2.815511 2.635183 2.162194 2.118055 33 H 2.857972 1.092922 3.454300 4.178205 2.633799 34 H 2.720572 1.090066 2.898675 4.204958 3.016102 35 H 2.157289 4.159191 3.523908 1.090369 2.728184 36 H 2.170188 4.240185 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225056 2.442232 2.695901 3.756338 3.746030 39 H 3.721832 3.918859 2.131424 3.557617 4.902522 40 H 5.163576 5.044023 3.425809 5.672584 6.474504 41 H 5.596012 5.740922 3.423491 5.335054 6.995182 42 H 4.941345 2.862580 3.749726 6.234443 5.516282 43 H 4.949678 5.347211 7.150620 5.826814 3.494812 44 H 6.458219 4.454669 4.800705 7.240617 7.035135 45 H 6.334894 6.869311 8.579240 6.860138 4.840880 46 H 4.563477 5.166505 6.154537 4.605464 3.714916 47 H 8.289808 8.737339 10.402405 8.606070 6.867347 48 H 7.047259 7.494767 8.532609 6.957101 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766021 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394959 4.195730 6.844037 4.125511 4.816312 22 C 6.639139 7.242886 1.368139 7.993700 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743029 1.474997 9.247838 9.114456 25 C 4.527855 4.169410 7.365605 5.127916 4.803180 26 C 9.115114 9.104212 2.508727 10.477586 10.471182 27 C 8.082053 7.508612 2.482249 9.381045 8.882693 28 C 10.308606 10.096276 3.779179 11.663066 11.475345 29 C 9.404221 8.678837 3.761689 10.685198 10.040829 30 C 10.438475 9.906789 4.267105 11.757768 11.281178 31 C 11.791806 11.131894 5.705547 13.095928 12.495358 32 H 2.764047 3.830465 4.316203 3.979254 4.793532 33 H 4.121999 4.472100 3.631377 5.449171 5.724148 34 H 2.942711 4.213785 4.647539 4.232419 5.214402 35 H 4.574233 3.785098 4.058062 5.594642 4.950629 36 H 3.412969 2.945412 5.332018 4.188490 3.798603 37 H 4.592672 4.580776 4.295305 5.549301 5.534442 38 H 3.968448 2.870970 4.904311 5.021770 4.184545 39 H 3.353083 1.083707 6.545732 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325070 4.699072 7.065788 3.989949 5.210809 43 H 7.553119 8.277426 2.212197 8.898668 9.537214 44 H 5.402715 4.690326 8.109724 5.874989 5.208099 45 H 9.241010 9.497505 2.735849 10.605867 10.838470 46 H 7.309098 6.540155 2.667727 8.563890 7.903972 47 H 11.246881 11.131125 4.656919 12.609908 12.508626 48 H 9.742272 8.761486 4.632127 10.968186 10.089461 21 22 23 24 25 21 C 0.000000 22 C 6.814949 0.000000 23 C 4.762515 8.816474 0.000000 24 C 7.899858 2.538231 9.763684 0.000000 25 C 2.088677 7.687366 5.226506 8.133888 0.000000 26 C 8.985727 3.027863 11.067651 1.400670 9.300697 27 C 8.054634 3.765412 9.706136 1.400365 7.938733 28 C 10.055052 4.409333 12.168891 2.421337 10.166377 29 C 9.230047 4.947536 10.940302 2.420661 8.932929 30 C 10.165369 5.206673 12.111578 2.792280 9.999221 31 C 11.424097 6.621079 13.388465 4.230740 11.113267 32 H 4.774780 4.233519 4.826075 5.696569 5.926730 33 H 3.249333 3.803000 6.104448 4.653481 3.886816 34 H 2.645642 4.415189 5.193463 5.933297 4.133566 35 H 6.317819 4.859049 5.719933 4.845696 6.504864 36 H 5.992154 5.799845 4.319982 6.366724 6.458010 37 H 6.879273 4.684980 5.937877 5.333977 7.534751 38 H 3.772064 5.613336 5.072854 5.600851 3.255322 39 H 4.693265 7.213739 3.374146 7.351658 4.260196 40 H 4.572973 8.508085 2.162195 9.974885 5.821345 41 H 5.656937 9.384787 2.140186 9.782829 5.324176 42 H 1.081181 6.834426 4.883639 8.236877 3.149607 43 H 7.532343 1.079745 9.785393 2.942395 8.471178 44 H 3.132568 8.539993 5.761004 8.749188 1.080316 45 H 9.138159 2.733513 11.313531 2.160887 9.675610 46 H 7.405561 4.024590 8.792380 2.144887 7.173880 47 H 10.932694 5.075907 13.164974 3.406416 11.105799 48 H 9.554995 5.889512 11.091868 3.405840 9.030978 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808259 6.144736 8.076387 7.523521 8.388892 33 H 5.760561 4.917476 6.853106 6.159307 7.024229 34 H 6.967864 6.392516 8.195963 7.711693 8.523447 35 H 6.165430 4.640021 7.103096 5.822131 6.956033 36 H 7.644274 6.331748 8.697794 7.564946 8.663201 37 H 6.465368 5.532866 7.557280 6.772899 7.691346 38 H 6.941300 5.232766 7.797615 6.318421 7.526702 39 H 8.742530 6.938303 9.626647 8.016544 9.304273 40 H 11.146387 10.215077 12.380336 11.546060 12.563440 41 H 11.163739 9.421674 12.094699 10.501202 11.793702 42 H 9.253025 8.554412 10.402867 9.785269 10.644429 43 H 2.922143 4.302863 4.253107 5.302094 5.281334 44 H 9.922105 8.409832 10.686324 9.293996 10.398749 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348102 3.339758 0.000000 34 H 9.900890 2.572268 1.783362 0.000000 35 H 8.204478 3.061781 4.242462 4.689396 0.000000 36 H 9.946365 2.508469 4.738246 4.531338 1.778360 37 H 9.003855 2.491294 4.902255 4.834513 1.775070 38 H 8.704692 4.038027 2.551192 3.500764 3.436633 39 H 10.460671 4.280416 4.511955 4.671552 3.440659 40 H 13.928093 4.518468 6.127564 4.698524 6.484025 41 H 12.944087 5.765800 6.580097 6.222919 5.499928 42 H 11.950366 4.682605 3.642116 2.538438 6.704324 43 H 6.624267 5.171128 4.619708 5.177160 5.921568 44 H 11.423795 6.866489 4.775613 5.185166 7.119672 45 H 4.588547 6.831625 5.976364 6.978686 6.622308 46 H 4.604824 5.577369 4.406102 5.887842 3.796941 47 H 2.671638 8.955061 7.753304 9.040014 8.118687 48 H 2.672688 8.057875 6.640628 8.249651 6.050703 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058476 4.609636 2.411440 0.000000 40 H 5.016261 6.225292 5.995525 4.955059 0.000000 41 H 4.446390 6.218235 4.747154 2.505785 4.295408 42 H 6.217077 6.996820 4.581941 5.353498 4.200127 43 H 6.845620 5.663563 6.590801 8.268681 9.346268 44 H 7.142189 8.295279 3.773996 4.624568 6.596645 45 H 7.947789 6.665695 7.467760 9.247811 11.186750 46 H 5.509392 4.938301 4.305937 5.913588 9.449601 47 H 9.680460 8.464413 8.834269 10.687366 13.290143 48 H 7.817157 7.195438 6.406362 7.993902 11.885760 41 42 43 44 45 41 H 0.000000 42 H 6.137011 0.000000 43 H 10.426378 7.483091 0.000000 44 H 5.531117 4.165461 9.326981 0.000000 45 H 11.601968 9.283008 2.275964 10.376329 0.000000 46 H 8.397892 7.972744 4.767854 7.614217 4.292868 47 H 13.148653 11.233819 4.712737 11.635798 2.464322 48 H 10.445763 10.201567 6.321605 9.276698 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189872186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2422 766. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000068 -0.000003003 -0.000001718 2 9 0.000000026 -0.000002269 -0.000000974 3 9 0.000000104 0.000001160 -0.000001145 4 8 -0.000000084 0.000001383 0.000000478 5 7 -0.000000353 -0.000001037 0.000002361 6 7 -0.000000182 -0.000000268 -0.000000840 7 7 -0.000000098 0.000000189 0.000003203 8 7 -0.000000182 -0.000001204 0.000004220 9 7 -0.000000087 0.000002433 0.000001229 10 6 0.000000120 -0.000000085 -0.000000114 11 6 0.000000145 -0.000000389 -0.000001691 12 6 -0.000000059 -0.000001345 0.000001088 13 6 0.000000046 0.000000347 -0.000000451 14 6 0.000000179 0.000000997 -0.000002828 15 6 0.000000355 -0.000000937 -0.000001584 16 6 0.000000056 -0.000000938 -0.000000727 17 6 0.000000012 0.000001863 -0.000000286 18 6 -0.000000073 -0.000001053 -0.000001162 19 6 -0.000000017 -0.000000586 -0.000001153 20 6 0.000000039 0.000002113 -0.000000479 21 6 -0.000000081 -0.000001836 0.000002974 22 6 0.000000097 -0.000002646 -0.000001113 23 6 0.000000106 0.000000942 -0.000000930 24 6 0.000000141 -0.000000334 -0.000000399 25 6 -0.000000367 0.000000028 0.000004244 26 6 0.000000045 -0.000001018 -0.000000567 27 6 -0.000000047 0.000001265 -0.000000035 28 6 -0.000000128 -0.000000430 0.000000064 29 6 -0.000000111 0.000001985 0.000000454 30 6 -0.000000021 0.000001100 0.000000359 31 6 0.000000229 0.000002373 0.000000840 32 1 0.000000096 -0.000001349 -0.000002244 33 1 -0.000000170 -0.000001267 0.000001415 34 1 -0.000000097 -0.000002472 0.000000592 35 1 0.000000164 0.000001914 -0.000002281 36 1 0.000000192 0.000001427 -0.000003004 37 1 0.000000262 0.000000673 -0.000003944 38 1 -0.000000030 0.000001495 0.000001536 39 1 0.000000038 0.000002736 0.000000079 40 1 0.000000079 -0.000001565 -0.000001395 41 1 0.000000092 0.000003290 -0.000000353 42 1 -0.000000204 -0.000002969 0.000002363 43 1 0.000000064 -0.000003576 -0.000001095 44 1 -0.000000331 0.000000989 0.000005131 45 1 0.000000026 -0.000002242 -0.000000972 46 1 0.000000042 0.000001847 0.000000137 47 1 0.000000036 -0.000000936 -0.000000160 48 1 -0.000000001 0.000003205 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001476 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 0.000000059 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.96D-11 DEPred=-1.65D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.38684873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 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2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.974223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571583 2.611209 2 9 0 -3.549522 -0.897131 1.751075 3 9 0 -6.947294 -0.978523 -1.464774 4 8 0 -0.786412 0.288440 -1.238367 5 7 0 -2.180522 2.002255 0.773489 6 7 0 1.563256 -1.046935 0.241364 7 7 0 -1.974245 2.736712 -0.338699 8 7 0 -3.798862 3.473460 0.762284 9 7 0 8.678227 0.816121 -1.719457 10 6 0 -1.504054 -0.188474 -0.127712 11 6 0 -0.870762 -1.550159 0.279573 12 6 0 -1.369833 0.828199 1.031397 13 6 0 -2.977508 -0.400397 -0.488773 14 6 0 -0.778385 -2.495460 -0.920806 15 6 0 0.492170 -1.365275 0.895437 16 6 0 -3.933657 -0.749686 0.462334 17 6 0 -3.426577 -0.254421 -1.801823 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949379 0.170836 20 6 0 -4.760809 -0.446785 -2.148057 21 6 0 -3.278468 2.444676 1.407143 22 6 0 2.403258 -1.186820 2.393777 23 6 0 -5.659419 -0.790778 -1.151148 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968129 3.607888 -0.299667 26 6 0 5.148912 -0.668119 1.227473 27 6 0 4.018643 -0.123148 -0.836934 28 6 0 6.363537 -0.309307 0.665090 29 6 0 5.229491 0.236601 -1.409436 30 6 0 6.405822 0.145864 -0.657927 31 6 0 7.664672 0.517227 -1.246615 32 1 0 -1.528610 -1.982818 1.041193 33 1 0 -0.322142 1.130788 1.103926 34 1 0 -1.694220 0.405374 1.982309 35 1 0 -0.109018 -2.071955 -1.670137 36 1 0 -1.764320 -2.646627 -1.366339 37 1 0 -0.385592 -3.463919 -0.603920 38 1 0 -1.010274 1.228976 -1.350746 39 1 0 -2.700463 0.008097 -2.562259 40 1 0 -5.980414 -1.215608 0.944460 41 1 0 -5.107680 -0.334441 -3.168010 42 1 0 -3.645426 1.993848 2.318761 43 1 0 3.080919 -1.154961 3.233782 44 1 0 -3.090143 4.364767 -1.060805 45 1 0 5.128707 -1.036371 2.247661 46 1 0 3.098649 -0.057598 -1.406047 47 1 0 7.280436 -0.384425 1.238749 48 1 0 5.271327 0.588686 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970447 3.352055 6.051196 2.988021 0.000000 6 N 2.561594 5.333119 8.680152 3.081196 4.857632 7 N 5.886849 4.478109 6.308901 2.866074 1.348681 8 N 7.036563 4.487977 5.890039 4.818901 2.187143 9 N 9.348778 12.825664 15.730306 9.491538 11.204201 10 C 3.804041 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567242 2.871540 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168070 6.375927 2.801965 5.006602 15 C 1.746457 4.157710 7.814461 2.987084 4.300978 16 C 5.213294 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246550 9.936691 4.327771 5.673033 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107708 2.351667 4.142936 4.603380 21 C 5.810720 3.370376 5.781564 4.225922 1.342661 22 C 1.716613 5.994378 10.117540 5.053994 5.814342 23 C 7.468287 3.589690 1.338742 4.991845 4.858804 24 C 3.983087 7.625234 11.091286 5.126797 6.668630 25 C 7.005984 4.983850 6.182750 4.081640 2.085677 26 C 4.704224 8.717188 12.396078 6.497958 7.813937 27 C 4.970673 8.035792 11.017151 4.839330 6.748366 28 C 6.078994 9.989676 13.496755 7.423087 8.851893 29 C 6.288892 9.399215 12.237389 6.018559 7.924077 30 C 6.759239 10.295630 13.424640 7.217027 8.900587 31 C 8.193568 11.693789 14.689942 8.454185 10.159428 32 H 2.793053 2.401402 6.053975 3.302403 4.046907 33 H 3.272989 3.866166 7.412156 2.532081 2.078995 34 H 3.201762 2.278625 6.433688 3.348215 2.061011 35 H 4.394179 4.992192 6.928188 2.493343 5.182820 36 H 4.823986 3.995742 5.445685 3.096337 5.134607 37 H 3.898092 4.705832 7.069243 3.826667 5.915918 38 H 5.159407 4.537555 6.335161 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920997 40 H 6.937534 2.580948 2.606813 5.831341 4.982273 41 H 8.317333 5.190557 2.588443 4.773348 5.437261 42 H 5.662983 2.947749 5.835448 4.871913 2.129291 43 H 2.453563 6.799091 11.075767 6.086031 6.610886 44 H 7.964201 5.983750 6.602390 4.685631 3.126261 45 H 4.431680 8.693540 12.633896 6.992579 8.051786 46 H 4.896168 7.407457 10.088237 3.904045 6.071493 47 H 6.783163 10.854185 14.494492 8.465394 9.768441 48 H 7.114332 9.875754 12.356796 6.181915 8.235090 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911935 12.996085 0.000000 10 C 3.206488 2.970236 4.412254 10.354792 0.000000 11 C 2.485787 4.469585 5.834682 10.038854 1.555997 12 C 3.569775 2.425880 3.601389 10.417814 1.547634 13 C 4.644313 3.297046 4.152895 11.783491 1.531778 14 C 2.988669 5.398569 6.898121 10.051463 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533102 16 C 5.509377 4.078716 4.235930 12.894634 2.562437 17 C 5.449873 3.632750 4.539860 12.152330 2.550115 18 C 1.380113 6.082291 7.829524 6.863217 4.398396 19 C 6.835772 4.971770 4.698920 14.187455 3.855052 20 C 6.786995 4.601453 4.976319 13.505048 3.841220 21 C 6.082160 2.198692 1.321003 12.465567 3.526726 22 C 2.314747 6.482519 7.927564 7.765675 4.756226 23 C 7.360145 5.165633 5.030569 14.438601 4.321718 24 C 2.458449 6.848657 8.758793 5.388414 5.515469 25 C 6.518707 1.322225 1.354964 12.060157 4.072523 26 C 3.738027 8.048922 9.870752 4.831504 6.806508 27 C 2.836377 6.658959 8.752512 4.834542 5.568433 28 C 4.875073 8.933333 10.844036 3.508624 7.908358 29 C 4.220650 7.700055 9.833859 3.510802 6.867615 30 C 5.067736 8.777239 10.827071 2.596135 7.934674 31 C 6.472092 9.932731 12.007814 1.157675 9.263666 32 H 3.327948 4.937271 5.916316 10.937768 2.141638 33 H 3.006862 2.718382 4.206234 9.438069 2.157383 34 H 3.968783 3.301610 3.915499 11.020864 2.200229 35 H 2.738795 5.326826 7.091068 9.249815 2.805835 36 H 4.026969 5.484565 6.791602 11.007365 2.764861 37 H 3.217813 6.406401 7.851379 10.085434 3.493748 38 H 3.786507 2.055905 4.156781 9.704300 1.936180 39 H 5.210825 3.594016 4.926237 11.438435 2.719753 40 H 7.578241 5.772063 5.174912 15.036626 4.716179 41 H 7.525481 5.220670 5.626751 13.909469 4.717079 42 H 6.379052 3.225955 2.153001 13.021777 3.915767 43 H 3.357013 7.311800 8.652281 7.729787 5.766777 44 H 7.255086 2.101720 2.149503 12.309396 4.911042 45 H 4.091184 8.448511 10.111696 5.636386 7.096115 46 H 2.459712 5.889114 8.046471 5.656262 4.778719 47 H 5.841220 9.893379 11.741428 3.485128 8.892293 48 H 4.856236 7.842381 10.040267 3.488462 7.199242 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862195 4.489374 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401295 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798663 2.529243 3.432130 6.006222 5.384727 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055181 5.077906 2.789943 5.175277 6.508503 24 C 4.935917 5.541430 7.011361 5.306238 3.583362 25 C 5.598207 3.471736 4.012755 6.513958 6.175298 26 C 6.157352 6.691148 8.309987 6.564079 4.720331 27 C 5.214329 5.781989 7.010293 5.352231 4.120680 28 C 7.350062 7.825159 9.412482 7.635533 5.970015 29 C 6.577108 7.061072 8.283008 6.617967 5.506420 30 C 7.530211 7.986252 9.400739 7.658885 6.298235 31 C 8.913864 9.322464 10.708518 8.970376 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178202 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159187 3.523913 1.090369 2.728185 36 H 2.170188 4.240186 2.699537 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756333 3.746039 39 H 3.721824 3.918865 2.131424 3.557605 4.902522 40 H 5.163578 5.044022 3.425809 5.672596 6.474499 41 H 5.596005 5.740927 3.423491 5.335047 6.995180 42 H 4.941359 2.862581 3.749770 6.234470 5.516273 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035142 45 H 6.334901 6.869276 8.579234 6.860164 4.840884 46 H 4.563472 5.166537 6.154559 4.605434 3.714913 47 H 8.289812 8.737311 10.402404 8.606087 6.867349 48 H 7.047255 7.494790 8.532630 6.957080 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394980 4.195774 6.844020 4.125539 4.816361 22 C 6.639130 7.242886 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743039 1.474997 9.247838 9.114466 25 C 4.527841 4.169422 7.365614 5.127902 4.803189 26 C 9.115106 9.104218 2.508728 10.477580 10.471188 27 C 8.082062 7.508631 2.482250 9.381056 8.882712 28 C 10.308601 10.096286 3.779179 11.663063 11.475355 29 C 9.404232 8.678858 3.761690 10.685210 10.040851 30 C 10.438478 9.906805 4.267106 11.757774 11.281195 31 C 11.791812 11.131913 5.705549 13.095935 12.495379 32 H 2.764045 3.830454 4.316203 3.979248 4.793519 33 H 4.121998 4.472102 3.631372 5.449171 5.724151 34 H 2.942714 4.213792 4.647519 4.232424 5.214410 35 H 4.574243 3.785099 4.058066 5.594653 4.950631 36 H 3.412984 2.945403 5.332020 4.188504 3.798597 37 H 4.592681 4.580768 4.295306 5.549309 5.534436 38 H 3.968442 2.870968 4.904327 5.021765 4.184543 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325114 4.699130 7.065759 3.990006 5.210877 43 H 7.553109 8.277426 2.212197 8.898656 9.537211 44 H 5.402694 4.690329 8.109741 5.874965 5.208097 45 H 9.240997 9.497507 2.735849 10.605855 10.838472 46 H 7.309116 6.540180 2.667728 8.563907 7.903995 47 H 11.246872 11.131132 4.656919 12.609901 12.508634 48 H 9.742288 8.761513 4.632128 10.968204 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762556 8.816467 0.000000 24 C 7.899843 2.538232 9.763689 0.000000 25 C 2.088677 7.687371 5.226502 8.133903 0.000000 26 C 8.985684 3.027860 11.067652 1.400670 9.300686 27 C 8.054652 3.765416 9.706150 1.400365 7.938783 28 C 10.055015 4.409331 12.168895 2.421337 10.166374 29 C 9.230064 4.947540 10.940319 2.420662 8.932981 30 C 10.165359 5.206675 12.111590 2.792281 9.999246 31 C 11.424089 6.621081 13.388480 4.230741 11.113296 32 H 4.774790 4.233518 4.826065 5.696569 5.926729 33 H 3.249324 3.803003 6.104449 4.653474 3.886817 34 H 2.645640 4.415168 5.193470 5.933278 4.133565 35 H 6.317834 4.859052 5.719941 4.845699 6.504870 36 H 5.992180 5.799846 4.319987 6.366726 6.458011 37 H 6.879288 4.684981 5.937878 5.333977 7.534754 38 H 3.772079 5.613351 5.072849 5.600871 3.255333 39 H 4.693310 7.213743 3.374146 7.351672 4.260219 40 H 4.572993 8.508072 2.162196 9.974882 5.821325 41 H 5.656990 9.384786 2.140186 9.782841 5.324193 42 H 1.081181 6.834388 4.883705 8.236848 3.149607 43 H 7.532317 1.079745 9.785384 2.942397 8.471185 44 H 3.132568 8.540006 5.760988 8.749213 1.080316 45 H 9.138093 2.733506 11.313526 2.160888 9.675577 46 H 7.405609 4.024596 8.792399 2.144887 7.173958 47 H 10.932640 5.075903 13.164975 3.406416 11.105781 48 H 9.555033 5.889516 11.091891 3.405840 9.031054 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076390 7.523519 8.388892 33 H 5.760536 4.917490 6.853084 6.159318 7.024223 34 H 6.967828 6.392517 8.195931 7.711692 8.523431 35 H 6.165446 4.640007 7.103110 5.822119 6.956035 36 H 7.644288 6.331736 8.697805 7.564936 8.663202 37 H 6.465388 5.532841 7.557294 6.772877 7.691343 38 H 6.941308 5.232804 7.797627 6.318459 7.526726 39 H 8.742542 6.938326 9.626662 8.016570 9.304294 40 H 11.146378 10.215085 12.380329 11.546069 12.563442 41 H 11.163749 9.421695 12.094713 10.501227 11.793724 42 H 9.252965 8.554416 10.402812 9.785271 10.644403 43 H 2.922138 4.302870 4.253104 5.302101 5.281338 44 H 9.922106 8.409895 10.686334 9.294063 10.398788 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348096 3.339767 0.000000 34 H 9.900875 2.572272 1.783362 0.000000 35 H 8.204480 3.061781 4.242454 4.689392 0.000000 36 H 9.946366 2.508469 4.738244 4.531343 1.778360 37 H 9.003851 2.491295 4.902254 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500765 3.436629 39 H 10.460696 4.280403 4.511958 4.671559 3.440653 40 H 13.928097 4.518465 6.127564 4.698528 6.484038 41 H 12.944113 5.765786 6.580099 6.222927 5.499928 42 H 11.950340 4.682623 3.642103 2.538436 6.704346 43 H 6.624271 5.171126 4.619714 5.177140 5.921570 44 H 11.423840 6.866484 4.775616 5.185165 7.119676 45 H 4.588547 6.831632 5.976325 6.978637 6.622336 46 H 4.604824 5.577364 4.406137 5.887861 3.796907 47 H 2.671638 8.955064 7.753273 9.039973 8.118707 48 H 2.672689 8.057870 6.640650 8.249661 6.050680 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792831 0.000000 39 H 3.058455 4.609622 2.411442 0.000000 40 H 5.016280 6.225304 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217117 6.996842 4.581958 5.353552 4.200176 43 H 6.845620 5.663562 6.590819 8.268686 9.346251 44 H 7.142185 8.295279 3.774004 4.624585 6.596615 45 H 7.947813 6.665733 7.467758 9.247819 11.186734 46 H 5.509366 4.938255 4.305993 5.913615 9.449617 47 H 9.680478 8.464437 8.834274 10.687380 13.290132 48 H 7.817138 7.195402 6.406410 7.993933 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137082 0.000000 43 H 10.426377 7.483046 0.000000 44 H 5.531123 4.165460 9.326997 0.000000 45 H 11.601975 9.282925 2.275947 10.376306 0.000000 46 H 8.397916 7.972778 4.767865 7.614306 4.292868 47 H 13.148667 11.233747 4.712730 11.635792 2.464321 48 H 10.445794 10.201590 6.321614 9.276790 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183152096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 598. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000113 -0.000003017 -0.000001631 2 9 0.000000027 -0.000002345 -0.000001025 3 9 0.000000110 0.000001197 -0.000001138 4 8 0.000000068 0.000001340 0.000000439 5 7 0.000000154 -0.000001137 0.000002605 6 7 0.000000199 -0.000000186 -0.000001147 7 7 -0.000000396 0.000000271 0.000003294 8 7 -0.000000353 -0.000001167 0.000003911 9 7 0.000000002 0.000002801 0.000001276 10 6 -0.000000049 0.000000118 -0.000000142 11 6 0.000000108 -0.000000443 -0.000001643 12 6 -0.000000128 -0.000001347 0.000001047 13 6 0.000000048 0.000000328 -0.000000344 14 6 0.000000229 0.000001024 -0.000002762 15 6 -0.000000088 -0.000001057 -0.000001504 16 6 -0.000000060 -0.000000778 -0.000000871 17 6 0.000000045 0.000001798 -0.000000220 18 6 0.000000092 -0.000001104 -0.000000881 19 6 0.000000143 -0.000000608 -0.000001046 20 6 0.000000066 0.000002129 -0.000000459 21 6 -0.000000391 -0.000001917 0.000002804 22 6 0.000000021 -0.000002576 -0.000001288 23 6 0.000000037 0.000000847 -0.000000913 24 6 -0.000000067 -0.000000262 -0.000000519 25 6 -0.000000242 0.000000230 0.000004311 26 6 -0.000000052 -0.000001145 -0.000000547 27 6 0.000000050 0.000001226 0.000000195 28 6 0.000000147 -0.000000262 -0.000000217 29 6 -0.000000015 0.000002039 0.000000490 30 6 -0.000000070 0.000001311 0.000000560 31 6 -0.000000049 0.000001659 0.000000784 32 1 0.000000133 -0.000001356 -0.000002216 33 1 -0.000000057 -0.000001401 0.000001442 34 1 -0.000000043 -0.000002414 0.000000513 35 1 0.000000179 0.000001909 -0.000002310 36 1 0.000000214 0.000001448 -0.000002994 37 1 0.000000256 0.000000640 -0.000003909 38 1 -0.000000114 0.000001444 0.000001533 39 1 0.000000048 0.000002793 0.000000079 40 1 0.000000050 -0.000001553 -0.000001432 41 1 0.000000073 0.000003298 -0.000000375 42 1 -0.000000166 -0.000003038 0.000002428 43 1 -0.000000023 -0.000003548 -0.000001187 44 1 -0.000000278 0.000000962 0.000005180 45 1 0.000000024 -0.000002293 -0.000000998 46 1 0.000000014 0.000001856 0.000000114 47 1 -0.000000021 -0.000000936 -0.000000217 48 1 0.000000012 0.000003223 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005180 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000049 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.14D-11 DEPred=-1.97D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.00798617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35689 0.64311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.182949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571565 2.611217 2 9 0 -3.549525 -0.897128 1.751076 3 9 0 -6.947289 -0.978527 -1.464781 4 8 0 -0.786409 0.288442 -1.238361 5 7 0 -2.180527 2.002258 0.773490 6 7 0 1.563257 -1.046934 0.241367 7 7 0 -1.974246 2.736715 -0.338697 8 7 0 -3.798880 3.473448 0.762266 9 7 0 8.678229 0.816114 -1.719463 10 6 0 -1.504054 -0.188471 -0.127706 11 6 0 -0.870761 -1.550155 0.279582 12 6 0 -1.369837 0.828204 1.031401 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778384 -2.495459 -0.920795 15 6 0 0.492172 -1.365269 0.895443 16 6 0 -3.933658 -0.749686 0.462334 17 6 0 -3.426572 -0.254422 -1.801822 18 6 0 2.659913 -0.941220 1.072560 19 6 0 -5.271456 -0.949380 0.170833 20 6 0 -4.760803 -0.446788 -2.148060 21 6 0 -3.278484 2.444669 1.407131 22 6 0 2.403261 -1.186806 2.393780 23 6 0 -5.659415 -0.790781 -1.151152 24 6 0 3.963371 -0.574836 0.487431 25 6 0 -2.968138 3.607883 -0.299676 26 6 0 5.148920 -0.668152 1.227460 27 6 0 4.018640 -0.123119 -0.836925 28 6 0 6.363544 -0.309342 0.665075 29 6 0 5.229488 0.236628 -1.409428 30 6 0 6.405824 0.145859 -0.657931 31 6 0 7.664674 0.517219 -1.246621 32 1 0 -1.528608 -1.982812 1.041204 33 1 0 -0.322146 1.130795 1.103932 34 1 0 -1.694224 0.405380 1.982314 35 1 0 -0.109018 -2.071956 -1.670128 36 1 0 -1.764319 -2.646629 -1.366327 37 1 0 -0.385590 -3.463917 -0.603907 38 1 0 -1.010272 1.228977 -1.350741 39 1 0 -2.700457 0.008096 -2.562257 40 1 0 -5.980415 -1.215609 0.944455 41 1 0 -5.107671 -0.334445 -3.168014 42 1 0 -3.645448 1.993838 2.318746 43 1 0 3.080923 -1.154939 3.233785 44 1 0 -3.090149 4.364761 -1.060815 45 1 0 5.128717 -1.036430 2.247640 46 1 0 3.098643 -0.057545 -1.406029 47 1 0 7.280447 -0.384485 1.238725 48 1 0 5.271321 0.588736 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970445 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333123 8.680151 3.081194 4.857638 7 N 5.886844 4.478111 6.308903 2.866076 1.348681 8 N 7.036563 4.487969 5.890017 4.818895 2.187143 9 N 9.348777 12.825670 15.730302 9.491537 11.204210 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567239 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168067 6.375923 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246555 9.936691 4.327767 5.673039 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810721 3.370367 5.781547 4.225917 1.342661 22 C 1.716613 5.994384 10.117543 5.053989 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625240 11.091286 5.126795 6.668638 25 C 7.005981 4.983847 6.182741 4.081637 2.085677 26 C 4.704224 8.717198 12.396079 6.497959 7.813960 27 C 4.970672 8.035793 11.017148 4.839322 6.748358 28 C 6.078994 9.989686 13.496754 7.423089 8.851915 29 C 6.288890 9.399216 12.237384 6.018552 7.924072 30 C 6.759238 10.295636 13.424637 7.217025 8.900596 31 C 8.193567 11.693794 14.689939 8.454183 10.159438 32 H 2.793054 2.401402 6.053978 3.302403 4.046906 33 H 3.272984 3.866166 7.412155 2.532081 2.078995 34 H 3.201762 2.278627 6.433689 3.348215 2.061011 35 H 4.394181 4.992189 6.928182 2.493344 5.182821 36 H 4.823988 3.995737 5.445681 3.096340 5.134607 37 H 3.898095 4.705830 7.069241 3.826668 5.915918 38 H 5.159401 4.537555 6.335161 0.973319 2.545549 39 H 6.413111 4.488340 4.495939 2.344115 3.920997 40 H 6.937541 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662986 2.947734 5.835425 4.871907 2.129291 43 H 2.453563 6.799098 11.075770 6.086024 6.610885 44 H 7.964197 5.983748 6.602382 4.685628 3.126261 45 H 4.431680 8.693553 12.633897 6.992582 8.051819 46 H 4.896166 7.407452 10.088231 3.904030 6.071468 47 H 6.783164 10.854197 14.494493 8.465398 9.768471 48 H 7.114331 9.875752 12.356790 6.181907 8.235075 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911940 12.996101 0.000000 10 C 3.206489 2.970238 4.412247 10.354794 0.000000 11 C 2.485786 4.469586 5.834677 10.038855 1.555997 12 C 3.569781 2.425880 3.601389 10.417822 1.547634 13 C 4.644313 3.297048 4.152881 11.783491 1.531777 14 C 2.988666 5.398571 6.898112 10.051463 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509379 4.078718 4.235916 12.894636 2.562437 17 C 5.449871 3.632752 4.539843 12.152326 2.550115 18 C 1.380113 6.082293 7.829534 6.863216 4.398397 19 C 6.835773 4.971772 4.698902 14.187455 3.855052 20 C 6.786993 4.601455 4.976298 13.505043 3.841220 21 C 6.082168 2.198692 1.321003 12.465583 3.526720 22 C 2.314747 6.482516 7.927570 7.765673 4.756225 23 C 7.360144 5.165636 5.030548 14.438598 4.321718 24 C 2.458449 6.848661 8.758806 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060167 4.072520 26 C 3.738025 8.048941 9.870784 4.831504 6.806514 27 C 2.836381 6.658946 8.752504 4.834542 5.568430 28 C 4.875072 8.933351 10.844068 3.508624 7.908363 29 C 4.220653 7.700045 9.833855 3.510803 6.867613 30 C 5.067736 8.777244 10.827086 2.596135 7.934676 31 C 6.472092 9.932737 12.007830 1.157675 9.263668 32 H 3.327948 4.937272 5.916309 10.937768 2.141638 33 H 3.006870 2.718381 4.206238 9.438079 2.157383 34 H 3.968791 3.301610 3.915499 11.020873 2.200229 35 H 2.738793 5.326829 7.091060 9.249815 2.805835 36 H 4.026967 5.484568 6.791589 11.007365 2.764861 37 H 3.217809 6.406403 7.851370 10.085432 3.493748 38 H 3.786507 2.055907 4.156776 9.704300 1.936180 39 H 5.210821 3.594018 4.926221 11.438430 2.719753 40 H 7.578243 5.772065 5.174895 15.036628 4.716180 41 H 7.525477 5.220672 5.626729 13.909461 4.717079 42 H 6.379060 3.225955 2.153002 13.021796 3.915759 43 H 3.357013 7.311794 8.652287 7.729783 5.766775 44 H 7.255089 2.101720 2.149503 12.309404 4.911039 45 H 4.091179 8.448541 10.111742 5.636387 7.096122 46 H 2.459718 5.889082 8.046443 5.656262 4.778710 47 H 5.841217 9.893407 11.741472 3.485127 8.892301 48 H 4.856240 7.842359 10.040250 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798658 2.529242 3.432118 6.006214 5.384728 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541438 7.011361 5.306236 3.583362 25 C 5.598204 3.471736 4.012749 6.513954 6.175297 26 C 6.157350 6.691166 8.309990 6.564067 4.720329 27 C 5.214332 5.781984 7.010290 5.352240 4.120681 28 C 7.350060 7.825176 9.412485 7.635524 5.970013 29 C 6.577111 7.061069 8.283005 6.617975 5.506421 30 C 7.530211 7.986259 9.400739 7.658884 6.298235 31 C 8.913864 9.322472 10.708518 8.970374 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557604 4.902520 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941352 2.862580 3.749754 6.234458 5.516274 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458217 4.454669 4.800692 7.240613 7.035141 45 H 6.334895 6.869301 8.579239 6.860145 4.840880 46 H 4.563478 5.166520 6.154551 4.605454 3.714917 47 H 8.289809 8.737334 10.402408 8.606073 6.867347 48 H 7.047260 7.494781 8.532624 6.957094 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195760 6.844031 4.125523 4.816344 22 C 6.639134 7.242884 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743036 1.474997 9.247840 9.114463 25 C 4.527836 4.169413 7.365619 5.127895 4.803180 26 C 9.115113 9.104218 2.508727 10.477584 10.471186 27 C 8.082060 7.508625 2.482249 9.381054 8.882706 28 C 10.308607 10.096285 3.779179 11.663068 11.475353 29 C 9.404231 8.678853 3.761690 10.685208 10.040844 30 C 10.438480 9.906802 4.267105 11.757775 11.281191 31 C 11.791814 11.131910 5.705548 13.095936 12.495374 32 H 2.764047 3.830456 4.316203 3.979251 4.793522 33 H 4.121999 4.472101 3.631379 5.449171 5.724150 34 H 2.942716 4.213793 4.647526 4.232425 5.214411 35 H 4.574239 3.785094 4.058064 5.594648 4.950626 36 H 3.412978 2.945402 5.332018 4.188499 3.798595 37 H 4.592679 4.580767 4.295303 5.549306 5.534434 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325095 4.699112 7.065771 3.989983 5.210856 43 H 7.553113 8.277424 2.212197 8.898661 9.537211 44 H 5.402689 4.690322 8.109744 5.874959 5.208088 45 H 9.241005 9.497507 2.735849 10.605862 10.838471 46 H 7.309110 6.540171 2.667728 8.563902 7.903987 47 H 11.246880 11.131132 4.656919 12.609908 12.508633 48 H 9.742284 8.761506 4.632127 10.968200 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762540 8.816469 0.000000 24 C 7.899856 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226494 8.133910 0.000000 26 C 8.985715 3.027861 11.067653 1.400670 9.300712 27 C 8.054647 3.765413 9.706146 1.400365 7.938771 28 C 10.055045 4.409332 12.168896 2.421337 10.166400 29 C 9.230062 4.947537 10.940315 2.420662 8.932972 30 C 10.165375 5.206673 12.111588 2.792281 9.999256 31 C 11.424105 6.621079 13.388478 4.230740 11.113307 32 H 4.774783 4.233519 4.826068 5.696569 5.926726 33 H 3.249328 3.803002 6.104449 4.653483 3.886818 34 H 2.645641 4.415172 5.193472 5.933286 4.133565 35 H 6.317828 4.859052 5.719935 4.845698 6.504866 36 H 5.992168 5.799846 4.319982 6.366724 6.458006 37 H 6.879280 4.684981 5.937876 5.333973 7.534751 38 H 3.772076 5.613346 5.072849 5.600870 3.255330 39 H 4.693298 7.213739 3.374145 7.351667 4.260211 40 H 4.572978 8.508078 2.162195 9.974886 5.821319 41 H 5.656973 9.384784 2.140186 9.782836 5.324183 42 H 1.081181 6.834398 4.883683 8.236864 3.149607 43 H 7.532324 1.079745 9.785387 2.942396 8.471184 44 H 3.132568 8.540005 5.760981 8.749219 1.080316 45 H 9.138137 2.733511 11.313529 2.160887 9.675615 46 H 7.405585 4.024592 8.792393 2.144887 7.173926 47 H 10.932681 5.075905 13.164977 3.406416 11.105817 48 H 9.555020 5.889513 11.091885 3.405840 9.031031 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076388 7.523521 8.388892 33 H 5.760558 4.917484 6.853105 6.159315 7.024233 34 H 6.967847 6.392514 8.195949 7.711692 8.523440 35 H 6.165435 4.640017 7.103101 5.822128 6.956034 36 H 7.644277 6.331744 8.697796 7.564943 8.663201 37 H 6.465369 5.532854 7.557279 6.772887 7.691339 38 H 6.941315 5.232793 7.797634 6.318450 7.526726 39 H 8.742539 6.938318 9.626659 8.016562 9.304289 40 H 11.146384 10.215084 12.380335 11.546068 12.563445 41 H 11.163745 9.421688 12.094709 10.501220 11.793718 42 H 9.252999 8.554414 10.402845 9.785273 10.644421 43 H 2.922141 4.302864 4.253105 5.302096 5.281334 44 H 9.922131 8.409880 10.686358 9.294051 10.398796 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348106 3.339765 0.000000 34 H 9.900884 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242458 4.689393 0.000000 36 H 9.946365 2.508469 4.738245 4.531342 1.778360 37 H 9.003848 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551191 3.500766 3.436630 39 H 10.460690 4.280406 4.511957 4.671559 3.440649 40 H 13.928099 4.518467 6.127564 4.698530 6.484033 41 H 12.944106 5.765789 6.580099 6.222928 5.499922 42 H 11.950360 4.682613 3.642108 2.538436 6.704337 43 H 6.624268 5.171128 4.619711 5.177143 5.921571 44 H 11.423849 6.866482 4.775616 5.185165 7.119672 45 H 4.588547 6.831625 5.976357 6.978664 6.622317 46 H 4.604824 5.577369 4.406115 5.887847 3.796931 47 H 2.671638 8.955061 7.753300 9.039997 8.118693 48 H 2.672689 8.057875 6.640639 8.249655 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058458 4.609622 2.411441 0.000000 40 H 5.016273 6.225302 5.995519 4.955059 0.000000 41 H 4.446378 6.218222 4.747152 2.505785 4.295408 42 H 6.217100 6.996832 4.581954 5.353538 4.200154 43 H 6.845621 5.663565 6.590812 8.268682 9.346259 44 H 7.142180 8.295275 3.774001 4.624577 6.596610 45 H 7.947794 6.665702 7.467771 9.247816 11.186742 46 H 5.509385 4.938283 4.305969 5.913605 9.449612 47 H 9.680464 8.464414 8.834286 10.687377 13.290140 48 H 7.817152 7.195422 6.406395 7.993924 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137062 0.000000 43 H 10.426376 7.483058 0.000000 44 H 5.531113 4.165461 9.326993 0.000000 45 H 11.601971 9.282971 2.275959 10.376343 0.000000 46 H 8.397907 7.972758 4.767857 7.614270 4.292868 47 H 13.148663 11.233790 4.712734 11.635828 2.464322 48 H 10.445785 10.201580 6.321607 9.276764 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186159578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000033 -0.000002981 -0.000001713 2 9 0.000000017 -0.000002334 -0.000001013 3 9 0.000000039 0.000001169 -0.000001161 4 8 -0.000000007 0.000001374 0.000000403 5 7 -0.000000320 -0.000001020 0.000002362 6 7 0.000000046 -0.000000135 -0.000001061 7 7 -0.000000288 0.000000078 0.000003361 8 7 -0.000000364 -0.000001083 0.000004203 9 7 -0.000000094 0.000002615 0.000001283 10 6 -0.000000028 0.000000061 -0.000000075 11 6 0.000000075 -0.000000401 -0.000001662 12 6 -0.000000090 -0.000001262 0.000001066 13 6 -0.000000059 0.000000309 -0.000000486 14 6 0.000000186 0.000000953 -0.000002819 15 6 0.000000138 -0.000001083 -0.000001463 16 6 0.000000121 -0.000000777 -0.000000812 17 6 0.000000082 0.000001809 -0.000000210 18 6 -0.000000007 -0.000001051 -0.000000912 19 6 0.000000039 -0.000000627 -0.000001067 20 6 0.000000103 0.000002142 -0.000000510 21 6 -0.000000000 -0.000002089 0.000002877 22 6 0.000000071 -0.000002708 -0.000001172 23 6 0.000000099 0.000000904 -0.000000889 24 6 0.000000090 -0.000000283 -0.000000416 25 6 -0.000000143 0.000000111 0.000004190 26 6 0.000000024 -0.000001050 -0.000000561 27 6 -0.000000017 0.000001219 0.000000028 28 6 -0.000000129 -0.000000388 0.000000128 29 6 -0.000000114 0.000001969 0.000000421 30 6 -0.000000090 0.000001228 0.000000431 31 6 0.000000257 0.000002047 0.000000706 32 1 0.000000136 -0.000001340 -0.000002198 33 1 -0.000000084 -0.000001370 0.000001458 34 1 -0.000000070 -0.000002451 0.000000528 35 1 0.000000186 0.000001923 -0.000002297 36 1 0.000000239 0.000001445 -0.000002979 37 1 0.000000256 0.000000658 -0.000003922 38 1 -0.000000080 0.000001457 0.000001546 39 1 0.000000044 0.000002781 0.000000108 40 1 0.000000059 -0.000001563 -0.000001386 41 1 0.000000069 0.000003297 -0.000000377 42 1 -0.000000211 -0.000002925 0.000002351 43 1 0.000000002 -0.000003563 -0.000001198 44 1 -0.000000340 0.000001040 0.000005135 45 1 0.000000033 -0.000002221 -0.000001003 46 1 0.000000035 0.000001811 0.000000089 47 1 0.000000043 -0.000000888 -0.000000163 48 1 0.000000013 0.000003190 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005135 RMS 0.000001474 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 0.000000060 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 7.28D-12 DEPred=-2.18D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.89725267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44076 0.55924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90034 -0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 0.00000 2.08777 A76 2.10435 0.00000 -0.00000 0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A79 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 0.00000 0.00000 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3.13130 -0.00000 0.00000 -0.00000 0.00000 3.13130 D26 0.01682 0.00000 -0.00000 0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 0.00000 0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 0.00000 0.00000 3.13986 D30 -0.90952 0.00000 0.00000 -0.00000 0.00000 -0.90952 D31 1.23911 0.00000 0.00000 -0.00000 0.00000 1.23911 D32 -2.99363 -0.00000 0.00000 -0.00000 0.00000 -2.99362 D33 -2.97548 0.00000 0.00000 -0.00000 0.00000 -2.97548 D34 -0.82686 0.00000 0.00000 -0.00000 0.00000 -0.82686 D35 1.22360 0.00000 0.00000 -0.00000 0.00000 1.22360 D36 1.18433 -0.00000 0.00000 -0.00000 0.00000 1.18433 D37 -2.95023 0.00000 0.00000 -0.00000 0.00000 -2.95022 D38 -0.89977 -0.00000 0.00000 -0.00000 0.00000 -0.89977 D39 1.29236 0.00000 -0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 -0.00000 -0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 -0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 -0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 -0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 -0.00000 -0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 -0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91259 0.00000 -0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 0.00000 -0.00000 -0.00000 -0.00000 1.26082 D48 -3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 0.00000 0.00000 -0.00000 -0.00000 -0.92828 D53 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03373 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 D64 -1.27691 -0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26088 -0.00000 0.00000 0.00000 0.00000 -2.26088 D66 0.88267 0.00000 0.00000 0.00000 0.00000 0.88267 D67 -0.17236 -0.00000 0.00000 0.00000 0.00000 -0.17236 D68 2.97118 0.00000 0.00000 0.00000 0.00000 2.97119 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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=-1.682978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571575 2.611213 2 9 0 -3.549524 -0.897132 1.751075 3 9 0 -6.947292 -0.978523 -1.464779 4 8 0 -0.786410 0.288440 -1.238363 5 7 0 -2.180524 2.002255 0.773490 6 7 0 1.563256 -1.046935 0.241366 7 7 0 -1.974242 2.736714 -0.338696 8 7 0 -3.798870 3.473453 0.762273 9 7 0 8.678226 0.816121 -1.719461 10 6 0 -1.504054 -0.188473 -0.127709 11 6 0 -0.870762 -1.550158 0.279578 12 6 0 -1.369835 0.828201 1.031400 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778385 -2.495461 -0.920800 15 6 0 0.492171 -1.365273 0.895441 16 6 0 -3.933658 -0.749686 0.462333 17 6 0 -3.426574 -0.254420 -1.801822 18 6 0 2.659912 -0.941223 1.072559 19 6 0 -5.271456 -0.949379 0.170833 20 6 0 -4.760806 -0.446784 -2.148059 21 6 0 -3.278477 2.444671 1.407135 22 6 0 2.403260 -1.186815 2.393778 23 6 0 -5.659417 -0.790778 -1.151151 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968130 3.607887 -0.299670 26 6 0 5.148915 -0.668132 1.227467 27 6 0 4.018641 -0.123136 -0.836930 28 6 0 6.363539 -0.309320 0.665083 29 6 0 5.229489 0.236611 -1.409434 30 6 0 6.405822 0.145862 -0.657930 31 6 0 7.664672 0.517225 -1.246620 32 1 0 -1.528609 -1.982815 1.041200 33 1 0 -0.322144 1.130789 1.103931 34 1 0 -1.694224 0.405376 1.982312 35 1 0 -0.109017 -2.071958 -1.670131 36 1 0 -1.764320 -2.646629 -1.366332 37 1 0 -0.385592 -3.463919 -0.603912 38 1 0 -1.010272 1.228975 -1.350742 39 1 0 -2.700459 0.008099 -2.562257 40 1 0 -5.980415 -1.215608 0.944457 41 1 0 -5.107675 -0.334439 -3.168012 42 1 0 -3.645440 1.993840 2.318750 43 1 0 3.080921 -1.154952 3.233783 44 1 0 -3.090140 4.364766 -1.060808 45 1 0 5.128711 -1.036394 2.247652 46 1 0 3.098646 -0.057578 -1.406040 47 1 0 7.280440 -0.384448 1.238738 48 1 0 5.271323 0.588706 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970446 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333121 8.680152 3.081194 4.857634 7 N 5.886846 4.478113 6.308904 2.866076 1.348681 8 N 7.036564 4.487975 5.890026 4.818897 2.187143 9 N 9.348777 12.825667 15.730302 9.491535 11.204203 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567240 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168067 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814462 2.987082 4.300979 16 C 5.213297 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246553 9.936691 4.327768 5.673035 19 C 6.521846 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810722 3.370372 5.781552 4.225919 1.342661 22 C 1.716613 5.994382 10.117542 5.053991 5.814342 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625237 11.091286 5.126794 6.668632 25 C 7.005983 4.983851 6.182747 4.081639 2.085677 26 C 4.704224 8.717193 12.396078 6.497957 7.813946 27 C 4.970673 8.035793 11.017148 4.839325 6.748362 28 C 6.078994 9.989681 13.496754 7.423086 8.851901 29 C 6.288891 9.399216 12.237385 6.018554 7.924074 30 C 6.759239 10.295633 13.424637 7.217024 8.900590 31 C 8.193568 11.693792 14.689939 8.454182 10.159431 32 H 2.793053 2.401401 6.053978 3.302403 4.046906 33 H 3.272985 3.866166 7.412156 2.532082 2.078995 34 H 3.201763 2.278625 6.433687 3.348215 2.061010 35 H 4.394179 4.992189 6.928186 2.493344 5.182821 36 H 4.823987 3.995738 5.445684 3.096338 5.134607 37 H 3.898094 4.705829 7.069243 3.826668 5.915918 38 H 5.159404 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488339 4.495939 2.344114 3.920995 40 H 6.937539 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437259 42 H 5.662986 2.947740 5.835431 4.871909 2.129291 43 H 2.453563 6.799095 11.075769 6.086027 6.610886 44 H 7.964199 5.983752 6.602389 4.685631 3.126261 45 H 4.431680 8.693546 12.633896 6.992578 8.051799 46 H 4.896167 7.407455 10.088233 3.904037 6.071482 47 H 6.783163 10.854191 14.494491 8.465394 9.768452 48 H 7.114332 9.875753 12.356791 6.181910 8.235083 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911933 12.996090 0.000000 10 C 3.206488 2.970238 4.412251 10.354792 0.000000 11 C 2.485787 4.469587 5.834679 10.038854 1.555997 12 C 3.569778 2.425880 3.601389 10.417817 1.547634 13 C 4.644313 3.297049 4.152887 11.783489 1.531778 14 C 2.988668 5.398572 6.898116 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078719 4.235923 12.894634 2.562437 17 C 5.449872 3.632752 4.539849 12.152326 2.550115 18 C 1.380113 6.082290 7.829528 6.863217 4.398396 19 C 6.835773 4.971773 4.698911 14.187454 3.855052 20 C 6.786994 4.601455 4.976305 13.505044 3.841220 21 C 6.082163 2.198692 1.321003 12.465574 3.526722 22 C 2.314747 6.482517 7.927567 7.765674 4.756226 23 C 7.360144 5.165636 5.030556 14.438598 4.321718 24 C 2.458449 6.848656 8.758798 5.388414 5.515469 25 C 6.518708 1.322225 1.354964 12.060156 4.072523 26 C 3.738026 8.048927 9.870765 4.831504 6.806510 27 C 2.836379 6.658951 8.752508 4.834542 5.568431 28 C 4.875072 8.933337 10.844049 3.508624 7.908359 29 C 4.220651 7.700048 9.833856 3.510803 6.867614 30 C 5.067736 8.777238 10.827077 2.596135 7.934674 31 C 6.472092 9.932730 12.007820 1.157675 9.263666 32 H 3.327948 4.937273 5.916313 10.937768 2.141638 33 H 3.006865 2.718382 4.206237 9.438073 2.157383 34 H 3.968788 3.301610 3.915499 11.020869 2.200229 35 H 2.738794 5.326829 7.091064 9.249815 2.805835 36 H 4.026968 5.484568 6.791595 11.007365 2.764861 37 H 3.217812 6.406403 7.851374 10.085435 3.493748 38 H 3.786505 2.055907 4.156778 9.704298 1.936180 39 H 5.210822 3.594017 4.926225 11.438430 2.719753 40 H 7.578242 5.772067 5.174903 15.036626 4.716179 41 H 7.525479 5.220672 5.626736 13.909463 4.717079 42 H 6.379056 3.225955 2.153001 13.021787 3.915761 43 H 3.357013 7.311795 8.652285 7.729785 5.766776 44 H 7.255086 2.101720 2.149503 12.309393 4.911042 45 H 4.091182 8.448520 10.111716 5.636387 7.096118 46 H 2.459715 5.889099 8.046458 5.656262 4.778714 47 H 5.841219 9.893387 11.741446 3.485127 8.892296 48 H 4.856238 7.842369 10.040259 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489375 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823867 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798660 2.529243 3.432122 6.006217 5.384728 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789943 5.175276 6.508503 24 C 4.935917 5.541433 7.011360 5.306237 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175297 26 C 6.157351 6.691155 8.309988 6.564074 4.720330 27 C 5.214330 5.781987 7.010291 5.352234 4.120680 28 C 7.350061 7.825166 9.412482 7.635529 5.970014 29 C 6.577109 7.061071 8.283006 6.617970 5.506420 30 C 7.530211 7.986255 9.400738 7.658884 6.298234 31 C 8.913864 9.322467 10.708517 8.970375 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159189 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721826 3.918864 2.131423 3.557607 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596006 5.740926 3.423491 5.335048 6.995180 42 H 4.941355 2.862580 3.749758 6.234462 5.516274 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035141 45 H 6.334899 6.869286 8.579236 6.860156 4.840882 46 H 4.563474 5.166530 6.154554 4.605442 3.714915 47 H 8.289811 8.737321 10.402405 8.606081 6.867348 48 H 7.047257 7.494787 8.532626 6.957085 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394971 4.195763 6.844026 4.125528 4.816348 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247839 9.114463 25 C 4.527841 4.169418 7.365614 5.127901 4.803185 26 C 9.115109 9.104217 2.508727 10.477582 10.471186 27 C 8.082061 7.508627 2.482250 9.381054 8.882707 28 C 10.308603 10.096284 3.779179 11.663065 11.475353 29 C 9.404231 8.678854 3.761690 10.685208 10.040846 30 C 10.438479 9.906802 4.267106 11.757773 11.281192 31 C 11.791812 11.131910 5.705548 13.095935 12.495375 32 H 2.764046 3.830456 4.316203 3.979251 4.793522 33 H 4.121998 4.472102 3.631374 5.449171 5.724150 34 H 2.942714 4.213791 4.647524 4.232423 5.214409 35 H 4.574241 3.785098 4.058064 5.594650 4.950630 36 H 3.412981 2.945404 5.332019 4.188501 3.798597 37 H 4.592680 4.580769 4.295305 5.549307 5.534437 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325100 4.699116 7.065766 3.989989 5.210860 43 H 7.553112 8.277426 2.212197 8.898659 9.537212 44 H 5.402695 4.690327 8.109740 5.874966 5.208095 45 H 9.241001 9.497507 2.735849 10.605859 10.838471 46 H 7.309113 6.540174 2.667728 8.563904 7.903989 47 H 11.246875 11.131131 4.656919 12.609904 12.508632 48 H 9.742285 8.761507 4.632128 10.968201 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762544 8.816469 0.000000 24 C 7.899849 2.538232 9.763688 0.000000 25 C 2.088677 7.687370 5.226500 8.133903 0.000000 26 C 8.985698 3.027860 11.067652 1.400670 9.300694 27 C 8.054651 3.765415 9.706147 1.400365 7.938775 28 C 10.055028 4.409331 12.168894 2.421337 10.166382 29 C 9.230064 4.947539 10.940316 2.420662 8.932974 30 C 10.165366 5.206674 12.111588 2.792281 9.999247 31 C 11.424096 6.621080 13.388477 4.230741 11.113297 32 H 4.774786 4.233518 4.826068 5.696569 5.926728 33 H 3.249327 3.803001 6.104449 4.653478 3.886818 34 H 2.645640 4.415172 5.193470 5.933283 4.133565 35 H 6.317830 4.859051 5.719939 4.845698 6.504869 36 H 5.992172 5.799845 4.319985 6.366725 6.458010 37 H 6.879283 4.684981 5.937877 5.333976 7.534754 38 H 3.772076 5.613348 5.072849 5.600868 3.255332 39 H 4.693300 7.213741 3.374146 7.351668 4.260214 40 H 4.572984 8.508076 2.162195 9.974884 5.821324 41 H 5.656977 9.384785 2.140186 9.782837 5.324187 42 H 1.081181 6.834396 4.883688 8.236857 3.149607 43 H 7.532322 1.079745 9.785386 2.942396 8.471183 44 H 3.132568 8.540004 5.760988 8.749212 1.080316 45 H 9.138113 2.733508 11.313527 2.160887 9.675590 46 H 7.405599 4.024594 8.792395 2.144887 7.173943 47 H 10.932658 5.075904 13.164976 3.406416 11.105793 48 H 9.555028 5.889515 11.091886 3.405840 9.031042 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388892 33 H 5.760544 4.917488 6.853092 6.159317 7.024227 34 H 6.967838 6.392517 8.195940 7.711694 8.523436 35 H 6.165441 4.640010 7.103106 5.822122 6.956034 36 H 7.644283 6.331739 8.697801 7.564938 8.663201 37 H 6.465381 5.532847 7.557289 6.772882 7.691342 38 H 6.941309 5.232798 7.797628 6.318453 7.526724 39 H 8.742539 6.938320 9.626658 8.016564 9.304289 40 H 11.146381 10.215084 12.380331 11.546068 12.563443 41 H 11.163746 9.421690 12.094710 10.501222 11.793719 42 H 9.252982 8.554417 10.402828 9.785274 10.644413 43 H 2.922139 4.302868 4.253104 5.302099 5.281336 44 H 9.922112 8.409885 10.686339 9.294054 10.398787 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339764 0.000000 34 H 9.900881 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242456 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531342 1.778360 37 H 9.003850 2.491295 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551193 3.500765 3.436630 39 H 10.460691 4.280406 4.511957 4.671557 3.440653 40 H 13.928098 4.518466 6.127564 4.698528 6.484035 41 H 12.944107 5.765789 6.580099 6.222926 5.499927 42 H 11.950351 4.682617 3.642107 2.538436 6.704340 43 H 6.624270 5.171127 4.619711 5.177143 5.921570 44 H 11.423838 6.866485 4.775616 5.185165 7.119676 45 H 4.588547 6.831629 5.976337 6.978650 6.622328 46 H 4.604824 5.577366 4.406129 5.887857 3.796916 47 H 2.671638 8.955063 7.753283 9.039984 8.118701 48 H 2.672689 8.057872 6.640647 8.249660 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058460 4.609625 2.411440 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295408 42 H 6.217105 6.996835 4.581954 5.353540 4.200160 43 H 6.845621 5.663563 6.590815 8.268684 9.346256 44 H 7.142185 8.295279 3.774003 4.624581 6.596617 45 H 7.947805 6.665721 7.467761 9.247816 11.186738 46 H 5.509373 4.938267 4.305982 5.913609 9.449614 47 H 9.680472 8.464429 8.834277 10.687376 13.290136 48 H 7.817143 7.195411 6.406402 7.993926 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137066 0.000000 43 H 10.426377 7.483055 0.000000 44 H 5.531120 4.165460 9.326993 0.000000 45 H 11.601972 9.282948 2.275951 10.376318 0.000000 46 H 8.397910 7.972771 4.767862 7.614288 4.292868 47 H 13.148663 11.233768 4.712732 11.635802 2.464321 48 H 10.445787 10.201587 6.321611 9.276775 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185163042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3484 2675. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000100 -0.000003044 -0.000001646 2 9 0.000000023 -0.000002314 -0.000000982 3 9 0.000000104 0.000001170 -0.000001154 4 8 0.000000007 0.000001382 0.000000482 5 7 -0.000000059 -0.000001075 0.000002417 6 7 0.000000152 -0.000000223 -0.000001093 7 7 -0.000000150 0.000000314 0.000003233 8 7 -0.000000244 -0.000001235 0.000004073 9 7 0.000000013 0.000002635 0.000001215 10 6 -0.000000020 0.000000003 -0.000000158 11 6 0.000000087 -0.000000415 -0.000001722 12 6 -0.000000128 -0.000001357 0.000001024 13 6 0.000000058 0.000000341 -0.000000301 14 6 0.000000194 0.000001026 -0.000002782 15 6 -0.000000023 -0.000000988 -0.000001471 16 6 0.000000028 -0.000000890 -0.000000895 17 6 0.000000046 0.000001829 -0.000000225 18 6 0.000000119 -0.000001083 -0.000000894 19 6 0.000000082 -0.000000599 -0.000001071 20 6 0.000000063 0.000002129 -0.000000495 21 6 -0.000000356 -0.000001819 0.000002960 22 6 0.000000005 -0.000002573 -0.000001277 23 6 0.000000045 0.000000914 -0.000000891 24 6 -0.000000045 -0.000000301 -0.000000525 25 6 -0.000000289 0.000000061 0.000004268 26 6 -0.000000070 -0.000001096 -0.000000562 27 6 0.000000033 0.000001228 0.000000174 28 6 0.000000116 -0.000000304 -0.000000199 29 6 -0.000000002 0.000002035 0.000000492 30 6 -0.000000022 0.000001201 0.000000442 31 6 -0.000000090 0.000001965 0.000000921 32 1 0.000000107 -0.000001357 -0.000002226 33 1 -0.000000138 -0.000001305 0.000001418 34 1 -0.000000066 -0.000002462 0.000000590 35 1 0.000000170 0.000001910 -0.000002289 36 1 0.000000206 0.000001440 -0.000002999 37 1 0.000000262 0.000000645 -0.000003913 38 1 -0.000000060 0.000001492 0.000001522 39 1 0.000000030 0.000002752 0.000000061 40 1 0.000000060 -0.000001556 -0.000001423 41 1 0.000000077 0.000003291 -0.000000362 42 1 -0.000000186 -0.000003024 0.000002403 43 1 0.000000000 -0.000003558 -0.000001160 44 1 -0.000000293 0.000000961 0.000005149 45 1 0.000000031 -0.000002279 -0.000000988 46 1 0.000000024 0.000001864 0.000000125 47 1 -0.000000012 -0.000000943 -0.000000206 48 1 0.000000008 0.000003210 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.50D-11 DEPred=-1.68D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.97368194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65269 0.34731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 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0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.294400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571572 2.611214 2 9 0 -3.549524 -0.897130 1.751076 3 9 0 -6.947291 -0.978525 -1.464779 4 8 0 -0.786410 0.288441 -1.238363 5 7 0 -2.180525 2.002256 0.773490 6 7 0 1.563257 -1.046935 0.241366 7 7 0 -1.974245 2.736714 -0.338697 8 7 0 -3.798873 3.473452 0.762272 9 7 0 8.678228 0.816118 -1.719461 10 6 0 -1.504054 -0.188472 -0.127708 11 6 0 -0.870761 -1.550156 0.279579 12 6 0 -1.369835 0.828202 1.031399 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778384 -2.495460 -0.920799 15 6 0 0.492171 -1.365271 0.895441 16 6 0 -3.933658 -0.749686 0.462334 17 6 0 -3.426574 -0.254421 -1.801822 18 6 0 2.659912 -0.941222 1.072560 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760805 -0.446786 -2.148059 21 6 0 -3.278479 2.444671 1.407135 22 6 0 2.403260 -1.186811 2.393779 23 6 0 -5.659417 -0.790780 -1.151150 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968134 3.607885 -0.299672 26 6 0 5.148917 -0.668139 1.227465 27 6 0 4.018641 -0.123130 -0.836928 28 6 0 6.363541 -0.309328 0.665081 29 6 0 5.229489 0.236617 -1.409432 30 6 0 6.405823 0.145861 -0.657930 31 6 0 7.664673 0.517222 -1.246620 32 1 0 -1.528609 -1.982814 1.041200 33 1 0 -0.322144 1.130792 1.103930 34 1 0 -1.694223 0.405377 1.982312 35 1 0 -0.109017 -2.071957 -1.670131 36 1 0 -1.764319 -2.646628 -1.366331 37 1 0 -0.385591 -3.463918 -0.603911 38 1 0 -1.010272 1.228976 -1.350743 39 1 0 -2.700459 0.008097 -2.562258 40 1 0 -5.980414 -1.215608 0.944457 41 1 0 -5.107674 -0.334442 -3.168012 42 1 0 -3.645440 1.993841 2.318751 43 1 0 3.080921 -1.154947 3.233784 44 1 0 -3.090146 4.364763 -1.060811 45 1 0 5.128713 -1.036407 2.247648 46 1 0 3.098645 -0.057566 -1.406036 47 1 0 7.280443 -0.384461 1.238734 48 1 0 5.271323 0.588716 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541213 4.239943 6.293880 0.000000 5 N 4.970445 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333122 8.680152 3.081195 4.857636 7 N 5.886845 4.478111 6.308903 2.866075 1.348681 8 N 7.036562 4.487972 5.890024 4.818897 2.187143 9 N 9.348777 12.825667 15.730303 9.491537 11.204206 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168068 6.375925 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213297 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673036 19 C 6.521845 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810721 3.370370 5.781552 4.225919 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814342 23 C 7.468289 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625237 11.091286 5.126795 6.668634 25 C 7.005982 4.983848 6.182744 4.081638 2.085677 26 C 4.704224 8.717194 12.396078 6.497958 7.813950 27 C 4.970672 8.035792 11.017149 4.839324 6.748361 28 C 6.078994 9.989682 13.496754 7.423088 8.851906 29 C 6.288891 9.399216 12.237386 6.018554 7.924073 30 C 6.759239 10.295633 13.424638 7.217025 8.900592 31 C 8.193568 11.693792 14.689940 8.454183 10.159434 32 H 2.793053 2.401402 6.053978 3.302403 4.046906 33 H 3.272985 3.866166 7.412156 2.532081 2.078995 34 H 3.201762 2.278626 6.433688 3.348215 2.061011 35 H 4.394180 4.992190 6.928185 2.493344 5.182821 36 H 4.823987 3.995738 5.445683 3.096339 5.134607 37 H 3.898094 4.705830 7.069242 3.826668 5.915918 38 H 5.159403 4.537555 6.335160 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920996 40 H 6.937538 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662984 2.947739 5.835432 4.871909 2.129291 43 H 2.453563 6.799095 11.075769 6.086026 6.610885 44 H 7.964198 5.983749 6.602385 4.685629 3.126261 45 H 4.431680 8.693548 12.633896 6.992580 8.051806 46 H 4.896167 7.407454 10.088233 3.904035 6.071477 47 H 6.783163 10.854193 14.494492 8.465396 9.768459 48 H 7.114331 9.875753 12.356792 6.181910 8.235080 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911937 12.996095 0.000000 10 C 3.206489 2.970237 4.412250 10.354793 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569779 2.425880 3.601389 10.417819 1.547634 13 C 4.644313 3.297047 4.152885 11.783491 1.531777 14 C 2.988667 5.398571 6.898115 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078718 4.235921 12.894635 2.562437 17 C 5.449872 3.632751 4.539848 12.152327 2.550115 18 C 1.380113 6.082292 7.829530 6.863216 4.398397 19 C 6.835773 4.971772 4.698908 14.187455 3.855052 20 C 6.786994 4.601454 4.976304 13.505045 3.841220 21 C 6.082165 2.198692 1.321003 12.465577 3.526722 22 C 2.314747 6.482517 7.927567 7.765674 4.756225 23 C 7.360145 5.165635 5.030554 14.438599 4.321718 24 C 2.458449 6.848658 8.758801 5.388414 5.515469 25 C 6.518710 1.322225 1.354964 12.060162 4.072521 26 C 3.738026 8.048933 9.870771 4.831504 6.806511 27 C 2.836379 6.658951 8.752507 4.834542 5.568431 28 C 4.875072 8.933343 10.844056 3.508624 7.908361 29 C 4.220651 7.700048 9.833856 3.510803 6.867614 30 C 5.067736 8.777241 10.827080 2.596135 7.934675 31 C 6.472092 9.932734 12.007824 1.157675 9.263667 32 H 3.327948 4.937272 5.916312 10.937768 2.141638 33 H 3.006867 2.718381 4.206237 9.438075 2.157383 34 H 3.968788 3.301610 3.915499 11.020870 2.200229 35 H 2.738794 5.326829 7.091063 9.249815 2.805835 36 H 4.026968 5.484567 6.791594 11.007365 2.764861 37 H 3.217811 6.406403 7.851373 10.085433 3.493748 38 H 3.786507 2.055907 4.156777 9.704300 1.936180 39 H 5.210822 3.594017 4.926225 11.438432 2.719753 40 H 7.578242 5.772065 5.174901 15.036627 4.716179 41 H 7.525479 5.220671 5.626736 13.909464 4.717079 42 H 6.379057 3.225955 2.153002 13.021789 3.915761 43 H 3.357013 7.311795 8.652284 7.729784 5.766776 44 H 7.255088 2.101720 2.149503 12.309400 4.911040 45 H 4.091180 8.448529 10.111724 5.636387 7.096119 46 H 2.459716 5.889094 8.046453 5.656262 4.778713 47 H 5.841218 9.893395 11.741455 3.485127 8.892298 48 H 4.856238 7.842367 10.040256 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401298 5.874585 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798659 2.529242 3.432121 6.006217 5.384728 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175275 6.508503 24 C 4.935917 5.541435 7.011361 5.306236 3.583362 25 C 5.598205 3.471736 4.012751 6.513956 6.175297 26 C 6.157351 6.691159 8.309989 6.564071 4.720330 27 C 5.214331 5.781986 7.010291 5.352236 4.120681 28 C 7.350061 7.825169 9.412484 7.635527 5.970014 29 C 6.577110 7.061070 8.283006 6.617971 5.506420 30 C 7.530211 7.986256 9.400739 7.658884 6.298234 31 C 8.913864 9.322469 10.708518 8.970375 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159189 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721825 3.918865 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941354 2.862580 3.749759 6.234462 5.516274 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240615 7.035141 45 H 6.334898 6.869291 8.579237 6.860152 4.840882 46 H 4.563476 5.166526 6.154553 4.605446 3.714915 47 H 8.289810 8.737325 10.402407 8.606078 6.867348 48 H 7.047258 7.494784 8.532626 6.957088 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394971 4.195764 6.844027 4.125528 4.816349 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743037 1.474997 9.247839 9.114464 25 C 4.527838 4.169416 7.365616 5.127898 4.803183 26 C 9.115110 9.104218 2.508727 10.477583 10.471187 27 C 8.082061 7.508627 2.482249 9.381054 8.882708 28 C 10.308604 10.096285 3.779179 11.663066 11.475353 29 C 9.404231 8.678854 3.761690 10.685208 10.040846 30 C 10.438479 9.906803 4.267105 11.757774 11.281192 31 C 11.791813 11.131911 5.705548 13.095936 12.495376 32 H 2.764046 3.830456 4.316203 3.979250 4.793522 33 H 4.121998 4.472101 3.631375 5.449171 5.724150 34 H 2.942715 4.213792 4.647524 4.232425 5.214410 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412980 2.945403 5.332019 4.188501 3.798596 37 H 4.592680 4.580768 4.295304 5.549307 5.534436 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325101 4.699117 7.065767 3.989990 5.210862 43 H 7.553111 8.277425 2.212197 8.898659 9.537211 44 H 5.402691 4.690324 8.109742 5.874962 5.208092 45 H 9.241002 9.497507 2.735849 10.605859 10.838471 46 H 7.309112 6.540174 2.667728 8.563904 7.903989 47 H 11.246877 11.131132 4.656919 12.609905 12.508633 48 H 9.742285 8.761508 4.632127 10.968201 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762545 8.816469 0.000000 24 C 7.899851 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226497 8.133907 0.000000 26 C 8.985703 3.027861 11.067652 1.400670 9.300701 27 C 8.054649 3.765414 9.706147 1.400365 7.938775 28 C 10.055034 4.409331 12.168895 2.421337 10.166389 29 C 9.230063 4.947538 10.940317 2.420662 8.932975 30 C 10.165369 5.206674 12.111588 2.792281 9.999252 31 C 11.424099 6.621080 13.388478 4.230741 11.113302 32 H 4.774786 4.233518 4.826067 5.696569 5.926727 33 H 3.249327 3.803001 6.104449 4.653479 3.886818 34 H 2.645640 4.415171 5.193471 5.933283 4.133565 35 H 6.317830 4.859052 5.719938 4.845698 6.504868 36 H 5.992172 5.799846 4.319984 6.366725 6.458008 37 H 6.879282 4.684981 5.937877 5.333975 7.534752 38 H 3.772077 5.613348 5.072849 5.600870 3.255331 39 H 4.693301 7.213741 3.374146 7.351669 4.260213 40 H 4.572983 8.508076 2.162195 9.974884 5.821322 41 H 5.656978 9.384785 2.140186 9.782838 5.324186 42 H 1.081181 6.834395 4.883690 8.236858 3.149607 43 H 7.532321 1.079745 9.785386 2.942396 8.471183 44 H 3.132568 8.540004 5.760984 8.749216 1.080316 45 H 9.138120 2.733509 11.313528 2.160887 9.675599 46 H 7.405594 4.024593 8.792395 2.144887 7.173938 47 H 10.932665 5.075905 13.164977 3.406416 11.105802 48 H 9.555025 5.889514 11.091887 3.405840 9.031039 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144735 8.076388 7.523520 8.388892 33 H 5.760549 4.917486 6.853096 6.159316 7.024228 34 H 6.967840 6.392515 8.195942 7.711692 8.523437 35 H 6.165439 4.640013 7.103104 5.822124 6.956034 36 H 7.644281 6.331741 8.697800 7.564940 8.663201 37 H 6.465376 5.532849 7.557285 6.772883 7.691341 38 H 6.941312 5.232797 7.797631 6.318453 7.526726 39 H 8.742539 6.938320 9.626659 8.016565 9.304290 40 H 11.146382 10.215085 12.380332 11.546068 12.563444 41 H 11.163747 9.421690 12.094710 10.501222 11.793720 42 H 9.252986 8.554415 10.402833 9.785272 10.644414 43 H 2.922140 4.302866 4.253104 5.302098 5.281336 44 H 9.922120 8.409885 10.686348 9.294055 10.398792 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348102 3.339765 0.000000 34 H 9.900881 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242456 4.689392 0.000000 36 H 9.946365 2.508469 4.738245 4.531342 1.778360 37 H 9.003849 2.491295 4.902255 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500766 3.436630 39 H 10.460692 4.280406 4.511957 4.671558 3.440652 40 H 13.928098 4.518466 6.127564 4.698529 6.484035 41 H 12.944108 5.765788 6.580099 6.222927 5.499925 42 H 11.950353 4.682616 3.642106 2.538436 6.704340 43 H 6.624269 5.171127 4.619711 5.177142 5.921570 44 H 11.423844 6.866483 4.775616 5.185165 7.119674 45 H 4.588547 6.831627 5.976344 6.978653 6.622324 46 H 4.604824 5.577367 4.406124 5.887852 3.796921 47 H 2.671638 8.955062 7.753289 9.039988 8.118698 48 H 2.672689 8.057873 6.640643 8.249657 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411440 0.000000 40 H 5.016275 6.225302 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217105 6.996835 4.581955 5.353542 4.200161 43 H 6.845621 5.663564 6.590814 8.268683 9.346256 44 H 7.142182 8.295277 3.774002 4.624579 6.596613 45 H 7.947802 6.665714 7.467765 9.247817 11.186739 46 H 5.509377 4.938273 4.305978 5.913609 9.449614 47 H 9.680469 8.464424 8.834281 10.687378 13.290137 48 H 7.817146 7.195414 6.406400 7.993927 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137068 0.000000 43 H 10.426376 7.483054 0.000000 44 H 5.531117 4.165461 9.326994 0.000000 45 H 11.601972 9.282954 2.275954 10.376328 0.000000 46 H 8.397910 7.972766 4.767860 7.614283 4.292868 47 H 13.148664 11.233774 4.712733 11.635813 2.464322 48 H 10.445788 10.201584 6.321609 9.276773 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185447648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000041 -0.000003018 -0.000001643 2 9 0.000000031 -0.000002334 -0.000000962 3 9 0.000000109 0.000001189 -0.000001148 4 8 0.000000007 0.000001315 0.000000436 5 7 -0.000000027 -0.000001222 0.000002471 6 7 0.000000218 -0.000000130 -0.000001035 7 7 -0.000000193 0.000000307 0.000003161 8 7 -0.000000155 -0.000001210 0.000003979 9 7 0.000000008 0.000002651 0.000001222 10 6 0.000000020 0.000000016 -0.000000134 11 6 0.000000077 -0.000000402 -0.000001721 12 6 -0.000000063 -0.000001381 0.000001029 13 6 0.000000071 0.000000332 -0.000000355 14 6 0.000000193 0.000001002 -0.000002791 15 6 -0.000000012 -0.000001063 -0.000001454 16 6 -0.000000025 -0.000000844 -0.000000852 17 6 0.000000032 0.000001829 -0.000000269 18 6 0.000000099 -0.000001064 -0.000000918 19 6 0.000000070 -0.000000601 -0.000001099 20 6 0.000000041 0.000002133 -0.000000485 21 6 -0.000000423 -0.000001736 0.000002865 22 6 0.000000059 -0.000002619 -0.000001334 23 6 0.000000072 0.000000886 -0.000000877 24 6 -0.000000080 -0.000000292 -0.000000535 25 6 -0.000000402 0.000000151 0.000004431 26 6 -0.000000098 -0.000001063 -0.000000578 27 6 0.000000033 0.000001191 0.000000174 28 6 0.000000060 -0.000000306 -0.000000077 29 6 -0.000000080 0.000001975 0.000000481 30 6 -0.000000024 0.000001222 0.000000404 31 6 -0.000000020 0.000001969 0.000000875 32 1 0.000000118 -0.000001349 -0.000002206 33 1 -0.000000091 -0.000001324 0.000001439 34 1 -0.000000090 -0.000002456 0.000000585 35 1 0.000000181 0.000001920 -0.000002296 36 1 0.000000209 0.000001443 -0.000002995 37 1 0.000000259 0.000000648 -0.000003914 38 1 -0.000000089 0.000001504 0.000001543 39 1 0.000000056 0.000002775 0.000000071 40 1 0.000000069 -0.000001557 -0.000001415 41 1 0.000000079 0.000003298 -0.000000365 42 1 -0.000000192 -0.000003029 0.000002407 43 1 0.000000003 -0.000003567 -0.000001163 44 1 -0.000000276 0.000000952 0.000005174 45 1 0.000000040 -0.000002251 -0.000000961 46 1 0.000000061 0.000001830 0.000000111 47 1 0.000000010 -0.000000910 -0.000000175 48 1 0.000000015 0.000003189 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005174 RMS 0.000001475 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 0.000000040 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -3.64D-12 DEPred=-3.29D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.46539921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 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1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 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1.26081 D48 -3.03556 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00001 0.00001 1.86274 D64 -1.27691 -0.00000 0.00000 0.00001 0.00001 -1.27690 D65 -2.26088 -0.00000 0.00000 0.00001 0.00001 -2.26087 D66 0.88267 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0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95276 -0.00000 0.00000 -0.00006 -0.00006 -2.95281 D90 0.18919 -0.00000 0.00000 -0.00006 -0.00006 0.18914 D91 0.19860 -0.00000 0.00000 -0.00006 -0.00006 0.19854 D92 -2.94263 -0.00000 0.00000 -0.00006 -0.00006 -2.94269 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.369771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744509 -1.571603 2.611204 2 9 0 -3.549520 -0.897142 1.751073 3 9 0 -6.947298 -0.978510 -1.464770 4 8 0 -0.786413 0.288435 -1.238370 5 7 0 -2.180515 2.002250 0.773489 6 7 0 1.563253 -1.046938 0.241363 7 7 0 -1.974230 2.736712 -0.338694 8 7 0 -3.798842 3.473469 0.762289 9 7 0 8.678219 0.816140 -1.719456 10 6 0 -1.504055 -0.188479 -0.127714 11 6 0 -0.870764 -1.550166 0.279569 12 6 0 -1.369831 0.828191 1.031396 13 6 0 -2.977509 -0.400399 -0.488774 14 6 0 -0.778387 -2.495465 -0.920812 15 6 0 0.492168 -1.365285 0.895433 16 6 0 -3.933658 -0.749690 0.462333 17 6 0 -3.426580 -0.254414 -1.801822 18 6 0 2.659908 -0.941231 1.072558 19 6 0 -5.271458 -0.949378 0.170837 20 6 0 -4.760814 -0.446773 -2.148055 21 6 0 -3.278458 2.444677 1.407144 22 6 0 2.403256 -1.186838 2.393774 23 6 0 -5.659422 -0.790770 -1.151145 24 6 0 3.963365 -0.574835 0.487432 25 6 0 -2.968107 3.607897 -0.299658 26 6 0 5.148904 -0.668080 1.227485 27 6 0 4.018643 -0.123181 -0.836945 28 6 0 6.363527 -0.309264 0.665102 29 6 0 5.229490 0.236571 -1.409447 30 6 0 6.405816 0.145872 -0.657927 31 6 0 7.664665 0.517241 -1.246615 32 1 0 -1.528612 -1.982825 1.041189 33 1 0 -0.322139 1.130775 1.103930 34 1 0 -1.694223 0.405364 1.982307 35 1 0 -0.109018 -2.071961 -1.670141 36 1 0 -1.764322 -2.646629 -1.366347 37 1 0 -0.385597 -3.463926 -0.603928 38 1 0 -1.010270 1.228972 -1.350744 39 1 0 -2.700467 0.008107 -2.562258 40 1 0 -5.980413 -1.215610 0.944461 41 1 0 -5.107686 -0.334422 -3.168007 42 1 0 -3.645422 1.993848 2.318759 43 1 0 3.080917 -1.154986 3.233779 44 1 0 -3.090112 4.364781 -1.060792 45 1 0 5.128697 -1.036303 2.247684 46 1 0 3.098653 -0.057661 -1.406068 47 1 0 7.280423 -0.384351 1.238772 48 1 0 5.271328 0.588630 -2.434096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430960 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541220 4.239944 6.293879 0.000000 5 N 4.970451 3.352062 6.051194 2.988019 0.000000 6 N 2.561594 5.333115 8.680153 3.081195 4.857623 7 N 5.886851 4.478120 6.308909 2.866075 1.348681 8 N 7.036567 4.487995 5.890050 4.818901 2.187143 9 N 9.348779 12.825658 15.730302 9.491532 11.204184 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125300 6.347738 2.385729 3.818254 12 C 3.567245 2.871542 6.372060 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168067 6.375932 2.801965 5.006602 15 C 1.746457 4.157706 7.814462 2.987085 4.300976 16 C 5.213294 1.352832 3.584427 3.724948 3.277728 17 C 6.213515 3.612655 3.610177 2.753660 3.643822 18 C 2.536445 6.246545 9.936691 4.327770 5.673025 19 C 6.521841 2.337722 2.341901 4.861447 4.316159 20 C 7.363720 4.107708 2.351667 4.142936 4.603376 21 C 5.810726 3.370389 5.781564 4.225921 1.342661 22 C 1.716613 5.994375 10.117540 5.053997 5.814341 23 C 7.468287 3.589690 1.338743 4.991844 4.858803 24 C 3.983087 7.625228 11.091286 5.126794 6.668617 25 C 7.005987 4.983866 6.182765 4.081641 2.085677 26 C 4.704224 8.717178 12.396077 6.497950 7.813908 27 C 4.970675 8.035791 11.017151 4.839332 6.748371 28 C 6.078994 9.989667 13.496752 7.423079 8.851864 29 C 6.288893 9.399213 12.237388 6.018559 7.924078 30 C 6.759240 10.295624 13.424638 7.217022 8.900572 31 C 8.193570 11.693783 14.689940 8.454179 10.159411 32 H 2.793051 2.401398 6.053977 3.302403 4.046908 33 H 3.272990 3.866165 7.412155 2.532085 2.078995 34 H 3.201769 2.278622 6.433681 3.348216 2.061010 35 H 4.394176 4.992190 6.928196 2.493343 5.182820 36 H 4.823985 3.995741 5.445691 3.096334 5.134607 37 H 3.898089 4.705827 7.069248 3.826667 5.915917 38 H 5.159409 4.537557 6.335162 0.973319 2.545545 39 H 6.413116 4.488340 4.495939 2.344113 3.920990 40 H 6.937532 2.580947 2.606814 5.831341 4.982276 41 H 8.317336 5.190557 2.588443 4.773348 5.437256 42 H 5.662991 2.947760 5.835442 4.871913 2.129291 43 H 2.453563 6.799088 11.075767 6.086035 6.610887 44 H 7.964203 5.983768 6.602411 4.685633 3.126261 45 H 4.431680 8.693528 12.633895 6.992570 8.051747 46 H 4.896170 7.407460 10.088238 3.904055 6.071517 47 H 6.783163 10.854173 14.494489 8.465383 9.768403 48 H 7.114334 9.875754 12.356794 6.181918 8.235101 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032603 2.254814 0.000000 9 N 7.611741 10.911909 12.996057 0.000000 10 C 3.206485 2.970239 4.412258 10.354786 0.000000 11 C 2.485787 4.469587 5.834687 10.038853 1.555997 12 C 3.569768 2.425881 3.601390 10.417804 1.547634 13 C 4.644312 3.297053 4.152903 11.783486 1.531778 14 C 2.988672 5.398572 6.898127 10.051465 2.545149 15 C 1.294749 4.942931 6.468697 8.866097 2.533102 16 C 5.509375 4.078725 4.235944 12.894629 2.562437 17 C 5.449875 3.632753 4.539863 12.152326 2.550116 18 C 1.380113 6.082280 7.829514 6.863217 4.398394 19 C 6.835771 4.971780 4.698936 14.187450 3.855052 20 C 6.786997 4.601458 4.976323 13.505045 3.841220 21 C 6.082153 2.198691 1.321003 12.465548 3.526728 22 C 2.314746 6.482515 7.927561 7.765677 4.756227 23 C 7.360145 5.165641 5.030579 14.438597 4.321718 24 C 2.458448 6.848639 8.758777 5.388415 5.515465 25 C 6.518697 1.322225 1.354963 12.060126 4.072528 26 C 3.738029 8.048886 9.870714 4.831504 6.806500 27 C 2.836373 6.658961 8.752515 4.834542 5.568434 28 C 4.875074 8.933296 10.843997 3.508625 7.908349 29 C 4.220647 7.700052 9.833856 3.510803 6.867614 30 C 5.067735 8.777217 10.827048 2.596135 7.934669 31 C 6.472091 9.932707 12.007788 1.157675 9.263660 32 H 3.327948 4.937275 5.916323 10.937767 2.141638 33 H 3.006852 2.718382 4.206233 9.438058 2.157384 34 H 3.968780 3.301610 3.915499 11.020859 2.200228 35 H 2.738797 5.326828 7.091073 9.249815 2.805835 36 H 4.026971 5.484568 6.791610 11.007366 2.764860 37 H 3.217820 6.406404 7.851384 10.085441 3.493748 38 H 3.786501 2.055905 4.156779 9.704287 1.936180 39 H 5.210827 3.594014 4.926234 11.438432 2.719752 40 H 7.578239 5.772074 5.174930 15.036620 4.716179 41 H 7.525484 5.220672 5.626752 13.909467 4.717080 42 H 6.379048 3.225955 2.153001 13.021763 3.915768 43 H 3.357013 7.311798 8.652280 7.729790 5.766779 44 H 7.255075 2.101720 2.149502 12.309359 4.911048 45 H 4.091189 8.448465 10.111646 5.636386 7.096105 46 H 2.459705 5.889138 8.046495 5.656261 4.778726 47 H 5.841222 9.893332 11.741376 3.485129 8.892283 48 H 4.856231 7.842390 10.040277 3.488463 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530806 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880428 3.858199 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862196 4.489373 17 C 3.541660 3.664611 1.395375 3.579304 4.885265 18 C 3.669507 4.401289 5.874583 4.267440 2.215918 19 C 4.442845 4.372986 2.449217 4.875425 5.823865 20 C 4.716282 4.820083 2.436296 4.643596 6.140057 21 C 4.798665 2.529243 3.432132 6.006225 5.384727 22 C 3.914214 4.489164 6.154689 4.777221 2.434979 23 C 5.055183 5.077904 2.789943 5.175282 6.508504 24 C 4.935917 5.541422 7.011358 5.306240 3.583362 25 C 5.598211 3.471737 4.012766 6.513964 6.175297 26 C 6.157355 6.691127 8.309982 6.564092 4.720333 27 C 5.214325 5.781994 7.010294 5.352220 4.120677 28 C 7.350064 7.825139 9.412476 7.635545 5.970016 29 C 6.577104 7.061074 8.283007 6.617958 5.506417 30 C 7.530210 7.986242 9.400735 7.658887 6.298234 31 C 8.913863 9.322454 10.708513 8.970377 7.718613 32 H 1.095456 2.815514 2.635178 2.162195 2.118054 33 H 2.857972 1.092922 3.454301 4.178201 2.633796 34 H 2.720570 1.090066 2.898675 4.204958 3.016090 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240185 2.699539 1.092437 3.442273 37 H 2.162968 4.697368 4.014532 1.092069 2.724490 38 H 3.225056 2.442233 2.695899 3.756333 3.746038 39 H 3.721828 3.918862 2.131423 3.557613 4.902525 40 H 5.163577 5.044021 3.425809 5.672597 6.474498 41 H 5.596009 5.740924 3.423491 5.335056 6.995184 42 H 4.941362 2.862582 3.749769 6.234472 5.516275 43 H 4.949678 5.347209 7.150618 5.826812 3.494811 44 H 6.458225 4.454670 4.800710 7.240624 7.035141 45 H 6.334908 6.869247 8.579228 6.860187 4.840889 46 H 4.563465 5.166557 6.154563 4.605410 3.714909 47 H 8.289815 8.737285 10.402396 8.606104 6.867351 48 H 7.047249 7.494800 8.532630 6.957063 6.143608 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624513 6.766026 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391783 8.104563 2.427062 0.000000 21 C 3.394987 4.195771 6.844013 4.125544 4.816358 22 C 6.639129 7.242888 1.368139 7.993689 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.898998 7.743038 1.474997 9.247836 9.114466 25 C 4.527856 4.169429 7.365602 5.127919 4.803199 26 C 9.115100 9.104216 2.508728 10.477575 10.471187 27 C 8.082062 7.508632 2.482250 9.381055 8.882712 28 C 10.308594 10.096283 3.779179 11.663058 11.475353 29 C 9.404230 8.678858 3.761690 10.685208 10.040850 30 C 10.438474 9.906803 4.267106 11.757770 11.281194 31 C 11.791807 11.131910 5.705549 13.095931 12.495376 32 H 2.764044 3.830457 4.316203 3.979248 4.793522 33 H 4.121998 4.472102 3.631363 5.449171 5.724150 34 H 2.942709 4.213787 4.647517 4.232418 5.214404 35 H 4.574245 3.785107 4.058066 5.594656 4.950640 36 H 3.412985 2.945409 5.332021 4.188508 3.798604 37 H 4.592681 4.580774 4.295311 5.549310 5.534443 38 H 3.968444 2.870968 4.904322 5.021766 4.184543 39 H 3.353083 1.083707 6.545743 3.872542 2.150235 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837989 2.167713 8.870520 3.398951 1.083164 42 H 3.325116 4.699123 7.065755 3.990005 5.210869 43 H 7.553108 8.277429 2.212198 8.898655 9.537213 44 H 5.402711 4.690341 8.109727 5.874986 5.208112 45 H 9.240990 9.497506 2.735850 10.605850 10.838472 46 H 7.309119 6.540183 2.667729 8.563909 7.903997 47 H 11.246863 11.131128 4.656919 12.609895 12.508632 48 H 9.742288 8.761513 4.632128 10.968203 10.089487 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762557 8.816467 0.000000 24 C 7.899831 2.538233 9.763688 0.000000 25 C 2.088677 7.687366 5.226517 8.133884 0.000000 26 C 8.985653 3.027858 11.067649 1.400670 9.300646 27 C 8.054658 3.765419 9.706150 1.400365 7.938784 28 C 10.054984 4.409330 12.168891 2.421337 10.166332 29 C 9.230065 4.947543 10.940318 2.420662 8.932976 30 C 10.165342 5.206677 12.111587 2.792281 9.999220 31 C 11.424070 6.621083 13.388477 4.230741 11.113268 32 H 4.774794 4.233517 4.826066 5.696568 5.926735 33 H 3.249323 3.802999 6.104449 4.653463 3.886816 34 H 2.645640 4.415172 5.193464 5.933274 4.133565 35 H 6.317836 4.859050 5.719947 4.845700 6.504875 36 H 5.992183 5.799845 4.319992 6.366728 6.458020 37 H 6.879291 4.684981 5.937882 5.333984 7.534760 38 H 3.772076 5.613351 5.072850 5.600862 3.255333 39 H 4.693303 7.213746 3.374146 7.351672 4.260220 40 H 4.573001 8.508069 2.162196 9.974878 5.821343 41 H 5.656984 9.384789 2.140186 9.782842 5.324200 42 H 1.081181 6.834391 4.883700 8.236840 3.149606 43 H 7.532319 1.079745 9.785384 2.942398 8.471182 44 H 3.132567 8.539999 5.761008 8.749191 1.080316 45 H 9.138051 2.733502 11.313525 2.160888 9.675524 46 H 7.405633 4.024601 8.792401 2.144887 7.173983 47 H 10.932598 5.075901 13.164971 3.406416 11.105727 48 H 9.555045 5.889520 11.091890 3.405840 9.031063 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808266 6.144729 8.076392 7.523515 8.388891 33 H 5.760508 4.917498 6.853059 6.159322 7.024212 34 H 6.967813 6.392525 8.195917 7.711698 8.523427 35 H 6.165457 4.639994 7.103119 5.822108 6.956035 36 H 7.644299 6.331725 8.697815 7.564926 8.663202 37 H 6.465410 5.532830 7.557315 6.772868 7.691349 38 H 6.941289 5.232807 7.797608 6.318458 7.526715 39 H 8.742540 6.938327 9.626659 8.016569 9.304292 40 H 11.146372 10.215084 12.380322 11.546066 12.563438 41 H 11.163750 9.421696 12.094714 10.501227 11.793724 42 H 9.252941 8.554424 10.402787 9.785275 10.644391 43 H 2.922133 4.302876 4.253102 5.302107 5.281341 44 H 9.922061 8.409893 10.686286 9.294055 10.398757 45 H 1.084805 3.403079 2.134937 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348085 3.339764 0.000000 34 H 9.900870 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242453 4.689391 0.000000 36 H 9.946366 2.508470 4.738243 4.531342 1.778360 37 H 9.003858 2.491295 4.902252 4.834513 1.775070 38 H 8.704706 4.038027 2.551194 3.500764 3.436630 39 H 10.460693 4.280407 4.511958 4.671553 3.440663 40 H 13.928092 4.518463 6.127563 4.698522 6.484040 41 H 12.944112 5.765790 6.580100 6.222921 5.499939 42 H 11.950328 4.682627 3.642103 2.538436 6.704348 43 H 6.624275 5.171125 4.619713 5.177145 5.921567 44 H 11.423805 6.866492 4.775614 5.185165 7.119682 45 H 4.588547 6.831639 5.976287 6.978614 6.622356 46 H 4.604824 5.577356 4.406164 5.887880 3.796879 47 H 2.671640 8.955069 7.753240 9.039953 8.118721 48 H 2.672689 8.057864 6.640664 8.249673 6.050660 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058463 4.609630 2.411440 0.000000 40 H 5.016282 6.225303 5.995521 4.955059 0.000000 41 H 4.446388 6.218233 4.747153 2.505786 4.295409 42 H 6.217119 6.996846 4.581955 5.353544 4.200178 43 H 6.845619 5.663560 6.590821 8.268690 9.346248 44 H 7.142195 8.295286 3.774005 4.624589 6.596638 45 H 7.947835 6.665769 7.467735 9.247818 11.186727 46 H 5.509343 4.938225 4.306011 5.913619 9.449618 47 H 9.680493 8.464466 8.834251 10.687376 13.290123 48 H 7.817120 7.195383 6.406416 7.993932 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137072 0.000000 43 H 10.426380 7.483051 0.000000 44 H 5.531136 4.165460 9.326991 0.000000 45 H 11.601977 9.282889 2.275933 10.376249 0.000000 46 H 8.397918 7.972802 4.767873 7.614330 4.292869 47 H 13.148667 11.233712 4.712725 11.635731 2.464319 48 H 10.445793 10.201603 6.321622 9.276798 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891413 0.0619907 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182379017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2257 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3362 1636. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000367 -0.000003124 -0.000001617 2 9 0.000000020 -0.000002288 -0.000001037 3 9 0.000000153 0.000001192 -0.000001117 4 8 0.000000040 0.000001461 0.000000630 5 7 -0.000000000 -0.000000557 0.000002622 6 7 -0.000000120 -0.000000353 -0.000001352 7 7 -0.000000353 0.000000271 0.000003329 8 7 -0.000000520 -0.000001380 0.000004383 9 7 0.000000022 0.000002750 0.000001240 10 6 -0.000000082 0.000000011 -0.000000354 11 6 0.000000179 -0.000000504 -0.000001750 12 6 -0.000000290 -0.000001346 0.000001072 13 6 0.000000151 0.000000339 -0.000000183 14 6 0.000000256 0.000001146 -0.000002736 15 6 -0.000000099 -0.000000839 -0.000001541 16 6 0.000000027 -0.000000953 -0.000000968 17 6 0.000000028 0.000001820 -0.000000098 18 6 0.000000146 -0.000001189 -0.000000858 19 6 0.000000159 -0.000000579 -0.000000958 20 6 0.000000123 0.000002132 -0.000000438 21 6 -0.000000411 -0.000002106 0.000003081 22 6 -0.000000202 -0.000002436 -0.000001083 23 6 -0.000000079 0.000000884 -0.000001102 24 6 0.000000152 -0.000000312 -0.000000441 25 6 0.000000213 0.000000079 0.000003771 26 6 -0.000000070 -0.000001168 -0.000000486 27 6 0.000000021 0.000001220 0.000000235 28 6 0.000000266 -0.000000210 -0.000000376 29 6 0.000000131 0.000002154 0.000000348 30 6 -0.000000103 0.000001218 0.000000675 31 6 -0.000000066 0.000001730 0.000000876 32 1 0.000000084 -0.000001390 -0.000002276 33 1 -0.000000194 -0.000001343 0.000001363 34 1 0.000000012 -0.000002422 0.000000564 35 1 0.000000125 0.000001867 -0.000002271 36 1 0.000000181 0.000001447 -0.000003014 37 1 0.000000261 0.000000638 -0.000003901 38 1 -0.000000031 0.000001395 0.000001480 39 1 -0.000000041 0.000002712 0.000000039 40 1 0.000000010 -0.000001551 -0.000001472 41 1 0.000000081 0.000003281 -0.000000327 42 1 -0.000000074 -0.000003036 0.000002356 43 1 -0.000000024 -0.000003550 -0.000001141 44 1 -0.000000301 0.000001030 0.000005078 45 1 -0.000000009 -0.000002265 -0.000001089 46 1 -0.000000094 0.000001864 0.000000116 47 1 -0.000000073 -0.000000932 -0.000000288 48 1 0.000000029 0.000003190 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005078 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000086 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.14D-11 DEPred=-1.37D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 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=-1.06491986D-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: 0.27704 0.72296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 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D78 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D79 0.00309 0.00000 0.00000 -0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D86 -3.12533 0.00000 0.00000 -0.00000 0.00000 -3.12533 D87 3.13819 0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D89 -2.95281 0.00000 0.00004 -0.00000 0.00004 -2.95277 D90 0.18914 0.00000 0.00004 -0.00000 0.00004 0.18918 D91 0.19854 0.00000 0.00004 -0.00000 0.00004 0.19859 D92 -2.94269 0.00000 0.00004 -0.00000 0.00004 -2.94265 D93 3.14054 -0.00000 -0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02368 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.038105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571579 2.611212 2 9 0 -3.549524 -0.897137 1.751074 3 9 0 -6.947292 -0.978519 -1.464779 4 8 0 -0.786410 0.288440 -1.238363 5 7 0 -2.180523 2.002254 0.773491 6 7 0 1.563256 -1.046936 0.241366 7 7 0 -1.974238 2.736715 -0.338693 8 7 0 -3.798867 3.473455 0.762274 9 7 0 8.678224 0.816123 -1.719462 10 6 0 -1.504054 -0.188474 -0.127708 11 6 0 -0.870762 -1.550159 0.279577 12 6 0 -1.369835 0.828198 1.031401 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778385 -2.495461 -0.920801 15 6 0 0.492171 -1.365275 0.895440 16 6 0 -3.933658 -0.749688 0.462333 17 6 0 -3.426574 -0.254417 -1.801822 18 6 0 2.659912 -0.941224 1.072559 19 6 0 -5.271457 -0.949380 0.170833 20 6 0 -4.760806 -0.446780 -2.148058 21 6 0 -3.278477 2.444670 1.407135 22 6 0 2.403259 -1.186817 2.393778 23 6 0 -5.659418 -0.790776 -1.151151 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968125 3.607889 -0.299667 26 6 0 5.148913 -0.668121 1.227471 27 6 0 4.018641 -0.123147 -0.836934 28 6 0 6.363537 -0.309309 0.665086 29 6 0 5.229489 0.236601 -1.409438 30 6 0 6.405821 0.145863 -0.657931 31 6 0 7.664670 0.517226 -1.246621 32 1 0 -1.528609 -1.982817 1.041199 33 1 0 -0.322144 1.130786 1.103934 34 1 0 -1.694226 0.405373 1.982312 35 1 0 -0.109017 -2.071958 -1.670133 36 1 0 -1.764320 -2.646628 -1.366334 37 1 0 -0.385593 -3.463920 -0.603914 38 1 0 -1.010270 1.228976 -1.350740 39 1 0 -2.700460 0.008103 -2.562257 40 1 0 -5.980414 -1.215611 0.944456 41 1 0 -5.107676 -0.334433 -3.168011 42 1 0 -3.645442 1.993838 2.318749 43 1 0 3.080921 -1.154956 3.233783 44 1 0 -3.090133 4.364770 -1.060804 45 1 0 5.128709 -1.036374 2.247658 46 1 0 3.098647 -0.057596 -1.406046 47 1 0 7.280437 -0.384427 1.238744 48 1 0 5.271324 0.588688 -2.434077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970446 3.352059 6.051194 2.988020 0.000000 6 N 2.561594 5.333120 8.680152 3.081194 4.857633 7 N 5.886845 4.478117 6.308907 2.866076 1.348681 8 N 7.036564 4.487980 5.890027 4.818896 2.187143 9 N 9.348778 12.825666 15.730301 9.491534 11.204201 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567241 2.871542 6.372061 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168066 6.375927 2.801966 5.006602 15 C 1.746457 4.157711 7.814462 2.987082 4.300979 16 C 5.213297 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246552 9.936692 4.327767 5.673034 19 C 6.521846 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107708 2.351667 4.142936 4.603377 21 C 5.810723 3.370376 5.781550 4.225918 1.342661 22 C 1.716613 5.994381 10.117542 5.053991 5.814341 23 C 7.468290 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625236 11.091285 5.126793 6.668630 25 C 7.005982 4.983856 6.182750 4.081638 2.085677 26 C 4.704224 8.717191 12.396078 6.497954 7.813939 27 C 4.970673 8.035793 11.017148 4.839325 6.748365 28 C 6.078994 9.989679 13.496753 7.423083 8.851895 29 C 6.288891 9.399216 12.237385 6.018554 7.924076 30 C 6.759239 10.295632 13.424637 7.217023 8.900587 31 C 8.193568 11.693791 14.689938 8.454181 10.159428 32 H 2.793053 2.401400 6.053979 3.302403 4.046907 33 H 3.272984 3.866166 7.412155 2.532083 2.078995 34 H 3.201765 2.278625 6.433685 3.348216 2.061011 35 H 4.394179 4.992188 6.928187 2.493344 5.182821 36 H 4.823987 3.995737 5.445685 3.096338 5.134607 37 H 3.898094 4.705827 7.069244 3.826668 5.915918 38 H 5.159403 4.537556 6.335161 0.973319 2.545547 39 H 6.413113 4.488340 4.495939 2.344114 3.920993 40 H 6.937538 2.580947 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437258 42 H 5.662989 2.947743 5.835427 4.871908 2.129291 43 H 2.453563 6.799095 11.075769 6.086027 6.610885 44 H 7.964198 5.983758 6.602395 4.685630 3.126261 45 H 4.431680 8.693544 12.633896 6.992575 8.051789 46 H 4.896168 7.407456 10.088233 3.904040 6.071491 47 H 6.783163 10.854188 14.494491 8.465390 9.768443 48 H 7.114332 9.875754 12.356790 6.181911 8.235089 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911927 12.996085 0.000000 10 C 3.206488 2.970239 4.412251 10.354791 0.000000 11 C 2.485787 4.469587 5.834680 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417816 1.547634 13 C 4.644313 3.297051 4.152888 11.783488 1.531778 14 C 2.988668 5.398572 6.898117 10.051463 2.545149 15 C 1.294749 4.942932 6.468697 8.866097 2.533102 16 C 5.509378 4.078723 4.235926 12.894633 2.562437 17 C 5.449872 3.632753 4.539848 12.152324 2.550115 18 C 1.380113 6.082287 7.829527 6.863217 4.398396 19 C 6.835773 4.971777 4.698914 14.187453 3.855052 20 C 6.786995 4.601457 4.976304 13.505042 3.841220 21 C 6.082163 2.198692 1.321003 12.465571 3.526722 22 C 2.314746 6.482514 7.927566 7.765675 4.756225 23 C 7.360145 5.165639 5.030557 14.438597 4.321718 24 C 2.458449 6.848651 8.758795 5.388414 5.515468 25 C 6.518706 1.322225 1.354963 12.060150 4.072523 26 C 3.738027 8.048917 9.870756 4.831504 6.806508 27 C 2.836377 6.658953 8.752511 4.834542 5.568432 28 C 4.875073 8.933327 10.844040 3.508624 7.908357 29 C 4.220650 7.700048 9.833858 3.510803 6.867614 30 C 5.067735 8.777233 10.827073 2.596135 7.934673 31 C 6.472091 9.932724 12.007815 1.157675 9.263665 32 H 3.327948 4.937274 5.916314 10.937768 2.141638 33 H 3.006864 2.718381 4.206237 9.438072 2.157383 34 H 3.968788 3.301610 3.915499 11.020870 2.200229 35 H 2.738794 5.326829 7.091064 9.249814 2.805835 36 H 4.026968 5.484569 6.791596 11.007365 2.764861 37 H 3.217813 6.406404 7.851375 10.085435 3.493748 38 H 3.786504 2.055906 4.156776 9.704294 1.936180 39 H 5.210823 3.594017 4.926222 11.438429 2.719753 40 H 7.578242 5.772071 5.174908 15.036625 4.716179 41 H 7.525480 5.220673 5.626734 13.909461 4.717079 42 H 6.379057 3.225955 2.153001 13.021786 3.915761 43 H 3.357013 7.311793 8.652284 7.729786 5.766776 44 H 7.255083 2.101720 2.149503 12.309384 4.911043 45 H 4.091183 8.448507 10.111703 5.636387 7.096115 46 H 2.459713 5.889107 8.046467 5.656262 4.778717 47 H 5.841219 9.893374 11.741433 3.485128 8.892293 48 H 4.856236 7.842374 10.040264 3.488463 7.199241 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862192 4.489375 17 C 3.541659 3.664612 1.395375 3.579299 4.885262 18 C 3.669506 4.401296 5.874584 4.267437 2.215918 19 C 4.442845 4.372986 2.449217 4.875421 5.823867 20 C 4.716281 4.820084 2.436296 4.643591 6.140056 21 C 4.798660 2.529243 3.432121 6.006217 5.384728 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055182 5.077905 2.789943 5.175277 6.508504 24 C 4.935917 5.541432 7.011359 5.306237 3.583362 25 C 5.598206 3.471736 4.012756 6.513958 6.175297 26 C 6.157352 6.691151 8.309986 6.564077 4.720331 27 C 5.214329 5.781990 7.010291 5.352231 4.120679 28 C 7.350062 7.825162 9.412481 7.635532 5.970014 29 C 6.577108 7.061074 8.283005 6.617966 5.506419 30 C 7.530210 7.986254 9.400737 7.658884 6.298234 31 C 8.913864 9.322466 10.708516 8.970375 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898678 4.204958 3.016092 35 H 2.157289 4.159189 3.523913 1.090369 2.728184 36 H 2.170188 4.240185 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721827 3.918863 2.131423 3.557609 4.902522 40 H 5.163578 5.044022 3.425809 5.672593 6.474501 41 H 5.596007 5.740925 3.423491 5.335050 6.995181 42 H 4.941355 2.862581 3.749757 6.234462 5.516275 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800700 7.240618 7.035140 45 H 6.334901 6.869279 8.579234 6.860162 4.840884 46 H 4.563472 5.166538 6.154555 4.605434 3.714913 47 H 8.289812 8.737315 10.402403 8.606086 6.867349 48 H 7.047255 7.494791 8.532626 6.957080 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394973 4.195761 6.844025 4.125529 4.816346 22 C 6.639132 7.242885 1.368139 7.993693 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114463 25 C 4.527845 4.169419 7.365611 5.127905 4.803186 26 C 9.115108 9.104216 2.508727 10.477581 10.471186 27 C 8.082061 7.508627 2.482249 9.381054 8.882707 28 C 10.308602 10.096283 3.779179 11.663064 11.475352 29 C 9.404230 8.678853 3.761690 10.685208 10.040845 30 C 10.438478 9.906801 4.267106 11.757772 11.281191 31 C 11.791811 11.131908 5.705548 13.095934 12.495374 32 H 2.764046 3.830457 4.316203 3.979250 4.793523 33 H 4.121998 4.472102 3.631373 5.449171 5.724150 34 H 2.942713 4.213790 4.647524 4.232422 5.214407 35 H 4.574241 3.785100 4.058064 5.594650 4.950632 36 H 3.412980 2.945406 5.332019 4.188501 3.798599 37 H 4.592679 4.580771 4.295306 5.549307 5.534438 38 H 3.968443 2.870967 4.904323 5.021765 4.184542 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325100 4.699112 7.065767 3.989988 5.210856 43 H 7.553111 8.277426 2.212197 8.898659 9.537212 44 H 5.402700 4.690329 8.109736 5.874972 5.208098 45 H 9.240999 9.497506 2.735849 10.605858 10.838471 46 H 7.309114 6.540175 2.667728 8.563905 7.903990 47 H 11.246873 11.131129 4.656919 12.609903 12.508632 48 H 9.742286 8.761507 4.632127 10.968201 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762543 8.816469 0.000000 24 C 7.899848 2.538232 9.763688 0.000000 25 C 2.088677 7.687368 5.226503 8.133899 0.000000 26 C 8.985691 3.027860 11.067651 1.400670 9.300684 27 C 8.054655 3.765416 9.706147 1.400365 7.938777 28 C 10.055022 4.409331 12.168893 2.421337 10.166371 29 C 9.230067 4.947539 10.940315 2.420662 8.932975 30 C 10.165364 5.206675 12.111587 2.792281 9.999241 31 C 11.424094 6.621081 13.388476 4.230741 11.113291 32 H 4.774787 4.233518 4.826068 5.696569 5.926730 33 H 3.249327 3.803000 6.104449 4.653476 3.886817 34 H 2.645641 4.415173 5.193468 5.933283 4.133565 35 H 6.317830 4.859051 5.719940 4.845698 6.504870 36 H 5.992172 5.799846 4.319986 6.366725 6.458012 37 H 6.879283 4.684981 5.937878 5.333977 7.534754 38 H 3.772075 5.613346 5.072850 5.600866 3.255331 39 H 4.693297 7.213741 3.374146 7.351668 4.260213 40 H 4.572985 8.508076 2.162195 9.974883 5.821330 41 H 5.656974 9.384786 2.140186 9.782837 5.324188 42 H 1.081181 6.834397 4.883684 8.236857 3.149607 43 H 7.532323 1.079745 9.785386 2.942397 8.471181 44 H 3.132567 8.540001 5.760993 8.749207 1.080316 45 H 9.138103 2.733507 11.313527 2.160888 9.675576 46 H 7.405608 4.024596 8.792396 2.144887 7.173951 47 H 10.932649 5.075904 13.164975 3.406416 11.105779 48 H 9.555034 5.889516 11.091886 3.405840 9.031046 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808262 6.144733 8.076390 7.523518 8.388892 33 H 5.760538 4.917493 6.853087 6.159321 7.024226 34 H 6.967835 6.392521 8.195938 7.711697 8.523437 35 H 6.165444 4.640006 7.103108 5.822118 6.956033 36 H 7.644286 6.331735 8.697804 7.564934 8.663200 37 H 6.465386 5.532842 7.557294 6.772877 7.691342 38 H 6.941303 5.232799 7.797622 6.318453 7.526721 39 H 8.742538 6.938320 9.626657 8.016563 9.304288 40 H 11.146380 10.215084 12.380330 11.546067 12.563442 41 H 11.163746 9.421689 12.094709 10.501221 11.793718 42 H 9.252978 8.554422 10.402824 9.785278 10.644413 43 H 2.922138 4.302869 4.253104 5.302101 5.281337 44 H 9.922100 8.409886 10.686327 9.294053 10.398779 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339764 0.000000 34 H 9.900881 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242457 4.689393 0.000000 36 H 9.946364 2.508470 4.738244 4.531342 1.778360 37 H 9.003851 2.491295 4.902255 4.834513 1.775070 38 H 8.704712 4.038027 2.551193 3.500765 3.436631 39 H 10.460689 4.280407 4.511957 4.671556 3.440656 40 H 13.928097 4.518466 6.127564 4.698526 6.484035 41 H 12.944106 5.765790 6.580099 6.222924 5.499929 42 H 11.950351 4.682617 3.642107 2.538436 6.704340 43 H 6.624271 5.171126 4.619710 5.177145 5.921569 44 H 11.423830 6.866486 4.775615 5.185165 7.119676 45 H 4.588547 6.831631 5.976328 6.978644 6.622333 46 H 4.604824 5.577364 4.406140 5.887864 3.796907 47 H 2.671639 8.955064 7.753276 9.039981 8.118704 48 H 2.672689 8.057870 6.640653 8.249665 6.050679 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058462 4.609627 2.411440 0.000000 40 H 5.016275 6.225301 5.995520 4.955059 0.000000 41 H 4.446383 6.218228 4.747152 2.505785 4.295408 42 H 6.217105 6.996835 4.581953 5.353536 4.200159 43 H 6.845621 5.663564 6.590814 8.268684 9.346256 44 H 7.142187 8.295280 3.774003 4.624581 6.596623 45 H 7.947811 6.665731 7.467754 9.247816 11.186737 46 H 5.509366 4.938257 4.305987 5.913610 9.449615 47 H 9.680476 8.464436 8.834270 10.687375 13.290134 48 H 7.817137 7.195403 6.406404 7.993925 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426377 7.483058 0.000000 44 H 5.531122 4.165460 9.326990 0.000000 45 H 11.601973 9.282940 2.275948 10.376302 0.000000 46 H 8.397910 7.972780 4.767864 7.614296 4.292868 47 H 13.148663 11.233761 4.712731 11.635786 2.464321 48 H 10.445786 10.201594 6.321613 9.276779 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185053393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3442 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000003064 -0.000001659 2 9 0.000000031 -0.000002310 -0.000001003 3 9 0.000000126 0.000001187 -0.000001136 4 8 0.000000009 0.000001350 0.000000502 5 7 -0.000000040 -0.000001056 0.000002533 6 7 -0.000000070 -0.000000195 -0.000001090 7 7 -0.000000243 0.000000267 0.000003115 8 7 -0.000000134 -0.000001246 0.000004129 9 7 -0.000000005 0.000002636 0.000001227 10 6 0.000000006 -0.000000005 -0.000000192 11 6 0.000000146 -0.000000427 -0.000001696 12 6 -0.000000150 -0.000001414 0.000001017 13 6 0.000000103 0.000000344 -0.000000285 14 6 0.000000222 0.000001035 -0.000002779 15 6 0.000000098 -0.000000975 -0.000001552 16 6 -0.000000028 -0.000000897 -0.000000839 17 6 0.000000014 0.000001836 -0.000000255 18 6 0.000000038 -0.000001093 -0.000000982 19 6 0.000000080 -0.000000590 -0.000001090 20 6 0.000000053 0.000002129 -0.000000471 21 6 -0.000000462 -0.000001766 0.000002926 22 6 -0.000000014 -0.000002611 -0.000001136 23 6 0.000000036 0.000000891 -0.000000925 24 6 0.000000042 -0.000000299 -0.000000479 25 6 -0.000000308 0.000000115 0.000004284 26 6 0.000000066 -0.000001062 -0.000000496 27 6 0.000000057 0.000001228 0.000000035 28 6 0.000000104 -0.000000175 -0.000000394 29 6 0.000000268 0.000001993 0.000000562 30 6 0.000000101 0.000001248 0.000000373 31 6 -0.000000400 0.000001863 0.000001066 32 1 0.000000100 -0.000001361 -0.000002233 33 1 -0.000000111 -0.000001311 0.000001412 34 1 -0.000000062 -0.000002447 0.000000583 35 1 0.000000159 0.000001901 -0.000002285 36 1 0.000000194 0.000001441 -0.000003002 37 1 0.000000256 0.000000658 -0.000003918 38 1 -0.000000069 0.000001491 0.000001529 39 1 0.000000033 0.000002754 0.000000059 40 1 0.000000061 -0.000001555 -0.000001434 41 1 0.000000085 0.000003294 -0.000000354 42 1 -0.000000137 -0.000003025 0.000002402 43 1 0.000000022 -0.000003567 -0.000001132 44 1 -0.000000275 0.000000967 0.000005147 45 1 -0.000000001 -0.000002222 -0.000000979 46 1 -0.000000015 0.000001797 0.000000109 47 1 -0.000000077 -0.000000888 -0.000000188 48 1 -0.000000020 0.000003131 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000074 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.59D-11 DEPred=-4.04D-11 R=-6.42D-01 Trust test=-6.42D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-8.35327375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54920 0.45080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 0.00000 1.89678 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.810727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571585 2.611208 2 9 0 -3.549522 -0.897136 1.751073 3 9 0 -6.947294 -0.978518 -1.464776 4 8 0 -0.786412 0.288441 -1.238366 5 7 0 -2.180522 2.002253 0.773492 6 7 0 1.563256 -1.046937 0.241363 7 7 0 -1.974243 2.736712 -0.338694 8 7 0 -3.798861 3.473459 0.762289 9 7 0 8.678226 0.816122 -1.719459 10 6 0 -1.504054 -0.188474 -0.127711 11 6 0 -0.870762 -1.550160 0.279572 12 6 0 -1.369834 0.828197 1.031399 13 6 0 -2.977508 -0.400397 -0.488774 14 6 0 -0.778384 -2.495459 -0.920809 15 6 0 0.492170 -1.365277 0.895436 16 6 0 -3.933657 -0.749688 0.462332 17 6 0 -3.426576 -0.254416 -1.801823 18 6 0 2.659911 -0.941226 1.072558 19 6 0 -5.271457 -0.949379 0.170834 20 6 0 -4.760809 -0.446779 -2.148058 21 6 0 -3.278469 2.444673 1.407146 22 6 0 2.403257 -1.186822 2.393776 23 6 0 -5.659419 -0.790774 -1.151149 24 6 0 3.963368 -0.574836 0.487432 25 6 0 -2.968127 3.607890 -0.299660 26 6 0 5.148910 -0.668101 1.227478 27 6 0 4.018645 -0.123165 -0.836940 28 6 0 6.363534 -0.309290 0.665095 29 6 0 5.229493 0.236582 -1.409443 30 6 0 6.405821 0.145863 -0.657929 31 6 0 7.664671 0.517226 -1.246618 32 1 0 -1.528610 -1.982820 1.041191 33 1 0 -0.322142 1.130785 1.103930 34 1 0 -1.694222 0.405370 1.982310 35 1 0 -0.109016 -2.071954 -1.670139 36 1 0 -1.764319 -2.646625 -1.366343 37 1 0 -0.385593 -3.463919 -0.603924 38 1 0 -1.010273 1.228977 -1.350743 39 1 0 -2.700463 0.008104 -2.562259 40 1 0 -5.980414 -1.215609 0.944457 41 1 0 -5.107680 -0.334431 -3.168011 42 1 0 -3.645429 1.993843 2.318762 43 1 0 3.080918 -1.154963 3.233781 44 1 0 -3.090139 4.364770 -1.060796 45 1 0 5.128703 -1.036339 2.247672 46 1 0 3.098653 -0.057630 -1.406058 47 1 0 7.280431 -0.384393 1.238759 48 1 0 5.271331 0.588654 -2.434087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541216 4.239943 6.293879 0.000000 5 N 4.970446 3.352056 6.051194 2.988021 0.000000 6 N 2.561594 5.333119 8.680152 3.081196 4.857632 7 N 5.886847 4.478112 6.308901 2.866075 1.348681 8 N 7.036561 4.487980 5.890038 4.818901 2.187143 9 N 9.348778 12.825664 15.730304 9.491536 11.204201 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567240 2.871541 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168069 6.375928 2.801965 5.006602 15 C 1.746457 4.157709 7.814462 2.987083 4.300978 16 C 5.213294 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246549 9.936691 4.327769 5.673032 19 C 6.521842 2.337722 2.341901 4.861448 4.316156 20 C 7.363718 4.107708 2.351667 4.142936 4.603378 21 C 5.810719 3.370378 5.781561 4.225922 1.342661 22 C 1.716613 5.994377 10.117540 5.053993 5.814340 23 C 7.468287 3.589690 1.338742 4.991845 4.858803 24 C 3.983087 7.625234 11.091286 5.126796 6.668629 25 C 7.005982 4.983852 6.182750 4.081640 2.085677 26 C 4.704224 8.717186 12.396078 6.497954 7.813928 27 C 4.970674 8.035794 11.017151 4.839332 6.748375 28 C 6.078994 9.989674 13.496754 7.423083 8.851885 29 C 6.288892 9.399217 12.237388 6.018560 7.924085 30 C 6.759240 10.295630 13.424639 7.217025 8.900587 31 C 8.193569 11.693789 14.689941 8.454183 10.159428 32 H 2.793053 2.401401 6.053977 3.302403 4.046907 33 H 3.272986 3.866166 7.412155 2.532082 2.078995 34 H 3.201761 2.278625 6.433686 3.348216 2.061011 35 H 4.394179 4.992191 6.928190 2.493343 5.182821 36 H 4.823987 3.995741 5.445687 3.096336 5.134607 37 H 3.898094 4.705830 7.069244 3.826667 5.915918 38 H 5.159405 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920995 40 H 6.937534 2.580947 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437259 42 H 5.662982 2.947750 5.835444 4.871913 2.129291 43 H 2.453563 6.799090 11.075767 6.086030 6.610884 44 H 7.964199 5.983753 6.602391 4.685632 3.126261 45 H 4.431680 8.693536 12.633896 6.992573 8.051771 46 H 4.896169 7.407461 10.088238 3.904051 6.071511 47 H 6.783163 10.854182 14.494491 8.465389 9.768428 48 H 7.114333 9.875757 12.356795 6.181919 8.235104 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911933 12.996084 0.000000 10 C 3.206488 2.970237 4.412255 10.354791 0.000000 11 C 2.485787 4.469586 5.834683 10.038853 1.555997 12 C 3.569775 2.425880 3.601389 10.417814 1.547634 13 C 4.644313 3.297047 4.152895 11.783490 1.531778 14 C 2.988669 5.398570 6.898122 10.051462 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533102 16 C 5.509377 4.078717 4.235931 12.894633 2.562437 17 C 5.449873 3.632749 4.539859 12.152328 2.550115 18 C 1.380113 6.082289 7.829523 6.863217 4.398396 19 C 6.835772 4.971771 4.698920 14.187454 3.855052 20 C 6.786996 4.601452 4.976316 13.505046 3.841220 21 C 6.082161 2.198692 1.321003 12.465568 3.526726 22 C 2.314747 6.482517 7.927562 7.765675 4.756225 23 C 7.360145 5.165633 5.030567 14.438599 4.321718 24 C 2.458449 6.848655 8.758792 5.388414 5.515468 25 C 6.518707 1.322225 1.354963 12.060155 4.072524 26 C 3.738028 8.048911 9.870741 4.831503 6.806505 27 C 2.836376 6.658969 8.752522 4.834542 5.568436 28 C 4.875074 8.933323 10.844026 3.508624 7.908355 29 C 4.220649 7.700063 9.833868 3.510802 6.867617 30 C 5.067735 8.777238 10.827070 2.596134 7.934674 31 C 6.472091 9.932730 12.007813 1.157675 9.263665 32 H 3.327948 4.937272 5.916317 10.937768 2.141638 33 H 3.006862 2.718383 4.206235 9.438070 2.157383 34 H 3.968784 3.301610 3.915499 11.020865 2.200229 35 H 2.738794 5.326828 7.091069 9.249813 2.805835 36 H 4.026969 5.484565 6.791602 11.007363 2.764861 37 H 3.217813 6.406402 7.851379 10.085433 3.493748 38 H 3.786507 2.055906 4.156780 9.704298 1.936180 39 H 5.210825 3.594015 4.926234 11.438433 2.719753 40 H 7.578241 5.772064 5.174912 15.036625 4.716179 41 H 7.525481 5.220669 5.626748 13.909467 4.717079 42 H 6.379053 3.225955 2.153001 13.021778 3.915766 43 H 3.357013 7.311797 8.652279 7.729788 5.766776 44 H 7.255086 2.101720 2.149503 12.309393 4.911043 45 H 4.091186 8.448494 10.111678 5.636386 7.096111 46 H 2.459709 5.889133 8.046491 5.656261 4.778724 47 H 5.841221 9.893364 11.741412 3.485128 8.892289 48 H 4.856234 7.842396 10.040284 3.488462 7.199246 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541658 3.664613 1.395375 3.579299 4.885262 18 C 3.669506 4.401294 5.874584 4.267438 2.215918 19 C 4.442845 4.372986 2.449217 4.875423 5.823866 20 C 4.716280 4.820085 2.436296 4.643591 6.140055 21 C 4.798663 2.529243 3.432129 6.006222 5.384727 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175278 6.508503 24 C 4.935917 5.541430 7.011360 5.306238 3.583362 25 C 5.598207 3.471736 4.012756 6.513960 6.175297 26 C 6.157354 6.691141 8.309985 6.564084 4.720332 27 C 5.214328 5.781996 7.010295 5.352224 4.120679 28 C 7.350063 7.825154 9.412480 7.635537 5.970015 29 C 6.577106 7.061078 8.283009 6.617961 5.506419 30 C 7.530210 7.986252 9.400738 7.658884 6.298235 31 C 8.913863 9.322464 10.708517 8.970374 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756333 3.746039 39 H 3.721826 3.918864 2.131423 3.557607 4.902522 40 H 5.163578 5.044021 3.425809 5.672596 6.474500 41 H 5.596006 5.740926 3.423491 5.335049 6.995181 42 H 4.941359 2.862581 3.749768 6.234469 5.516273 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458221 4.454670 4.800699 7.240618 7.035142 45 H 6.334904 6.869264 8.579231 6.860174 4.840886 46 H 4.563469 5.166552 6.154562 4.605421 3.714912 47 H 8.289813 8.737303 10.402401 8.606094 6.867350 48 H 7.047253 7.494801 8.532632 6.957070 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394979 4.195771 6.844020 4.125537 4.816358 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743038 1.474997 9.247838 9.114465 25 C 4.527843 4.169421 7.365612 5.127903 4.803189 26 C 9.115105 9.104217 2.508728 10.477579 10.471187 27 C 8.082064 7.508631 2.482250 9.381057 8.882712 28 C 10.308599 10.096284 3.779179 11.663062 11.475353 29 C 9.404233 8.678858 3.761690 10.685211 10.040850 30 C 10.438478 9.906804 4.267106 11.757773 11.281194 31 C 11.791811 11.131912 5.705549 13.095935 12.495377 32 H 2.764045 3.830455 4.316203 3.979249 4.793521 33 H 4.121998 4.472102 3.631370 5.449171 5.724150 34 H 2.942714 4.213791 4.647519 4.232423 5.214409 35 H 4.574243 3.785101 4.058065 5.594653 4.950634 36 H 3.412983 2.945404 5.332020 4.188505 3.798599 37 H 4.592681 4.580770 4.295307 5.549309 5.534438 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325112 4.699126 7.065759 3.990003 5.210873 43 H 7.553108 8.277426 2.212198 8.898656 9.537211 44 H 5.402696 4.690330 8.109738 5.874967 5.208098 45 H 9.240995 9.497506 2.735850 10.605854 10.838472 46 H 7.309119 6.540182 2.667728 8.563909 7.903995 47 H 11.246869 11.131130 4.656919 12.609900 12.508632 48 H 9.742290 8.761513 4.632128 10.968205 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762554 8.816467 0.000000 24 C 7.899843 2.538232 9.763689 0.000000 25 C 2.088677 7.687368 5.226503 8.133900 0.000000 26 C 8.985675 3.027859 11.067651 1.400670 9.300674 27 C 8.054662 3.765418 9.706150 1.400365 7.938792 28 C 10.055007 4.409331 12.168894 2.421337 10.166363 29 C 9.230073 4.947541 10.940319 2.420662 8.932990 30 C 10.165360 5.206676 12.111589 2.792281 9.999245 31 C 11.424089 6.621082 13.388479 4.230741 11.113295 32 H 4.774790 4.233518 4.826066 5.696569 5.926730 33 H 3.249324 3.803000 6.104449 4.653473 3.886817 34 H 2.645640 4.415168 5.193469 5.933278 4.133565 35 H 6.317834 4.859051 5.719942 4.845698 6.504871 36 H 5.992179 5.799846 4.319988 6.366726 6.458012 37 H 6.879287 4.684982 5.937879 5.333978 7.534755 38 H 3.772079 5.613349 5.072849 5.600869 3.255333 39 H 4.693307 7.213742 3.374146 7.351671 4.260218 40 H 4.572992 8.508072 2.162196 9.974882 5.821327 41 H 5.656986 9.384786 2.140186 9.782840 5.324192 42 H 1.081181 6.834388 4.883701 8.236849 3.149606 43 H 7.532316 1.079745 9.785384 2.942398 8.471182 44 H 3.132567 8.540002 5.760990 8.749210 1.080316 45 H 9.138078 2.733504 11.313526 2.160888 9.675558 46 H 7.405627 4.024598 8.792401 2.144887 7.173979 47 H 10.932627 5.075902 13.164974 3.406416 11.105764 48 H 9.555049 5.889518 11.091891 3.405840 9.031070 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808264 6.144732 8.076391 7.523517 8.388892 33 H 5.760527 4.917500 6.853077 6.159326 7.024223 34 H 6.967823 6.392524 8.195927 7.711699 8.523433 35 H 6.165450 4.639998 7.103113 5.822112 6.956033 36 H 7.644292 6.331729 8.697809 7.564929 8.663200 37 H 6.465396 5.532833 7.557301 6.772869 7.691342 38 H 6.941301 5.232810 7.797621 6.318463 7.526725 39 H 8.742540 6.938325 9.626660 8.016569 9.304293 40 H 11.146377 10.215086 12.380327 11.546069 12.563442 41 H 11.163749 9.421694 12.094712 10.501226 11.793723 42 H 9.252958 8.554426 10.402806 9.785280 10.644404 43 H 2.922136 4.302873 4.253103 5.302104 5.281339 44 H 9.922092 8.409904 10.686321 9.294071 10.398786 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348097 3.339766 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204477 3.061781 4.242454 4.689392 0.000000 36 H 9.946363 2.508470 4.738244 4.531343 1.778360 37 H 9.003850 2.491295 4.902254 4.834513 1.775070 38 H 8.704716 4.038027 2.551193 3.500765 3.436629 39 H 10.460694 4.280405 4.511957 4.671557 3.440655 40 H 13.928096 4.518465 6.127563 4.698527 6.484038 41 H 12.944111 5.765788 6.580099 6.222926 5.499931 42 H 11.950342 4.682623 3.642103 2.538436 6.704346 43 H 6.624272 5.171126 4.619711 5.177140 5.921570 44 H 11.423837 6.866485 4.775616 5.185165 7.119677 45 H 4.588546 6.831635 5.976310 6.978627 6.622344 46 H 4.604824 5.577361 4.406156 5.887874 3.796892 47 H 2.671638 8.955066 7.753262 9.039966 8.118712 48 H 2.672688 8.057868 6.640664 8.249672 6.050668 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058458 4.609624 2.411440 0.000000 40 H 5.016280 6.225304 5.995519 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217115 6.996842 4.581957 5.353549 4.200173 43 H 6.845621 5.663564 6.590818 8.268686 9.346251 44 H 7.142186 8.295280 3.774005 4.624584 6.596618 45 H 7.947822 6.665748 7.467749 9.247817 11.186732 46 H 5.509353 4.938238 4.306006 5.913617 9.449619 47 H 9.680484 8.464448 8.834266 10.687377 13.290130 48 H 7.817127 7.195389 6.406418 7.993933 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426377 7.483046 0.000000 44 H 5.531123 4.165460 9.326993 0.000000 45 H 11.601975 9.282911 2.275941 10.376285 0.000000 46 H 8.397916 7.972795 4.767868 7.614327 4.292868 47 H 13.148665 11.233736 4.712728 11.635774 2.464320 48 H 10.445793 10.201605 6.321617 9.276808 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183760094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2278 1869. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000177 -0.000003000 -0.000001664 2 9 0.000000008 -0.000002315 -0.000001015 3 9 0.000000080 0.000001184 -0.000001145 4 8 -0.000000002 0.000001406 0.000000501 5 7 -0.000000063 -0.000000876 0.000002511 6 7 0.000000109 -0.000000182 -0.000001199 7 7 -0.000000362 0.000000241 0.000003439 8 7 -0.000000488 -0.000001194 0.000004172 9 7 0.000000019 0.000002685 0.000001231 10 6 -0.000000065 0.000000059 -0.000000203 11 6 0.000000115 -0.000000442 -0.000001700 12 6 -0.000000192 -0.000001301 0.000001054 13 6 0.000000032 0.000000308 -0.000000348 14 6 0.000000219 0.000001045 -0.000002769 15 6 -0.000000105 -0.000001065 -0.000001451 16 6 0.000000078 -0.000000833 -0.000000927 17 6 0.000000075 0.000001817 -0.000000131 18 6 0.000000199 -0.000001113 -0.000000796 19 6 0.000000105 -0.000000606 -0.000001011 20 6 0.000000115 0.000002140 -0.000000487 21 6 -0.000000191 -0.000002107 0.000002926 22 6 -0.000000052 -0.000002571 -0.000001272 23 6 0.000000024 0.000000870 -0.000000955 24 6 0.000000004 -0.000000296 -0.000000479 25 6 0.000000017 0.000000129 0.000003980 26 6 -0.000000071 -0.000001133 -0.000000531 27 6 0.000000003 0.000001235 0.000000185 28 6 0.000000117 -0.000000312 -0.000000168 29 6 -0.000000037 0.000002059 0.000000418 30 6 -0.000000046 0.000001200 0.000000530 31 6 0.000000018 0.000001914 0.000000838 32 1 0.000000130 -0.000001361 -0.000002238 33 1 -0.000000118 -0.000001367 0.000001423 34 1 -0.000000028 -0.000002431 0.000000538 35 1 0.000000161 0.000001897 -0.000002294 36 1 0.000000210 0.000001445 -0.000002997 37 1 0.000000261 0.000000638 -0.000003910 38 1 -0.000000062 0.000001409 0.000001522 39 1 0.000000008 0.000002759 0.000000073 40 1 0.000000035 -0.000001559 -0.000001427 41 1 0.000000072 0.000003291 -0.000000361 42 1 -0.000000161 -0.000003000 0.000002383 43 1 -0.000000022 -0.000003553 -0.000001194 44 1 -0.000000320 0.000001020 0.000005138 45 1 0.000000014 -0.000002275 -0.000001026 46 1 -0.000000009 0.000001864 0.000000122 47 1 -0.000000017 -0.000000943 -0.000000219 48 1 0.000000007 0.000003219 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005138 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000049 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.77D-11 DEPred=-1.81D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.39421623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54817 0.45183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 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3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02368 0.00000 0.00000 -0.00000 0.00000 0.02368 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 -0.00000 0.00000 -3.11827 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.452902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571581 2.611210 2 9 0 -3.549523 -0.897136 1.751074 3 9 0 -6.947293 -0.978519 -1.464778 4 8 0 -0.786411 0.288441 -1.238364 5 7 0 -2.180523 2.002253 0.773493 6 7 0 1.563256 -1.046937 0.241364 7 7 0 -1.974242 2.736714 -0.338693 8 7 0 -3.798865 3.473456 0.762284 9 7 0 8.678225 0.816121 -1.719460 10 6 0 -1.504054 -0.188474 -0.127710 11 6 0 -0.870762 -1.550159 0.279574 12 6 0 -1.369834 0.828198 1.031400 13 6 0 -2.977508 -0.400397 -0.488773 14 6 0 -0.778384 -2.495460 -0.920806 15 6 0 0.492170 -1.365276 0.895437 16 6 0 -3.933658 -0.749688 0.462332 17 6 0 -3.426575 -0.254417 -1.801822 18 6 0 2.659911 -0.941225 1.072558 19 6 0 -5.271457 -0.949379 0.170833 20 6 0 -4.760807 -0.446780 -2.148058 21 6 0 -3.278473 2.444671 1.407142 22 6 0 2.403258 -1.186819 2.393777 23 6 0 -5.659418 -0.790775 -1.151150 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968127 3.607889 -0.299662 26 6 0 5.148912 -0.668109 1.227475 27 6 0 4.018644 -0.123158 -0.836938 28 6 0 6.363536 -0.309298 0.665091 29 6 0 5.229492 0.236589 -1.409441 30 6 0 6.405822 0.145862 -0.657930 31 6 0 7.664671 0.517225 -1.246619 32 1 0 -1.528610 -1.982819 1.041194 33 1 0 -0.322143 1.130786 1.103932 34 1 0 -1.694223 0.405371 1.982312 35 1 0 -0.109017 -2.071955 -1.670137 36 1 0 -1.764319 -2.646626 -1.366340 37 1 0 -0.385592 -3.463919 -0.603921 38 1 0 -1.010272 1.228977 -1.350741 39 1 0 -2.700461 0.008103 -2.562258 40 1 0 -5.980414 -1.215610 0.944456 41 1 0 -5.107677 -0.334432 -3.168011 42 1 0 -3.645434 1.993840 2.318757 43 1 0 3.080919 -1.154959 3.233782 44 1 0 -3.090138 4.364770 -1.060799 45 1 0 5.128705 -1.036353 2.247666 46 1 0 3.098651 -0.057617 -1.406054 47 1 0 7.280434 -0.384407 1.238753 48 1 0 5.271329 0.588666 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970445 3.352057 6.051195 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081195 4.857633 7 N 5.886845 4.478113 6.308903 2.866076 1.348681 8 N 7.036561 4.487979 5.890033 4.818899 2.187143 9 N 9.348778 12.825665 15.730303 9.491535 11.204202 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168068 6.375927 2.801966 5.006602 15 C 1.746457 4.157710 7.814462 2.987082 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246551 9.936692 4.327768 5.673033 19 C 6.521844 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107708 2.351667 4.142936 4.603379 21 C 5.810720 3.370376 5.781557 4.225920 1.342661 22 C 1.716613 5.994379 10.117541 5.053991 5.814340 23 C 7.468288 3.589690 1.338742 4.991845 4.858804 24 C 3.983087 7.625235 11.091286 5.126795 6.668630 25 C 7.005981 4.983853 6.182749 4.081639 2.085677 26 C 4.704224 8.717188 12.396078 6.497954 7.813933 27 C 4.970673 8.035795 11.017150 4.839330 6.748372 28 C 6.078994 9.989677 13.496754 7.423084 8.851890 29 C 6.288892 9.399217 12.237387 6.018558 7.924083 30 C 6.759239 10.295631 13.424638 7.217025 8.900588 31 C 8.193568 11.693790 14.689940 8.454182 10.159429 32 H 2.793053 2.401401 6.053978 3.302403 4.046907 33 H 3.272984 3.866166 7.412155 2.532082 2.078995 34 H 3.201762 2.278625 6.433686 3.348215 2.061011 35 H 4.394179 4.992190 6.928189 2.493343 5.182821 36 H 4.823987 3.995740 5.445685 3.096337 5.134607 37 H 3.898094 4.705829 7.069244 3.826667 5.915918 38 H 5.159404 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920995 40 H 6.937536 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437259 42 H 5.662984 2.947746 5.835437 4.871911 2.129291 43 H 2.453563 6.799092 11.075768 6.086028 6.610883 44 H 7.964198 5.983754 6.602392 4.685631 3.126261 45 H 4.431680 8.693540 12.633896 6.992574 8.051778 46 H 4.896169 7.407460 10.088236 3.904047 6.071504 47 H 6.783163 10.854185 14.494491 8.465390 9.768435 48 H 7.114333 9.875757 12.356793 6.181916 8.235099 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911932 12.996086 0.000000 10 C 3.206488 2.970238 4.412253 10.354791 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569776 2.425880 3.601389 10.417816 1.547634 13 C 4.644313 3.297048 4.152891 11.783489 1.531778 14 C 2.988668 5.398571 6.898119 10.051462 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533102 16 C 5.509378 4.078719 4.235928 12.894634 2.562437 17 C 5.449873 3.632751 4.539854 12.152326 2.550115 18 C 1.380113 6.082289 7.829525 6.863217 4.398396 19 C 6.835773 4.971773 4.698917 14.187453 3.855052 20 C 6.786995 4.601454 4.976311 13.505044 3.841220 21 C 6.082162 2.198692 1.321003 12.465570 3.526724 22 C 2.314747 6.482515 7.927563 7.765675 4.756225 23 C 7.360145 5.165636 5.030563 14.438598 4.321718 24 C 2.458449 6.848654 8.758794 5.388414 5.515468 25 C 6.518707 1.322225 1.354963 12.060154 4.072524 26 C 3.738028 8.048914 9.870748 4.831503 6.806506 27 C 2.836377 6.658964 8.752519 4.834542 5.568435 28 C 4.875074 8.933325 10.844033 3.508624 7.908356 29 C 4.220649 7.700059 9.833866 3.510802 6.867616 30 C 5.067735 8.777237 10.827073 2.596134 7.934674 31 C 6.472091 9.932729 12.007816 1.157675 9.263665 32 H 3.327948 4.937273 5.916315 10.937768 2.141638 33 H 3.006863 2.718382 4.206236 9.438071 2.157383 34 H 3.968786 3.301610 3.915499 11.020867 2.200229 35 H 2.738794 5.326828 7.091067 9.249813 2.805835 36 H 4.026968 5.484567 6.791599 11.007364 2.764861 37 H 3.217813 6.406403 7.851377 10.085433 3.493748 38 H 3.786506 2.055906 4.156779 9.704297 1.936180 39 H 5.210824 3.594016 4.926229 11.438431 2.719753 40 H 7.578242 5.772066 5.174909 15.036625 4.716179 41 H 7.525480 5.220671 5.626742 13.909464 4.717079 42 H 6.379055 3.225955 2.153001 13.021782 3.915764 43 H 3.357013 7.311795 8.652280 7.729787 5.766776 44 H 7.255085 2.101720 2.149503 12.309391 4.911043 45 H 4.091185 8.448500 10.111689 5.636386 7.096113 46 H 2.459711 5.889124 8.046483 5.656261 4.778722 47 H 5.841220 9.893369 11.741422 3.485127 8.892291 48 H 4.856235 7.842389 10.040278 3.488462 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489375 17 C 3.541658 3.664613 1.395375 3.579299 4.885262 18 C 3.669506 4.401295 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716280 4.820085 2.436296 4.643590 6.140055 21 C 4.798661 2.529243 3.432125 6.006220 5.384727 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175278 6.508503 24 C 4.935917 5.541431 7.011360 5.306237 3.583362 25 C 5.598207 3.471736 4.012756 6.513959 6.175297 26 C 6.157353 6.691146 8.309986 6.564081 4.720331 27 C 5.214328 5.781995 7.010293 5.352226 4.120679 28 C 7.350063 7.825157 9.412480 7.635535 5.970015 29 C 6.577107 7.061077 8.283008 6.617963 5.506419 30 C 7.530210 7.986253 9.400738 7.658884 6.298234 31 C 8.913863 9.322465 10.708516 8.970374 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016091 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721826 3.918864 2.131423 3.557607 4.902522 40 H 5.163578 5.044022 3.425809 5.672595 6.474500 41 H 5.596007 5.740926 3.423491 5.335049 6.995180 42 H 4.941357 2.862581 3.749763 6.234466 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458221 4.454670 4.800699 7.240618 7.035141 45 H 6.334903 6.869270 8.579233 6.860169 4.840885 46 H 4.563470 5.166547 6.154560 4.605426 3.714912 47 H 8.289813 8.737308 10.402402 8.606090 6.867350 48 H 7.047254 7.494798 8.532630 6.957073 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394976 4.195767 6.844022 4.125533 4.816353 22 C 6.639131 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743037 1.474997 9.247839 9.114464 25 C 4.527843 4.169420 7.365612 5.127903 4.803188 26 C 9.115106 9.104217 2.508728 10.477580 10.471186 27 C 8.082063 7.508630 2.482250 9.381056 8.882710 28 C 10.308601 10.096284 3.779179 11.663063 11.475353 29 C 9.404233 8.678856 3.761690 10.685210 10.040848 30 C 10.438478 9.906803 4.267106 11.757773 11.281193 31 C 11.791811 11.131910 5.705548 13.095934 12.495376 32 H 2.764046 3.830456 4.316203 3.979250 4.793522 33 H 4.121998 4.472102 3.631371 5.449171 5.724150 34 H 2.942714 4.213791 4.647521 4.232423 5.214409 35 H 4.574242 3.785100 4.058065 5.594652 4.950632 36 H 3.412982 2.945404 5.332020 4.188503 3.798598 37 H 4.592681 4.580770 4.295307 5.549308 5.534437 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325106 4.699121 7.065762 3.989996 5.210866 43 H 7.553110 8.277425 2.212197 8.898657 9.537211 44 H 5.402697 4.690329 8.109738 5.874968 5.208098 45 H 9.240997 9.497506 2.735850 10.605856 10.838471 46 H 7.309117 6.540179 2.667728 8.563908 7.903993 47 H 11.246871 11.131129 4.656919 12.609901 12.508632 48 H 9.742289 8.761511 4.632128 10.968204 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762549 8.816468 0.000000 24 C 7.899845 2.538232 9.763688 0.000000 25 C 2.088677 7.687367 5.226502 8.133901 0.000000 26 C 8.985682 3.027860 11.067651 1.400670 9.300679 27 C 8.054660 3.765417 9.706149 1.400365 7.938788 28 C 10.055014 4.409331 12.168894 2.421337 10.166368 29 C 9.230072 4.947540 10.940318 2.420662 8.932986 30 C 10.165363 5.206675 12.111588 2.792281 9.999245 31 C 11.424092 6.621081 13.388478 4.230741 11.113295 32 H 4.774789 4.233518 4.826067 5.696569 5.926730 33 H 3.249325 3.802999 6.104449 4.653475 3.886818 34 H 2.645640 4.415169 5.193469 5.933280 4.133565 35 H 6.317832 4.859052 5.719941 4.845698 6.504871 36 H 5.992176 5.799846 4.319987 6.366725 6.458012 37 H 6.879285 4.684982 5.937878 5.333977 7.534755 38 H 3.772077 5.613348 5.072849 5.600868 3.255332 39 H 4.693303 7.213741 3.374146 7.351670 4.260216 40 H 4.572989 8.508074 2.162195 9.974883 5.821327 41 H 5.656981 9.384786 2.140186 9.782839 5.324190 42 H 1.081181 6.834391 4.883695 8.236852 3.149607 43 H 7.532318 1.079745 9.785385 2.942397 8.471181 44 H 3.132568 8.540001 5.760990 8.749210 1.080316 45 H 9.138088 2.733506 11.313526 2.160888 9.675566 46 H 7.405621 4.024597 8.792399 2.144887 7.173969 47 H 10.932637 5.075903 13.164974 3.406416 11.105771 48 H 9.555044 5.889517 11.091889 3.405840 9.031063 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760532 4.917498 6.853081 6.159325 7.024225 34 H 6.967828 6.392524 8.195932 7.711699 8.523435 35 H 6.165448 4.640001 7.103111 5.822114 6.956033 36 H 7.644290 6.331731 8.697807 7.564931 8.663200 37 H 6.465392 5.532836 7.557298 6.772872 7.691342 38 H 6.941302 5.232806 7.797622 6.318460 7.526724 39 H 8.742539 6.938323 9.626659 8.016567 9.304291 40 H 11.146378 10.215086 12.380329 11.546069 12.563442 41 H 11.163748 9.421692 12.094711 10.501224 11.793721 42 H 9.252967 8.554425 10.402814 9.785280 10.644409 43 H 2.922137 4.302871 4.253103 5.302102 5.281338 44 H 9.922097 8.409898 10.686325 9.294066 10.398785 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875050 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348098 3.339765 0.000000 34 H 9.900879 2.572271 1.783362 0.000000 35 H 8.204477 3.061781 4.242455 4.689392 0.000000 36 H 9.946363 2.508469 4.738244 4.531342 1.778360 37 H 9.003850 2.491295 4.902254 4.834513 1.775070 38 H 8.704715 4.038027 2.551193 3.500765 3.436630 39 H 10.460692 4.280406 4.511957 4.671557 3.440655 40 H 13.928097 4.518466 6.127564 4.698527 6.484037 41 H 12.944109 5.765788 6.580099 6.222926 5.499929 42 H 11.950347 4.682620 3.642105 2.538436 6.704343 43 H 6.624272 5.171126 4.619710 5.177141 5.921570 44 H 11.423836 6.866486 4.775616 5.185165 7.119677 45 H 4.588546 6.831633 5.976317 6.978634 6.622340 46 H 4.604824 5.577362 4.406150 5.887870 3.796897 47 H 2.671638 8.955065 7.753268 9.039972 8.118709 48 H 2.672688 8.057869 6.640661 8.249670 6.050672 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058459 4.609625 2.411440 0.000000 40 H 5.016278 6.225303 5.995519 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217110 6.996839 4.581956 5.353544 4.200167 43 H 6.845621 5.663564 6.590815 8.268685 9.346253 44 H 7.142186 8.295280 3.774004 4.624583 6.596619 45 H 7.947818 6.665741 7.467751 9.247816 11.186735 46 H 5.509358 4.938245 4.305999 5.913614 9.449617 47 H 9.680480 8.464443 8.834268 10.687376 13.290132 48 H 7.817131 7.195394 6.406414 7.993930 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426377 7.483050 0.000000 44 H 5.531122 4.165460 9.326991 0.000000 45 H 11.601974 9.282923 2.275944 10.376293 0.000000 46 H 8.397913 7.972790 4.767866 7.614316 4.292868 47 H 13.148664 11.233747 4.712729 11.635780 2.464321 48 H 10.445790 10.201601 6.321615 9.276798 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184423063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2655 204. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 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 0.000000205 -0.000003013 -0.000001728 2 9 0.000000008 -0.000002309 -0.000001035 3 9 0.000000036 0.000001169 -0.000001156 4 8 -0.000000023 0.000001470 0.000000478 5 7 -0.000000220 -0.000000808 0.000002327 6 7 0.000000079 -0.000000178 -0.000001237 7 7 -0.000000393 0.000000088 0.000003538 8 7 -0.000000560 -0.000001062 0.000004260 9 7 0.000000002 0.000002638 0.000001231 10 6 -0.000000095 0.000000050 -0.000000145 11 6 0.000000095 -0.000000417 -0.000001706 12 6 -0.000000205 -0.000001226 0.000001088 13 6 -0.000000054 0.000000282 -0.000000406 14 6 0.000000193 0.000001020 -0.000002784 15 6 -0.000000123 -0.000001063 -0.000001372 16 6 0.000000179 -0.000000826 -0.000000949 17 6 0.000000131 0.000001811 -0.000000061 18 6 0.000000200 -0.000001097 -0.000000689 19 6 0.000000099 -0.000000612 -0.000000990 20 6 0.000000137 0.000002147 -0.000000519 21 6 0.000000092 -0.000002269 0.000003006 22 6 -0.000000061 -0.000002603 -0.000001249 23 6 0.000000039 0.000000898 -0.000000942 24 6 0.000000006 -0.000000304 -0.000000481 25 6 0.000000116 0.000000075 0.000003897 26 6 0.000000018 -0.000001065 -0.000000529 27 6 0.000000026 0.000001219 0.000000085 28 6 0.000000060 -0.000000262 -0.000000196 29 6 0.000000052 0.000002007 0.000000460 30 6 -0.000000005 0.000001198 0.000000497 31 6 -0.000000078 0.000001952 0.000000892 32 1 0.000000140 -0.000001354 -0.000002241 33 1 -0.000000158 -0.000001364 0.000001423 34 1 -0.000000022 -0.000002432 0.000000520 35 1 0.000000171 0.000001904 -0.000002296 36 1 0.000000223 0.000001444 -0.000002993 37 1 0.000000264 0.000000637 -0.000003914 38 1 -0.000000034 0.000001392 0.000001513 39 1 -0.000000010 0.000002748 0.000000079 40 1 0.000000031 -0.000001562 -0.000001414 41 1 0.000000061 0.000003290 -0.000000372 42 1 -0.000000195 -0.000002951 0.000002378 43 1 -0.000000022 -0.000003561 -0.000001209 44 1 -0.000000356 0.000001045 0.000005122 45 1 0.000000008 -0.000002242 -0.000001002 46 1 -0.000000010 0.000001828 0.000000102 47 1 -0.000000042 -0.000000911 -0.000000203 48 1 -0.000000003 0.000003178 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005122 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000056 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.91D-11 DEPred=-6.45D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.65354135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66345 0.33655 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 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03556 -0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 -0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 -0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94769 -0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92828 0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 0.00000 0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 0.00000 0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 0.00000 0.00000 -0.00000 -0.00000 1.05926 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-3.13642 0.00000 -0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 0.00000 -0.00000 0.00000 0.00000 0.00601 D86 -3.12533 0.00000 -0.00000 -0.00000 -0.00000 -3.12533 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00684 -0.00000 -0.00000 0.00000 -0.00000 0.00684 D89 -2.95278 -0.00000 -0.00000 0.00000 -0.00000 -2.95279 D90 0.18917 -0.00000 -0.00000 0.00000 -0.00000 0.18916 D91 0.19857 -0.00000 -0.00000 0.00000 -0.00000 0.19857 D92 -2.94266 -0.00000 -0.00000 0.00000 -0.00000 -2.94266 D93 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02368 -0.00000 -0.00000 -0.00000 -0.00000 0.02368 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11827 -0.00000 -0.00000 0.00000 -0.00000 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.613326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571579 2.611208 2 9 0 -3.549522 -0.897134 1.751073 3 9 0 -6.947293 -0.978522 -1.464777 4 8 0 -0.786412 0.288444 -1.238365 5 7 0 -2.180524 2.002254 0.773494 6 7 0 1.563256 -1.046936 0.241363 7 7 0 -1.974249 2.736713 -0.338693 8 7 0 -3.798867 3.473456 0.762290 9 7 0 8.678229 0.816115 -1.719459 10 6 0 -1.504055 -0.188472 -0.127711 11 6 0 -0.870761 -1.550157 0.279572 12 6 0 -1.369834 0.828199 1.031399 13 6 0 -2.977508 -0.400396 -0.488774 14 6 0 -0.778383 -2.495457 -0.920809 15 6 0 0.492171 -1.365274 0.895436 16 6 0 -3.933657 -0.749687 0.462332 17 6 0 -3.426576 -0.254417 -1.801823 18 6 0 2.659911 -0.941224 1.072558 19 6 0 -5.271456 -0.949380 0.170833 20 6 0 -4.760808 -0.446782 -2.148059 21 6 0 -3.278471 2.444672 1.407148 22 6 0 2.403257 -1.186817 2.393776 23 6 0 -5.659418 -0.790777 -1.151150 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968134 3.607888 -0.299660 26 6 0 5.148912 -0.668107 1.227477 27 6 0 4.018646 -0.123162 -0.836939 28 6 0 6.363536 -0.309297 0.665093 29 6 0 5.229495 0.236584 -1.409442 30 6 0 6.405824 0.145859 -0.657929 31 6 0 7.664674 0.517220 -1.246618 32 1 0 -1.528609 -1.982818 1.041191 33 1 0 -0.322143 1.130788 1.103929 34 1 0 -1.694221 0.405372 1.982311 35 1 0 -0.109016 -2.071951 -1.670139 36 1 0 -1.764318 -2.646623 -1.366343 37 1 0 -0.385590 -3.463916 -0.603925 38 1 0 -1.010275 1.228979 -1.350743 39 1 0 -2.700462 0.008103 -2.562259 40 1 0 -5.980414 -1.215610 0.944457 41 1 0 -5.107678 -0.334435 -3.168012 42 1 0 -3.645429 1.993842 2.318765 43 1 0 3.080918 -1.154957 3.233782 44 1 0 -3.090149 4.364767 -1.060797 45 1 0 5.128704 -1.036348 2.247669 46 1 0 3.098654 -0.057622 -1.406056 47 1 0 7.280434 -0.384405 1.238756 48 1 0 5.271333 0.588658 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970443 3.352054 6.051195 2.988021 0.000000 6 N 2.561594 5.333120 8.680153 3.081197 4.857635 7 N 5.886845 4.478108 6.308899 2.866075 1.348681 8 N 7.036558 4.487975 5.890036 4.818901 2.187143 9 N 9.348778 12.825666 15.730306 9.491539 11.204207 10 C 3.804039 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567238 2.871540 6.372063 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168070 6.375927 2.801965 5.006602 15 C 1.746457 4.157710 7.814461 2.987083 4.300978 16 C 5.213294 1.352832 3.584427 3.724949 3.277724 17 C 6.213511 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246550 9.936692 4.327770 5.673034 19 C 6.521842 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107707 2.351667 4.142936 4.603380 21 C 5.810716 3.370374 5.781562 4.225922 1.342661 22 C 1.716613 5.994378 10.117540 5.053992 5.814339 23 C 7.468286 3.589690 1.338742 4.991845 4.858804 24 C 3.983087 7.625235 11.091287 5.126798 6.668633 25 C 7.005980 4.983848 6.182747 4.081640 2.085677 26 C 4.704224 8.717187 12.396078 6.497956 7.813934 27 C 4.970674 8.035796 11.017152 4.839333 6.748378 28 C 6.078994 9.989676 13.496755 7.423086 8.851892 29 C 6.288892 9.399219 12.237390 6.018562 7.924089 30 C 6.759239 10.295632 13.424640 7.217028 8.900592 31 C 8.193568 11.693791 14.689943 8.454186 10.159434 32 H 2.793053 2.401402 6.053976 3.302403 4.046907 33 H 3.272985 3.866166 7.412156 2.532081 2.078995 34 H 3.201758 2.278626 6.433689 3.348215 2.061010 35 H 4.394180 4.992191 6.928189 2.493343 5.182821 36 H 4.823988 3.995742 5.445685 3.096336 5.134607 37 H 3.898095 4.705831 7.069243 3.826667 5.915918 38 H 5.159405 4.537554 6.335160 0.973319 2.545549 39 H 6.413111 4.488339 4.495939 2.344115 3.920997 40 H 6.937534 2.580948 2.606813 5.831342 4.982272 41 H 8.317333 5.190557 2.588443 4.773348 5.437261 42 H 5.662978 2.947747 5.835447 4.871913 2.129291 43 H 2.453563 6.799090 11.075766 6.086029 6.610883 44 H 7.964197 5.983748 6.602386 4.685632 3.126261 45 H 4.431680 8.693538 12.633896 6.992576 8.051778 46 H 4.896169 7.407462 10.088238 3.904052 6.071511 47 H 6.783163 10.854184 14.494491 8.465392 9.768436 48 H 7.114333 9.875759 12.356797 6.181921 8.235107 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911943 12.996094 0.000000 10 C 3.206489 2.970236 4.412254 10.354794 0.000000 11 C 2.485787 4.469585 5.834682 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417818 1.547634 13 C 4.644314 3.297045 4.152893 11.783492 1.531777 14 C 2.988668 5.398569 6.898120 10.051461 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533102 16 C 5.509378 4.078714 4.235927 12.894635 2.562437 17 C 5.449874 3.632748 4.539859 12.152330 2.550115 18 C 1.380113 6.082293 7.829526 6.863217 4.398397 19 C 6.835773 4.971768 4.698917 14.187456 3.855052 20 C 6.786996 4.601451 4.976316 13.505048 3.841220 21 C 6.082163 2.198691 1.321003 12.465575 3.526726 22 C 2.314747 6.482517 7.927562 7.765675 4.756225 23 C 7.360146 5.165631 5.030565 14.438601 4.321718 24 C 2.458449 6.848661 8.758797 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060166 4.072523 26 C 3.738028 8.048919 9.870749 4.831503 6.806507 27 C 2.836376 6.658973 8.752526 4.834542 5.568437 28 C 4.875074 8.933332 10.844036 3.508624 7.908358 29 C 4.220649 7.700070 9.833874 3.510802 6.867619 30 C 5.067735 8.777246 10.827079 2.596134 7.934676 31 C 6.472091 9.932739 12.007823 1.157675 9.263667 32 H 3.327947 4.937271 5.916315 10.937767 2.141638 33 H 3.006865 2.718383 4.206235 9.438074 2.157383 34 H 3.968785 3.301610 3.915499 11.020867 2.200229 35 H 2.738794 5.326827 7.091069 9.249812 2.805835 36 H 4.026968 5.484564 6.791601 11.007362 2.764861 37 H 3.217811 6.406402 7.851378 10.085430 3.493748 38 H 3.786509 2.055907 4.156782 9.704304 1.936180 39 H 5.210825 3.594015 4.926235 11.438436 2.719753 40 H 7.578242 5.772061 5.174908 15.036627 4.716179 41 H 7.525481 5.220668 5.626748 13.909468 4.717079 42 H 6.379054 3.225955 2.153002 13.021783 3.915766 43 H 3.357013 7.311797 8.652278 7.729787 5.766775 44 H 7.255090 2.101720 2.149503 12.309406 4.911042 45 H 4.091185 8.448503 10.111687 5.636386 7.096113 46 H 2.459710 5.889135 8.046492 5.656262 4.778725 47 H 5.841221 9.893375 11.741423 3.485127 8.892292 48 H 4.856235 7.842401 10.040289 3.488462 7.199248 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669507 4.401295 5.874585 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140055 21 C 4.798662 2.529242 3.432129 6.006221 5.384726 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055181 5.077907 2.789943 5.175277 6.508503 24 C 4.935918 5.541432 7.011361 5.306237 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175298 26 C 6.157353 6.691146 8.309987 6.564081 4.720332 27 C 5.214328 5.781998 7.010296 5.352224 4.120679 28 C 7.350063 7.825158 9.412482 7.635535 5.970015 29 C 6.577107 7.061081 8.283011 6.617961 5.506419 30 C 7.530211 7.986255 9.400740 7.658883 6.298235 31 C 8.913863 9.322468 10.708519 8.970373 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442235 2.695897 3.756333 3.746040 39 H 3.721825 3.918865 2.131423 3.557605 4.902522 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596005 5.740927 3.423491 5.335047 6.995180 42 H 4.941358 2.862580 3.749769 6.234469 5.516272 43 H 4.949678 5.347204 7.150615 5.826815 3.494812 44 H 6.458220 4.454669 4.800696 7.240617 7.035143 45 H 6.334903 6.869269 8.579233 6.860170 4.840886 46 H 4.563470 5.166551 6.154563 4.605423 3.714912 47 H 8.289813 8.737308 10.402403 8.606091 6.867350 48 H 7.047254 7.494802 8.532633 6.957070 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394978 4.195773 6.844021 4.125536 4.816359 22 C 6.639130 7.242885 1.368139 7.993690 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743039 1.474997 9.247839 9.114466 25 C 4.527839 4.169420 7.365616 5.127899 4.803187 26 C 9.115106 9.104218 2.508728 10.477580 10.471188 27 C 8.082065 7.508632 2.482250 9.381058 8.882712 28 C 10.308601 10.096286 3.779179 11.663064 11.475354 29 C 9.404235 8.678860 3.761690 10.685212 10.040851 30 C 10.438480 9.906806 4.267106 11.757775 11.281196 31 C 11.791813 11.131914 5.705548 13.095936 12.495379 32 H 2.764045 3.830454 4.316203 3.979249 4.793520 33 H 4.121998 4.472102 3.631373 5.449171 5.724150 34 H 2.942715 4.213792 4.647519 4.232425 5.214411 35 H 4.574243 3.785099 4.058065 5.594653 4.950632 36 H 3.412983 2.945402 5.332019 4.188504 3.798597 37 H 4.592681 4.580768 4.295306 5.549309 5.534436 38 H 3.968441 2.870966 4.904328 5.021764 4.184541 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325112 4.699129 7.065760 3.990004 5.210876 43 H 7.553108 8.277425 2.212197 8.898655 9.537210 44 H 5.402691 4.690327 8.109743 5.874962 5.208094 45 H 9.240996 9.497506 2.735850 10.605855 10.838472 46 H 7.309120 6.540182 2.667728 8.563910 7.903996 47 H 11.246871 11.131131 4.656919 12.609901 12.508633 48 H 9.742291 8.761515 4.632128 10.968207 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814924 0.000000 23 C 4.762555 8.816467 0.000000 24 C 7.899846 2.538232 9.763689 0.000000 25 C 2.088677 7.687369 5.226500 8.133907 0.000000 26 C 8.985681 3.027859 11.067652 1.400670 9.300684 27 C 8.054665 3.765417 9.706151 1.400365 7.938797 28 C 10.055014 4.409331 12.168895 2.421337 10.166374 29 C 9.230077 4.947540 10.940321 2.420662 8.932997 30 C 10.165365 5.206675 12.111590 2.792281 9.999254 31 C 11.424096 6.621081 13.388480 4.230741 11.113306 32 H 4.774789 4.233518 4.826065 5.696569 5.926728 33 H 3.249324 3.803000 6.104449 4.653477 3.886818 34 H 2.645640 4.415166 5.193471 5.933279 4.133565 35 H 6.317834 4.859052 5.719941 4.845698 6.504871 36 H 5.992178 5.799846 4.319986 6.366725 6.458010 37 H 6.879286 4.684983 5.937877 5.333976 7.534754 38 H 3.772080 5.613350 5.072848 5.600873 3.255334 39 H 4.693309 7.213742 3.374146 7.351672 4.260218 40 H 4.572990 8.508072 2.162195 9.974883 5.821322 41 H 5.656989 9.384785 2.140186 9.782841 5.324190 42 H 1.081181 6.834385 4.883704 8.236851 3.149607 43 H 7.532314 1.079745 9.785383 2.942397 8.471182 44 H 3.132568 8.540004 5.760985 8.749218 1.080316 45 H 9.138084 2.733505 11.313526 2.160888 9.675568 46 H 7.405627 4.024597 8.792401 2.144887 7.173980 47 H 10.932635 5.075903 13.164975 3.406416 11.105777 48 H 9.555051 5.889517 11.091893 3.405840 9.031076 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144732 8.076390 7.523518 8.388891 33 H 5.760532 4.917501 6.853082 6.159328 7.024227 34 H 6.967825 6.392524 8.195930 7.711700 8.523434 35 H 6.165448 4.639999 7.103111 5.822112 6.956032 36 H 7.644290 6.331729 8.697806 7.564929 8.663199 37 H 6.465392 5.532832 7.557297 6.772868 7.691339 38 H 6.941306 5.232813 7.797627 6.318467 7.526730 39 H 8.742541 6.938327 9.626661 8.016571 9.304294 40 H 11.146378 10.215087 12.380329 11.546071 12.563444 41 H 11.163749 9.421695 12.094713 10.501227 11.793724 42 H 9.252962 8.554427 10.402810 9.785283 10.644408 43 H 2.922137 4.302872 4.253103 5.302103 5.281338 44 H 9.922103 8.409910 10.686334 9.294080 10.398797 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875050 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348101 3.339766 0.000000 34 H 9.900879 2.572272 1.783362 0.000000 35 H 8.204476 3.061781 4.242454 4.689392 0.000000 36 H 9.946362 2.508469 4.738244 4.531343 1.778360 37 H 9.003847 2.491295 4.902254 4.834513 1.775070 38 H 8.704722 4.038027 2.551193 3.500766 3.436629 39 H 10.460696 4.280404 4.511957 4.671559 3.440653 40 H 13.928098 4.518465 6.127564 4.698529 6.484038 41 H 12.944113 5.765786 6.580099 6.222928 5.499928 42 H 11.950347 4.682622 3.642103 2.538435 6.704346 43 H 6.624272 5.171126 4.619710 5.177137 5.921570 44 H 11.423850 6.866484 4.775617 5.185165 7.119677 45 H 4.588546 6.831634 5.976317 6.978630 6.622342 46 H 4.604824 5.577361 4.406155 5.887872 3.796894 47 H 2.671638 8.955065 7.753268 9.039969 8.118710 48 H 2.672689 8.057868 6.640664 8.249672 6.050670 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058456 4.609622 2.411440 0.000000 40 H 5.016280 6.225304 5.995518 4.955059 0.000000 41 H 4.446379 6.218224 4.747151 2.505785 4.295408 42 H 6.217115 6.996841 4.581959 5.353552 4.200174 43 H 6.845621 5.663565 6.590818 8.268685 9.346251 44 H 7.142184 8.295279 3.774005 4.624583 6.596612 45 H 7.947819 6.665742 7.467754 9.247818 11.186733 46 H 5.509355 4.938240 4.306007 5.913617 9.449620 47 H 9.680481 8.464443 8.834272 10.687379 13.290131 48 H 7.817128 7.195389 6.406421 7.993934 11.885778 41 42 43 44 45 41 H 0.000000 42 H 6.137082 0.000000 43 H 10.426376 7.483043 0.000000 44 H 5.531120 4.165461 9.326994 0.000000 45 H 11.601974 9.282916 2.275943 10.376297 0.000000 46 H 8.397916 7.972794 4.767867 7.614329 4.292868 47 H 13.148666 11.233742 4.712729 11.635788 2.464320 48 H 10.445794 10.201606 6.321616 9.276815 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183700849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2833 2533. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000057 -0.000003026 -0.000001618 2 9 0.000000032 -0.000002332 -0.000000954 3 9 0.000000149 0.000001192 -0.000001137 4 8 0.000000019 0.000001315 0.000000466 5 7 -0.000000047 -0.000001107 0.000002518 6 7 0.000000081 -0.000000200 -0.000001069 7 7 -0.000000159 0.000000366 0.000003178 8 7 -0.000000236 -0.000001315 0.000004072 9 7 -0.000000030 0.000002663 0.000001240 10 6 0.000000028 0.000000030 -0.000000195 11 6 0.000000125 -0.000000431 -0.000001690 12 6 -0.000000105 -0.000001393 0.000001011 13 6 0.000000118 0.000000355 -0.000000325 14 6 0.000000217 0.000001021 -0.000002792 15 6 0.000000098 -0.000001001 -0.000001518 16 6 -0.000000054 -0.000000863 -0.000000818 17 6 -0.000000014 0.000001827 -0.000000314 18 6 0.000000063 -0.000001069 -0.000000990 19 6 0.000000059 -0.000000604 -0.000001092 20 6 0.000000053 0.000002126 -0.000000464 21 6 -0.000000484 -0.000001775 0.000002873 22 6 0.000000003 -0.000002607 -0.000001246 23 6 0.000000039 0.000000888 -0.000000921 24 6 0.000000021 -0.000000298 -0.000000480 25 6 -0.000000275 0.000000133 0.000004302 26 6 -0.000000101 -0.000001124 -0.000000562 27 6 -0.000000007 0.000001240 0.000000162 28 6 0.000000046 -0.000000370 -0.000000040 29 6 -0.000000123 0.000002045 0.000000436 30 6 -0.000000076 0.000001212 0.000000455 31 6 0.000000147 0.000001979 0.000000793 32 1 0.000000097 -0.000001359 -0.000002203 33 1 -0.000000075 -0.000001333 0.000001427 34 1 -0.000000080 -0.000002462 0.000000596 35 1 0.000000165 0.000001907 -0.000002280 36 1 0.000000199 0.000001441 -0.000002998 37 1 0.000000254 0.000000656 -0.000003908 38 1 -0.000000092 0.000001501 0.000001546 39 1 0.000000054 0.000002773 0.000000067 40 1 0.000000066 -0.000001554 -0.000001424 41 1 0.000000083 0.000003294 -0.000000349 42 1 -0.000000175 -0.000003019 0.000002380 43 1 0.000000022 -0.000003555 -0.000001142 44 1 -0.000000282 0.000000961 0.000005172 45 1 0.000000032 -0.000002274 -0.000001009 46 1 0.000000035 0.000001859 0.000000130 47 1 0.000000036 -0.000000939 -0.000000194 48 1 0.000000018 0.000003225 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005172 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000043 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.00D-11 DEPred=-2.61D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.69432552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37518 0.62482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11125 -0.00000 0.00000 -0.00000 0.00000 2.11125 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A71 2.07816 -0.00000 0.00000 0.00000 0.00000 2.07816 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 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-3.13882 D115 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.171333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571580 2.611209 2 9 0 -3.549522 -0.897135 1.751073 3 9 0 -6.947293 -0.978519 -1.464777 4 8 0 -0.786411 0.288442 -1.238365 5 7 0 -2.180523 2.002254 0.773493 6 7 0 1.563256 -1.046936 0.241363 7 7 0 -1.974244 2.736713 -0.338693 8 7 0 -3.798865 3.473456 0.762286 9 7 0 8.678227 0.816119 -1.719459 10 6 0 -1.504054 -0.188473 -0.127710 11 6 0 -0.870762 -1.550159 0.279573 12 6 0 -1.369834 0.828198 1.031400 13 6 0 -2.977508 -0.400396 -0.488773 14 6 0 -0.778384 -2.495459 -0.920808 15 6 0 0.492170 -1.365276 0.895437 16 6 0 -3.933658 -0.749687 0.462332 17 6 0 -3.426576 -0.254417 -1.801823 18 6 0 2.659911 -0.941224 1.072558 19 6 0 -5.271457 -0.949380 0.170833 20 6 0 -4.760808 -0.446780 -2.148058 21 6 0 -3.278472 2.444671 1.407144 22 6 0 2.403257 -1.186818 2.393777 23 6 0 -5.659418 -0.790776 -1.151150 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968130 3.607889 -0.299661 26 6 0 5.148911 -0.668108 1.227476 27 6 0 4.018645 -0.123160 -0.836938 28 6 0 6.363536 -0.309297 0.665092 29 6 0 5.229493 0.236587 -1.409441 30 6 0 6.405822 0.145861 -0.657929 31 6 0 7.664672 0.517223 -1.246619 32 1 0 -1.528609 -1.982819 1.041193 33 1 0 -0.322143 1.130786 1.103931 34 1 0 -1.694222 0.405371 1.982311 35 1 0 -0.109016 -2.071953 -1.670138 36 1 0 -1.764319 -2.646625 -1.366341 37 1 0 -0.385592 -3.463918 -0.603922 38 1 0 -1.010273 1.228978 -1.350742 39 1 0 -2.700462 0.008103 -2.562258 40 1 0 -5.980414 -1.215610 0.944457 41 1 0 -5.107678 -0.334433 -3.168011 42 1 0 -3.645432 1.993841 2.318760 43 1 0 3.080918 -1.154958 3.233782 44 1 0 -3.090142 4.364769 -1.060798 45 1 0 5.128705 -1.036350 2.247668 46 1 0 3.098652 -0.057620 -1.406055 47 1 0 7.280434 -0.384405 1.238754 48 1 0 5.271330 0.588662 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970444 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081196 4.857634 7 N 5.886845 4.478111 6.308902 2.866075 1.348681 8 N 7.036560 4.487977 5.890033 4.818900 2.187143 9 N 9.348778 12.825665 15.730304 9.491537 11.204203 10 C 3.804039 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168069 6.375927 2.801965 5.006602 15 C 1.746457 4.157710 7.814462 2.987083 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246550 9.936692 4.327769 5.673033 19 C 6.521843 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107707 2.351667 4.142936 4.603379 21 C 5.810718 3.370375 5.781558 4.225921 1.342661 22 C 1.716613 5.994378 10.117540 5.053992 5.814339 23 C 7.468287 3.589690 1.338742 4.991845 4.858804 24 C 3.983087 7.625235 11.091286 5.126796 6.668630 25 C 7.005981 4.983851 6.182748 4.081640 2.085677 26 C 4.704224 8.717188 12.396078 6.497955 7.813932 27 C 4.970673 8.035795 11.017151 4.839331 6.748374 28 C 6.078994 9.989676 13.496754 7.423084 8.851890 29 C 6.288892 9.399218 12.237388 6.018560 7.924085 30 C 6.759239 10.295631 13.424639 7.217026 8.900589 31 C 8.193568 11.693790 14.689941 8.454184 10.159431 32 H 2.793053 2.401401 6.053977 3.302403 4.046907 33 H 3.272984 3.866166 7.412156 2.532081 2.078995 34 H 3.201760 2.278625 6.433687 3.348215 2.061010 35 H 4.394179 4.992191 6.928189 2.493343 5.182821 36 H 4.823988 3.995741 5.445686 3.096337 5.134607 37 H 3.898095 4.705830 7.069243 3.826667 5.915918 38 H 5.159404 4.537555 6.335160 0.973319 2.545549 39 H 6.413112 4.488339 4.495939 2.344114 3.920996 40 H 6.937535 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662981 2.947746 5.835441 4.871911 2.129291 43 H 2.453563 6.799091 11.075767 6.086028 6.610883 44 H 7.964197 5.983752 6.602390 4.685631 3.126261 45 H 4.431680 8.693539 12.633896 6.992575 8.051777 46 H 4.896169 7.407460 10.088237 3.904049 6.071507 47 H 6.783163 10.854184 14.494491 8.465390 9.768434 48 H 7.114332 9.875757 12.356795 6.181918 8.235102 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911935 12.996089 0.000000 10 C 3.206489 2.970237 4.412253 10.354792 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417816 1.547634 13 C 4.644314 3.297047 4.152892 11.783490 1.531777 14 C 2.988668 5.398570 6.898119 10.051461 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533102 16 C 5.509378 4.078717 4.235927 12.894634 2.562437 17 C 5.449873 3.632750 4.539855 12.152328 2.550115 18 C 1.380113 6.082290 7.829525 6.863217 4.398396 19 C 6.835773 4.971771 4.698916 14.187454 3.855052 20 C 6.786995 4.601453 4.976313 13.505046 3.841220 21 C 6.082162 2.198691 1.321003 12.465571 3.526724 22 C 2.314747 6.482515 7.927562 7.765675 4.756225 23 C 7.360145 5.165634 5.030563 14.438599 4.321718 24 C 2.458449 6.848656 8.758795 5.388414 5.515469 25 C 6.518708 1.322225 1.354964 12.060158 4.072523 26 C 3.738028 8.048915 9.870748 4.831503 6.806507 27 C 2.836376 6.658967 8.752521 4.834542 5.568436 28 C 4.875074 8.933327 10.844033 3.508624 7.908357 29 C 4.220649 7.700063 9.833869 3.510802 6.867617 30 C 5.067735 8.777240 10.827075 2.596134 7.934675 31 C 6.472091 9.932732 12.007818 1.157675 9.263666 32 H 3.327948 4.937272 5.916315 10.937768 2.141638 33 H 3.006864 2.718382 4.206236 9.438072 2.157383 34 H 3.968786 3.301610 3.915499 11.020867 2.200229 35 H 2.738794 5.326828 7.091067 9.249813 2.805835 36 H 4.026968 5.484566 6.791600 11.007363 2.764861 37 H 3.217812 6.406402 7.851377 10.085432 3.493748 38 H 3.786507 2.055907 4.156780 9.704300 1.936180 39 H 5.210824 3.594016 4.926231 11.438433 2.719753 40 H 7.578242 5.772064 5.174908 15.036626 4.716179 41 H 7.525481 5.220670 5.626744 13.909466 4.717079 42 H 6.379054 3.225955 2.153002 13.021782 3.915764 43 H 3.357013 7.311795 8.652279 7.729787 5.766775 44 H 7.255087 2.101720 2.149503 12.309396 4.911042 45 H 4.091185 8.448500 10.111687 5.636386 7.096113 46 H 2.459710 5.889129 8.046486 5.656262 4.778723 47 H 5.841220 9.893370 11.741422 3.485127 8.892291 48 H 4.856235 7.842394 10.040282 3.488462 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489374 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669507 4.401295 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716280 4.820086 2.436296 4.643590 6.140055 21 C 4.798661 2.529242 3.432126 6.006220 5.384727 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175278 6.508503 24 C 4.935917 5.541432 7.011360 5.306237 3.583362 25 C 5.598206 3.471736 4.012755 6.513958 6.175297 26 C 6.157353 6.691145 8.309986 6.564081 4.720332 27 C 5.214328 5.781996 7.010294 5.352225 4.120679 28 C 7.350063 7.825157 9.412481 7.635535 5.970015 29 C 6.577107 7.061078 8.283009 6.617962 5.506419 30 C 7.530210 7.986254 9.400739 7.658883 6.298235 31 C 8.913863 9.322466 10.708517 8.970373 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016090 35 H 2.157289 4.159188 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756333 3.746039 39 H 3.721825 3.918865 2.131423 3.557606 4.902522 40 H 5.163578 5.044022 3.425809 5.672596 6.474500 41 H 5.596006 5.740927 3.423491 5.335048 6.995180 42 H 4.941357 2.862580 3.749765 6.234466 5.516273 43 H 4.949678 5.347204 7.150616 5.826815 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035142 45 H 6.334903 6.869269 8.579232 6.860170 4.840886 46 H 4.563470 5.166549 6.154561 4.605424 3.714912 47 H 8.289813 8.737307 10.402402 8.606091 6.867350 48 H 7.047254 7.494799 8.532631 6.957072 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394976 4.195769 6.844021 4.125534 4.816355 22 C 6.639130 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743038 1.474997 9.247839 9.114465 25 C 4.527841 4.169420 7.365613 5.127901 4.803187 26 C 9.115106 9.104217 2.508728 10.477580 10.471187 27 C 8.082064 7.508631 2.482250 9.381057 8.882711 28 C 10.308600 10.096284 3.779179 11.663063 11.475353 29 C 9.404233 8.678858 3.761690 10.685211 10.040849 30 C 10.438479 9.906804 4.267106 11.757774 11.281194 31 C 11.791812 11.131911 5.705548 13.095935 12.495377 32 H 2.764046 3.830455 4.316203 3.979249 4.793521 33 H 4.121998 4.472102 3.631372 5.449171 5.724150 34 H 2.942715 4.213792 4.647520 4.232424 5.214409 35 H 4.574243 3.785100 4.058065 5.594653 4.950632 36 H 3.412983 2.945404 5.332020 4.188504 3.798598 37 H 4.592681 4.580769 4.295306 5.549308 5.534437 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325108 4.699124 7.065761 3.989999 5.210870 43 H 7.553109 8.277425 2.212197 8.898656 9.537211 44 H 5.402694 4.690328 8.109740 5.874966 5.208096 45 H 9.240996 9.497506 2.735850 10.605855 10.838471 46 H 7.309118 6.540180 2.667728 8.563908 7.903994 47 H 11.246871 11.131130 4.656919 12.609901 12.508632 48 H 9.742290 8.761512 4.632128 10.968205 10.089487 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762551 8.816467 0.000000 24 C 7.899845 2.538232 9.763689 0.000000 25 C 2.088677 7.687367 5.226501 8.133903 0.000000 26 C 8.985681 3.027860 11.067651 1.400670 9.300680 27 C 8.054662 3.765417 9.706150 1.400365 7.938791 28 C 10.055013 4.409331 12.168894 2.421337 10.166369 29 C 9.230073 4.947540 10.940319 2.420662 8.932990 30 C 10.165363 5.206675 12.111589 2.792281 9.999248 31 C 11.424093 6.621081 13.388479 4.230741 11.113299 32 H 4.774789 4.233518 4.826066 5.696569 5.926729 33 H 3.249325 3.802999 6.104449 4.653475 3.886818 34 H 2.645640 4.415168 5.193470 5.933279 4.133565 35 H 6.317833 4.859052 5.719941 4.845698 6.504870 36 H 5.992176 5.799846 4.319987 6.366725 6.458011 37 H 6.879285 4.684983 5.937878 5.333977 7.534754 38 H 3.772078 5.613348 5.072849 5.600870 3.255333 39 H 4.693305 7.213741 3.374146 7.351671 4.260217 40 H 4.572989 8.508073 2.162195 9.974883 5.821325 41 H 5.656984 9.384785 2.140186 9.782840 5.324190 42 H 1.081181 6.834388 4.883698 8.236851 3.149607 43 H 7.532315 1.079745 9.785384 2.942397 8.471181 44 H 3.132568 8.540002 5.760988 8.749213 1.080316 45 H 9.138086 2.733506 11.313526 2.160888 9.675566 46 H 7.405623 4.024597 8.792400 2.144887 7.173973 47 H 10.932635 5.075903 13.164974 3.406416 11.105772 48 H 9.555047 5.889517 11.091890 3.405840 9.031068 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144732 8.076390 7.523518 8.388892 33 H 5.760531 4.917499 6.853081 6.159326 7.024225 34 H 6.967826 6.392524 8.195930 7.711699 8.523434 35 H 6.165448 4.640000 7.103111 5.822113 6.956032 36 H 7.644290 6.331730 8.697807 7.564930 8.663200 37 H 6.465392 5.532834 7.557298 6.772870 7.691341 38 H 6.941304 5.232808 7.797623 6.318462 7.526726 39 H 8.742540 6.938325 9.626660 8.016569 9.304292 40 H 11.146378 10.215086 12.380329 11.546070 12.563443 41 H 11.163748 9.421693 12.094712 10.501225 11.793722 42 H 9.252964 8.554426 10.402812 9.785281 10.644408 43 H 2.922137 4.302871 4.253104 5.302103 5.281338 44 H 9.922099 8.409903 10.686328 9.294071 10.398789 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875050 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348099 3.339766 0.000000 34 H 9.900878 2.572272 1.783362 0.000000 35 H 8.204476 3.061781 4.242455 4.689392 0.000000 36 H 9.946363 2.508469 4.738244 4.531343 1.778360 37 H 9.003849 2.491294 4.902254 4.834513 1.775070 38 H 8.704717 4.038027 2.551193 3.500766 3.436629 39 H 10.460693 4.280405 4.511957 4.671558 3.440655 40 H 13.928097 4.518466 6.127564 4.698528 6.484037 41 H 12.944110 5.765788 6.580099 6.222927 5.499929 42 H 11.950346 4.682621 3.642104 2.538436 6.704344 43 H 6.624272 5.171126 4.619710 5.177139 5.921570 44 H 11.423841 6.866485 4.775616 5.185165 7.119677 45 H 4.588546 6.831634 5.976316 6.978632 6.622341 46 H 4.604824 5.577361 4.406152 5.887871 3.796895 47 H 2.671638 8.955065 7.753267 9.039970 8.118709 48 H 2.672689 8.057868 6.640662 8.249670 6.050671 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058457 4.609624 2.411440 0.000000 40 H 5.016279 6.225303 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295408 42 H 6.217112 6.996839 4.581957 5.353547 4.200169 43 H 6.845621 5.663564 6.590816 8.268685 9.346252 44 H 7.142185 8.295279 3.774004 4.624583 6.596616 45 H 7.947819 6.665742 7.467752 9.247817 11.186734 46 H 5.509356 4.938242 4.306002 5.913615 9.449618 47 H 9.680481 8.464443 8.834269 10.687377 13.290131 48 H 7.817129 7.195392 6.406416 7.993931 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137075 0.000000 43 H 10.426376 7.483046 0.000000 44 H 5.531121 4.165461 9.326992 0.000000 45 H 11.601974 9.282919 2.275944 10.376294 0.000000 46 H 8.397914 7.972792 4.767866 7.614321 4.292868 47 H 13.148665 11.233744 4.712729 11.635782 2.464321 48 H 10.445792 10.201603 6.321616 9.276805 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184503425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 1 cycles NFock= 1 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 0.000000011 -0.000003012 -0.000001634 2 9 0.000000046 -0.000002283 -0.000000961 3 9 0.000000162 0.000001140 -0.000001129 4 8 0.000000029 0.000001337 0.000000483 5 7 0.000000027 -0.000001126 0.000002504 6 7 0.000000028 -0.000000251 -0.000001024 7 7 -0.000000373 0.000000236 0.000002912 8 7 -0.000000087 -0.000001281 0.000004206 9 7 0.000000013 0.000002494 0.000001246 10 6 0.000000047 0.000000011 -0.000000181 11 6 0.000000139 -0.000000444 -0.000001697 12 6 -0.000000057 -0.000001422 0.000000999 13 6 0.000000136 0.000000397 -0.000000298 14 6 0.000000223 0.000001031 -0.000002797 15 6 0.000000153 -0.000000951 -0.000001556 16 6 -0.000000088 -0.000000889 -0.000000799 17 6 -0.000000023 0.000001836 -0.000000336 18 6 0.000000021 -0.000001073 -0.000001073 19 6 0.000000065 -0.000000598 -0.000001108 20 6 0.000000033 0.000002090 -0.000000469 21 6 -0.000000392 -0.000001554 0.000002993 22 6 0.000000006 -0.000002590 -0.000001174 23 6 0.000000039 0.000000900 -0.000000917 24 6 0.000000040 -0.000000277 -0.000000470 25 6 -0.000000452 0.000000045 0.000004334 26 6 -0.000000067 -0.000001048 -0.000000525 27 6 0.000000025 0.000001231 0.000000089 28 6 0.000000051 -0.000000298 -0.000000135 29 6 0.000000008 0.000001971 0.000000478 30 6 -0.000000033 0.000001212 0.000000394 31 6 -0.000000049 0.000002073 0.000000874 32 1 0.000000092 -0.000001361 -0.000002214 33 1 -0.000000087 -0.000001305 0.000001414 34 1 -0.000000071 -0.000002466 0.000000609 35 1 0.000000157 0.000001913 -0.000002275 36 1 0.000000196 0.000001437 -0.000003001 37 1 0.000000258 0.000000661 -0.000003919 38 1 -0.000000124 0.000001507 0.000001531 39 1 0.000000056 0.000002769 0.000000060 40 1 0.000000074 -0.000001555 -0.000001425 41 1 0.000000089 0.000003277 -0.000000351 42 1 -0.000000113 -0.000003002 0.000002423 43 1 0.000000039 -0.000003558 -0.000001114 44 1 -0.000000315 0.000000930 0.000005146 45 1 0.000000017 -0.000002242 -0.000000982 46 1 0.000000031 0.000001838 0.000000124 47 1 0.000000010 -0.000000925 -0.000000179 48 1 0.000000012 0.000003175 0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000726 RMS 0.000000141 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.73D-11 DEPred=-2.17D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 8.17D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.63979575D-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: 0.44430 0.55570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 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3.14073 D116 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.765555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744509 -1.571545 2.611206 2 9 0 -3.549519 -0.897118 1.751073 3 9 0 -6.947290 -0.978546 -1.464777 4 8 0 -0.786417 0.288463 -1.238370 5 7 0 -2.180542 2.002259 0.773499 6 7 0 1.563263 -1.046925 0.241358 7 7 0 -1.974295 2.736713 -0.338697 8 7 0 -3.798903 3.473441 0.762314 9 7 0 8.678257 0.816060 -1.719453 10 6 0 -1.504056 -0.188458 -0.127715 11 6 0 -0.870756 -1.550142 0.279565 12 6 0 -1.369837 0.828213 1.031395 13 6 0 -2.977508 -0.400390 -0.488776 14 6 0 -0.778374 -2.495438 -0.920818 15 6 0 0.492174 -1.365255 0.895431 16 6 0 -3.933656 -0.749681 0.462332 17 6 0 -3.426577 -0.254423 -1.801827 18 6 0 2.659916 -0.941210 1.072556 19 6 0 -5.271453 -0.949384 0.170834 20 6 0 -4.760808 -0.446798 -2.148061 21 6 0 -3.278484 2.444668 1.407169 22 6 0 2.403257 -1.186789 2.393776 23 6 0 -5.659416 -0.790792 -1.151151 24 6 0 3.963378 -0.574835 0.487431 25 6 0 -2.968190 3.607876 -0.299652 26 6 0 5.148919 -0.668130 1.227474 27 6 0 4.018660 -0.123150 -0.836936 28 6 0 6.363549 -0.309333 0.665092 29 6 0 5.229513 0.236583 -1.409437 30 6 0 6.405842 0.145834 -0.657925 31 6 0 7.664697 0.517180 -1.246613 32 1 0 -1.528603 -1.982806 1.041183 33 1 0 -0.322149 1.130812 1.103916 34 1 0 -1.694210 0.405381 1.982310 35 1 0 -0.109008 -2.071929 -1.670147 36 1 0 -1.764308 -2.646608 -1.366352 37 1 0 -0.385577 -3.463897 -0.603934 38 1 0 -1.010294 1.228994 -1.350752 39 1 0 -2.700465 0.008096 -2.562265 40 1 0 -5.980410 -1.215613 0.944459 41 1 0 -5.107678 -0.334461 -3.168015 42 1 0 -3.645419 1.993839 2.318796 43 1 0 3.080915 -1.154922 3.233783 44 1 0 -3.090227 4.364749 -1.060792 45 1 0 5.128707 -1.036381 2.247663 46 1 0 3.098668 -0.057592 -1.406051 47 1 0 7.280446 -0.384460 1.238753 48 1 0 5.271356 0.588665 -2.434077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430954 0.000000 3 F 8.725196 4.679014 0.000000 4 O 4.541211 4.239942 6.293880 0.000000 5 N 4.970430 3.352035 6.051195 2.988026 0.000000 6 N 2.561594 5.333125 8.680154 3.081209 4.857651 7 N 5.886842 4.478080 6.308873 2.866077 1.348681 8 N 7.036539 4.487943 5.890031 4.818910 2.187143 9 N 9.348777 12.825679 15.730327 9.491567 11.204258 10 C 3.804033 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125307 6.347732 2.385729 3.818254 12 C 3.567226 2.871535 6.372066 2.404900 1.449875 13 C 4.983463 2.364500 4.128681 2.416048 2.828642 14 C 3.955748 4.168078 6.375922 2.801965 5.006603 15 C 1.746458 4.157711 7.814458 2.987086 4.300980 16 C 5.213286 1.352832 3.584427 3.724948 3.277714 17 C 6.213504 3.612654 3.610177 2.753662 3.643833 18 C 2.536445 6.246552 9.936692 4.327780 5.673049 19 C 6.521833 2.337723 2.341901 4.861448 4.316148 20 C 7.363708 4.107707 2.351667 4.142938 4.603386 21 C 5.810693 3.370351 5.781575 4.225931 1.342661 22 C 1.716612 5.994373 10.117535 5.053995 5.814339 23 C 7.468277 3.589690 1.338742 4.991846 4.858804 24 C 3.983086 7.625240 11.091293 5.126814 6.668659 25 C 7.005972 4.983813 6.182720 4.081646 2.085677 26 C 4.704222 8.717191 12.396082 6.497974 7.813967 27 C 4.970674 8.035804 11.017166 4.839353 6.748405 28 C 6.078993 9.989683 13.496763 7.423108 8.851932 29 C 6.288892 9.399229 12.237407 6.018585 7.924124 30 C 6.759238 10.295641 13.424655 7.217052 8.900634 31 C 8.193568 11.693802 14.689961 8.454212 10.159481 32 H 2.793054 2.401409 6.053968 3.302403 4.046904 33 H 3.272983 3.866165 7.412157 2.532074 2.078995 34 H 3.201734 2.278628 6.433701 3.348214 2.061010 35 H 4.394185 4.992198 6.928186 2.493344 5.182824 36 H 4.823991 3.995752 5.445679 3.096335 5.134606 37 H 3.898104 4.705841 7.069235 3.826667 5.915918 38 H 5.159406 4.537547 6.335152 0.973319 2.545557 39 H 6.413105 4.488339 4.495939 2.344117 3.921011 40 H 6.937526 2.580949 2.606813 5.831342 4.982261 41 H 8.317324 5.190556 2.588443 4.773350 5.437271 42 H 5.662945 2.947735 5.835481 4.871923 2.129291 43 H 2.453563 6.799084 11.075760 6.086030 6.610879 44 H 7.964192 5.983710 6.602344 4.685636 3.126261 45 H 4.431677 8.693538 12.633893 6.992591 8.051809 46 H 4.896170 7.407471 10.088254 3.904069 6.071531 47 H 6.783161 10.854190 14.494498 8.465414 9.768480 48 H 7.114333 9.875772 12.356820 6.181945 8.235143 6 7 8 9 10 6 N 0.000000 7 N 5.212168 0.000000 8 N 7.032633 2.254814 0.000000 9 N 7.611743 10.912024 12.996167 0.000000 10 C 3.206497 2.970230 4.412254 10.354814 0.000000 11 C 2.485787 4.469583 5.834679 10.038857 1.555997 12 C 3.569787 2.425880 3.601389 10.417846 1.547634 13 C 4.644320 3.297025 4.152889 11.783513 1.531777 14 C 2.988663 5.398565 6.898119 10.051453 2.545149 15 C 1.294750 4.942943 6.468697 8.866099 2.533103 16 C 5.509383 4.078687 4.235908 12.894653 2.562437 17 C 5.449878 3.632735 4.539869 12.152355 2.550115 18 C 1.380113 6.082323 7.829542 6.863217 4.398402 19 C 6.835776 4.971739 4.698897 14.187473 3.855052 20 C 6.786998 4.601434 4.976326 13.505072 3.841220 21 C 6.082175 2.198692 1.321003 12.465624 3.526729 22 C 2.314747 6.482533 7.927559 7.765673 4.756224 23 C 7.360148 5.165607 5.030561 14.438623 4.321718 24 C 2.458450 6.848708 8.758830 5.388414 5.515481 25 C 6.518737 1.322224 1.354964 12.060257 4.072519 26 C 3.738027 8.048977 9.870791 4.831503 6.806519 27 C 2.836380 6.659021 8.752563 4.834542 5.568451 28 C 4.875073 8.933400 10.844089 3.508623 7.908373 29 C 4.220653 7.700129 9.833923 3.510803 6.867636 30 C 5.067737 8.777314 10.827135 2.596135 7.934693 31 C 6.472093 9.932815 12.007889 1.157675 9.263687 32 H 3.327947 4.937264 5.916305 10.937768 2.141637 33 H 3.006879 2.718389 4.206236 9.438103 2.157382 34 H 3.968783 3.301610 3.915497 11.020879 2.200230 35 H 2.738790 5.326828 7.091073 9.249808 2.805836 36 H 4.026965 5.484553 6.791598 11.007357 2.764861 37 H 3.217802 6.406398 7.851375 10.085411 3.493748 38 H 3.786531 2.055911 4.156793 9.704354 1.936179 39 H 5.210829 3.594013 4.926257 11.438464 2.719753 40 H 7.578245 5.772029 5.174880 15.036643 4.716179 41 H 7.525483 5.220655 5.626766 13.909495 4.717079 42 H 6.379057 3.225955 2.153002 13.021813 3.915773 43 H 3.357013 7.311811 8.652271 7.729783 5.766774 44 H 7.255121 2.101720 2.149503 12.309518 4.911035 45 H 4.091181 8.448558 10.111725 5.636386 7.096122 46 H 2.459717 5.889171 8.046520 5.656263 4.778738 47 H 5.841219 9.893447 11.741481 3.485126 8.892307 48 H 4.856239 7.842460 10.040341 3.488463 7.199266 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520055 2.530808 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880429 3.858197 2.488045 0.000000 16 C 3.171040 3.063780 1.393136 3.862198 4.489374 17 C 3.541652 3.664618 1.395375 3.579289 4.885259 18 C 3.669507 4.401302 5.874588 4.267435 2.215918 19 C 4.442844 4.372988 2.449217 4.875423 5.823864 20 C 4.716273 4.820091 2.436296 4.643580 6.140051 21 C 4.798661 2.529242 3.432135 6.006224 5.384724 22 C 3.914214 4.489159 6.154686 4.777224 2.434979 23 C 5.055178 5.077910 2.789944 5.175273 6.508500 24 C 4.935918 5.541446 7.011370 5.306232 3.583362 25 C 5.598202 3.471736 4.012737 6.513954 6.175304 26 C 6.157351 6.691164 8.309995 6.564070 4.720330 27 C 5.214333 5.782011 7.010310 5.352226 4.120682 28 C 7.350062 7.825180 9.412494 7.635524 5.970014 29 C 6.577112 7.061099 8.283028 6.617960 5.506422 30 C 7.530213 7.986277 9.400756 7.658876 6.298235 31 C 8.913866 9.322493 10.708538 8.970366 7.718614 32 H 1.095456 2.815516 2.635174 2.162194 2.118055 33 H 2.857979 1.092922 3.454299 4.178203 2.633807 34 H 2.720568 1.090066 2.898688 4.204957 3.016080 35 H 2.157289 4.159188 3.523914 1.090369 2.728186 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225058 2.442237 2.695890 3.756331 3.746048 39 H 3.721818 3.918872 2.131424 3.557593 4.902519 40 H 5.163579 5.044022 3.425809 5.672599 6.474499 41 H 5.595998 5.740933 3.423491 5.335035 6.995175 42 H 4.941358 2.862579 3.749787 6.234474 5.516263 43 H 4.949678 5.347198 7.150612 5.826817 3.494812 44 H 6.458215 4.454669 4.800673 7.240610 7.035151 45 H 6.334897 6.869287 8.579237 6.860155 4.840881 46 H 4.563478 5.166559 6.154577 4.605431 3.714917 47 H 8.289811 8.737332 10.402415 8.606077 6.867348 48 H 7.047261 7.494820 8.532654 6.957074 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766029 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104564 2.427061 0.000000 21 C 3.394972 4.195793 6.844028 4.125535 4.816381 22 C 6.639126 7.242882 1.368139 7.993685 8.514675 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743049 1.474997 9.247845 9.114474 25 C 4.527809 4.169413 7.365644 5.127865 4.803174 26 C 9.115112 9.104227 2.508727 10.477584 10.471195 27 C 8.082076 7.508648 2.482250 9.381070 8.882728 28 C 10.308610 10.096300 3.779179 11.663071 11.475367 29 C 9.404249 8.678880 3.761690 10.685227 10.040871 30 C 10.438493 9.906824 4.267106 11.757787 11.281213 31 C 11.791829 11.131936 5.705548 13.095952 12.495401 32 H 2.764045 3.830446 4.316202 3.979246 4.793511 33 H 4.121998 4.472102 3.631386 5.449172 5.724151 34 H 2.942724 4.213802 4.647513 4.232435 5.214422 35 H 4.574247 3.785093 4.058064 5.594655 4.950626 36 H 3.412988 2.945391 5.332017 4.188506 3.798585 37 H 4.592684 4.580758 4.295299 5.549309 5.534424 38 H 3.968434 2.870961 4.904349 5.021756 4.184535 39 H 3.353083 1.083707 6.545745 3.872541 2.150234 40 H 2.153774 3.871438 8.645631 1.082586 3.412064 41 H 3.837988 2.167713 8.870519 3.398951 1.083164 42 H 3.325123 4.699160 7.065754 3.990024 5.210913 43 H 7.553103 8.277422 2.212197 8.898649 9.537206 44 H 5.402654 4.690311 8.109779 5.874918 5.208069 45 H 9.240997 9.497511 2.735848 10.605854 10.838473 46 H 7.309132 6.540199 2.667728 8.563924 7.904013 47 H 11.246880 11.131145 4.656919 12.609908 12.508645 48 H 9.742309 8.761539 4.632128 10.968226 10.089514 21 22 23 24 25 21 C 0.000000 22 C 6.814913 0.000000 23 C 4.762567 8.816462 0.000000 24 C 7.899866 2.538231 9.763696 0.000000 25 C 2.088677 7.687379 5.226474 8.133954 0.000000 26 C 8.985707 3.027859 11.067656 1.400670 9.300742 27 C 8.054688 3.765415 9.706165 1.400365 7.938848 28 C 10.055048 4.409330 12.168904 2.421337 10.166445 29 C 9.230109 4.947538 10.940338 2.420662 8.933061 30 C 10.165403 5.206674 12.111605 2.792281 9.999328 31 C 11.424140 6.621080 13.388499 4.230741 11.113390 32 H 4.774784 4.233518 4.826058 5.696568 5.926718 33 H 3.249323 3.803005 6.104450 4.653496 3.886822 34 H 2.645638 4.415149 5.193483 5.933278 4.133564 35 H 6.317840 4.859054 5.719939 4.845695 6.504872 36 H 5.992182 5.799847 4.319981 6.366722 6.458000 37 H 6.879286 4.684985 5.937871 5.333964 7.534749 38 H 3.772092 5.613361 5.072840 5.600904 3.255342 39 H 4.693335 7.213741 3.374145 7.351684 4.260225 40 H 4.572982 8.508067 2.162195 9.974888 5.821282 41 H 5.657015 9.384781 2.140186 9.782849 5.324184 42 H 1.081181 6.834362 4.883737 8.236855 3.149607 43 H 7.532298 1.079745 9.785378 2.942396 8.471191 44 H 3.132568 8.540021 5.760946 8.749276 1.080316 45 H 9.138107 2.733506 11.313525 2.160887 9.675623 46 H 7.405645 4.024595 8.792417 2.144886 7.174019 47 H 10.932673 5.075903 13.164983 3.406416 11.105854 48 H 9.555086 5.889515 11.091915 3.405840 9.031142 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808259 6.144736 8.076387 7.523521 8.388891 33 H 5.760559 4.917514 6.853111 6.159345 7.024252 34 H 6.967828 6.392525 8.195936 7.711704 8.523441 35 H 6.165441 4.640002 7.103103 5.822113 6.956028 36 H 7.644280 6.331733 8.697797 7.564931 8.663195 37 H 6.465371 5.532828 7.557275 6.772860 7.691323 38 H 6.941343 5.232846 7.797669 6.318506 7.526773 39 H 8.742553 6.938345 9.626679 8.016594 9.304316 40 H 11.146380 10.215098 12.380335 11.546084 12.563455 41 H 11.163756 9.421711 12.094726 10.501248 11.793743 42 H 9.252970 8.554437 10.402826 9.785300 10.644428 43 H 2.922137 4.302867 4.253102 5.302098 5.281335 44 H 9.922175 8.409971 10.686421 9.294159 10.398887 45 H 1.084805 3.403079 2.134939 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348128 3.339774 0.000000 34 H 9.900888 2.572273 1.783362 0.000000 35 H 8.204472 3.061781 4.242453 4.689390 0.000000 36 H 9.946358 2.508468 4.738244 4.531346 1.778360 37 H 9.003828 2.491294 4.902257 4.834511 1.775070 38 H 8.704769 4.038026 2.551191 3.500769 3.436629 39 H 10.460722 4.280395 4.511958 4.671568 3.440643 40 H 13.928112 4.518464 6.127565 4.698539 6.484042 41 H 12.944136 5.765776 6.580100 6.222940 5.499919 42 H 11.950373 4.682619 3.642098 2.538432 6.704352 43 H 6.624268 5.171126 4.619714 5.177118 5.921574 44 H 11.423954 6.866471 4.775622 5.185164 7.119677 45 H 4.588546 6.831625 5.976346 6.978631 6.622330 46 H 4.604824 5.577369 4.406158 5.887870 3.796904 47 H 2.671638 8.955060 7.753301 9.039977 8.118700 48 H 2.672689 8.057875 6.640678 8.249677 6.050675 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948300 4.792831 0.000000 39 H 3.058439 4.609609 2.411438 0.000000 40 H 5.016284 6.225307 5.995510 4.955059 0.000000 41 H 4.446363 6.218208 4.747146 2.505784 4.295408 42 H 6.217126 6.996842 4.581971 5.353585 4.200186 43 H 6.845623 5.663568 6.590827 8.268684 9.346245 44 H 7.142168 8.295272 3.774011 4.624583 6.596562 45 H 7.947804 6.665716 7.467787 9.247825 11.186731 46 H 5.509366 4.938245 4.306034 5.913636 9.449633 47 H 9.680468 8.464417 8.834316 10.687396 13.290136 48 H 7.817135 7.195385 6.406461 7.993961 11.885796 41 42 43 44 45 41 H 0.000000 42 H 6.137123 0.000000 43 H 10.426372 7.483012 0.000000 44 H 5.531101 4.165461 9.327011 0.000000 45 H 11.601976 9.282920 2.275948 10.376365 0.000000 46 H 8.397934 7.972802 4.767862 7.614376 4.292868 47 H 13.148678 11.233759 4.712729 11.635882 2.464321 48 H 10.445821 10.201627 6.321611 9.276895 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891439 0.0619903 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179405295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 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 -0.000000032 -0.000002956 -0.000001732 2 9 0.000000002 -0.000002381 -0.000000984 3 9 -0.000000005 0.000001207 -0.000001187 4 8 -0.000000019 0.000001294 0.000000343 5 7 -0.000000269 -0.000001255 0.000002371 6 7 0.000000031 -0.000000072 -0.000000958 7 7 -0.000000143 0.000000213 0.000003577 8 7 -0.000000333 -0.000001009 0.000004010 9 7 -0.000000165 0.000002749 0.000001285 10 6 -0.000000040 0.000000066 0.000000029 11 6 0.000000042 -0.000000314 -0.000001579 12 6 -0.000000059 -0.000001231 0.000001035 13 6 -0.000000114 0.000000262 -0.000000522 14 6 0.000000190 0.000000925 -0.000002820 15 6 0.000000213 -0.000001152 -0.000001554 16 6 0.000000153 -0.000000714 -0.000000845 17 6 0.000000087 0.000001801 -0.000000233 18 6 -0.000000038 -0.000000996 -0.000000938 19 6 0.000000004 -0.000000643 -0.000001105 20 6 0.000000098 0.000002171 -0.000000526 21 6 -0.000000105 -0.000002170 0.000002658 22 6 0.000000126 -0.000002832 -0.000001190 23 6 0.000000154 0.000000889 -0.000000779 24 6 0.000000001 -0.000000285 -0.000000479 25 6 -0.000000227 0.000000183 0.000004294 26 6 0.000000107 -0.000001058 -0.000000582 27 6 -0.000000006 0.000001214 0.000000007 28 6 -0.000000157 -0.000000401 0.000000103 29 6 -0.000000098 0.000001966 0.000000493 30 6 -0.000000057 0.000001272 0.000000404 31 6 0.000000249 0.000001914 0.000000719 32 1 0.000000159 -0.000001331 -0.000002173 33 1 -0.000000074 -0.000001406 0.000001494 34 1 -0.000000096 -0.000002440 0.000000514 35 1 0.000000202 0.000001924 -0.000002311 36 1 0.000000256 0.000001444 -0.000002974 37 1 0.000000253 0.000000654 -0.000003923 38 1 -0.000000054 0.000001487 0.000001547 39 1 0.000000070 0.000002799 0.000000127 40 1 0.000000074 -0.000001561 -0.000001365 41 1 0.000000061 0.000003315 -0.000000387 42 1 -0.000000283 -0.000002963 0.000002343 43 1 0.000000016 -0.000003545 -0.000001195 44 1 -0.000000309 0.000001059 0.000005174 45 1 0.000000052 -0.000002243 -0.000000974 46 1 0.000000059 0.000001819 0.000000089 47 1 0.000000033 -0.000000889 -0.000000150 48 1 -0.000000009 0.000003218 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005174 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000123 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.05D-11 DEPred=-4.77D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.12284593D-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: 0.47552 0.52448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 0.00000 0.00000 1.90935 A14 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92862 A22 1.90035 -0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 -0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92178 A58 2.11125 0.00000 -0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 -0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00646 0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 -0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00001 0.00001 3.12558 D5 -2.88205 0.00000 0.00001 -0.00000 0.00001 -2.88204 D6 -0.80309 0.00000 0.00001 -0.00000 0.00001 -0.80309 D7 1.32070 -0.00000 0.00001 -0.00000 0.00001 1.32070 D8 3.02904 0.00000 0.00000 0.00002 0.00002 3.02906 D9 0.01517 0.00000 -0.00000 -0.00000 -0.00000 0.01517 D10 -1.02208 -0.00000 -0.00001 0.00001 -0.00000 -1.02208 D11 1.05279 -0.00000 -0.00001 0.00001 0.00000 1.05279 D12 3.12417 -0.00000 -0.00001 0.00001 0.00000 3.12417 D13 1.96264 -0.00000 -0.00001 0.00003 0.00002 1.96267 D14 -2.24568 -0.00000 -0.00001 0.00003 0.00003 -2.24565 D15 -0.17429 -0.00000 -0.00001 0.00003 0.00003 -0.17426 D16 -0.02115 -0.00000 -0.00000 0.00000 0.00000 -0.02115 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 -0.00000 -0.00002 -0.00002 -3.01889 D19 0.12804 -0.00000 -0.00000 -0.00002 -0.00002 0.12802 D20 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D21 3.13555 -0.00000 -0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13131 -0.00000 -0.00000 0.00000 0.00000 3.13131 D26 0.01682 0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 -0.00000 0.00000 0.00000 -3.13040 D28 -0.00737 0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D30 -0.90951 -0.00000 -0.00000 0.00001 0.00001 -0.90951 D31 1.23911 -0.00000 -0.00000 0.00001 0.00001 1.23912 D32 -2.99362 -0.00000 -0.00000 0.00001 0.00001 -2.99361 D33 -2.97548 -0.00000 -0.00000 0.00001 0.00001 -2.97547 D34 -0.82685 -0.00000 -0.00000 0.00001 0.00001 -0.82684 D35 1.22360 -0.00000 -0.00000 0.00001 0.00001 1.22361 D36 1.18434 0.00000 -0.00000 0.00001 0.00001 1.18434 D37 -2.95022 -0.00000 -0.00000 0.00001 0.00001 -2.95021 D38 -0.89977 0.00000 -0.00000 0.00001 0.00001 -0.89976 D39 1.29237 -0.00000 -0.00001 -0.00000 -0.00001 1.29236 D40 -0.78819 -0.00000 -0.00001 -0.00000 -0.00001 -0.78820 D41 -2.89797 -0.00000 -0.00001 -0.00000 -0.00001 -2.89797 D42 -2.94350 -0.00000 -0.00001 0.00000 -0.00000 -2.94350 D43 1.25912 -0.00000 -0.00001 -0.00000 -0.00001 1.25912 D44 -0.85065 -0.00000 -0.00001 -0.00000 -0.00001 -0.85065 D45 -0.83202 -0.00000 -0.00000 0.00000 -0.00000 -0.83203 D46 -2.91259 -0.00000 -0.00001 -0.00000 -0.00001 -2.91259 D47 1.26083 -0.00000 -0.00001 -0.00000 -0.00001 1.26082 D48 -3.03555 -0.00000 -0.00000 0.00000 -0.00000 -3.03555 D49 0.10957 -0.00000 -0.00001 0.00000 -0.00000 0.10957 D50 1.19039 -0.00000 -0.00000 0.00000 -0.00000 1.19039 D51 -1.94767 -0.00000 -0.00001 0.00000 -0.00000 -1.94768 D52 -0.92828 0.00000 -0.00000 0.00000 -0.00000 -0.92828 D53 2.21684 0.00000 -0.00000 0.00000 -0.00000 2.21684 D54 1.10989 -0.00000 -0.00000 0.00000 0.00000 1.10990 D55 -0.99033 -0.00000 -0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 -0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03373 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86271 -0.00000 0.00001 0.00001 0.00001 1.86273 D64 -1.27693 0.00000 0.00001 0.00001 0.00002 -1.27691 D65 -2.26089 -0.00000 0.00001 0.00001 0.00001 -2.26088 D66 0.88265 0.00000 0.00001 0.00001 0.00002 0.88267 D67 -0.17237 -0.00000 0.00001 0.00001 0.00001 -0.17236 D68 2.97117 0.00000 0.00001 0.00001 0.00002 2.97119 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 -0.00000 0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 0.00000 0.00624 D75 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 -0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D86 -3.12533 0.00000 -0.00000 -0.00001 -0.00001 -3.12533 D87 3.13819 -0.00000 -0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D89 -2.95276 -0.00000 -0.00001 -0.00007 -0.00008 -2.95284 D90 0.18919 -0.00000 -0.00001 -0.00007 -0.00008 0.18911 D91 0.19859 -0.00000 -0.00001 -0.00007 -0.00008 0.19851 D92 -2.94264 -0.00000 -0.00001 -0.00007 -0.00008 -2.94272 D93 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02368 0.00000 -0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01178 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.814463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744503 -1.571595 2.611190 2 9 0 -3.549512 -0.897131 1.751071 3 9 0 -6.947302 -0.978524 -1.464759 4 8 0 -0.786422 0.288450 -1.238383 5 7 0 -2.180524 2.002250 0.773495 6 7 0 1.563257 -1.046931 0.241353 7 7 0 -1.974273 2.736707 -0.338697 8 7 0 -3.798851 3.473470 0.762339 9 7 0 8.678243 0.816100 -1.719440 10 6 0 -1.504057 -0.188470 -0.127725 11 6 0 -0.870761 -1.550157 0.279549 12 6 0 -1.369828 0.828196 1.031387 13 6 0 -2.977512 -0.400394 -0.488780 14 6 0 -0.778379 -2.495448 -0.920838 15 6 0 0.492169 -1.365277 0.895419 16 6 0 -3.933656 -0.749684 0.462333 17 6 0 -3.426588 -0.254416 -1.801826 18 6 0 2.659909 -0.941224 1.072552 19 6 0 -5.271456 -0.949379 0.170842 20 6 0 -4.760822 -0.446782 -2.148054 21 6 0 -3.278447 2.444681 1.407182 22 6 0 2.403250 -1.186831 2.393767 23 6 0 -5.659426 -0.790778 -1.151140 24 6 0 3.963370 -0.574835 0.487432 25 6 0 -2.968149 3.607892 -0.299635 26 6 0 5.148901 -0.668049 1.227503 27 6 0 4.018661 -0.123218 -0.836957 28 6 0 6.363528 -0.309242 0.665124 29 6 0 5.229513 0.236524 -1.409455 30 6 0 6.405831 0.145855 -0.657918 31 6 0 7.664684 0.517212 -1.246602 32 1 0 -1.528609 -1.982823 1.041165 33 1 0 -0.322137 1.130787 1.103910 34 1 0 -1.694205 0.405364 1.982300 35 1 0 -0.109009 -2.071937 -1.670162 36 1 0 -1.764312 -2.646611 -1.366376 37 1 0 -0.385588 -3.463910 -0.603958 38 1 0 -1.010291 1.228983 -1.350758 39 1 0 -2.700478 0.008104 -2.562266 40 1 0 -5.980408 -1.215610 0.944470 41 1 0 -5.107698 -0.334437 -3.168005 42 1 0 -3.645384 1.993856 2.318810 43 1 0 3.080907 -1.154983 3.233776 44 1 0 -3.090178 4.364772 -1.060769 45 1 0 5.128683 -1.036239 2.247713 46 1 0 3.098678 -0.057720 -1.406093 47 1 0 7.280417 -0.384305 1.238807 48 1 0 5.271362 0.588553 -2.434114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430945 0.000000 3 F 8.725191 4.679013 0.000000 4 O 4.541224 4.239942 6.293879 0.000000 5 N 4.970440 3.352043 6.051196 2.988024 0.000000 6 N 2.561594 5.333113 8.680156 3.081209 4.857631 7 N 5.886853 4.478090 6.308881 2.866076 1.348680 8 N 7.036547 4.487974 5.890073 4.818918 2.187143 9 N 9.348780 12.825662 15.730327 9.491560 11.204218 10 C 3.804039 2.866351 5.660457 1.405707 2.463547 11 C 2.836562 3.125305 6.347734 2.385730 3.818253 12 C 3.567236 2.871537 6.372064 2.404901 1.449875 13 C 4.983465 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168081 6.375933 2.801961 5.006602 15 C 1.746457 4.157703 7.814458 2.987092 4.300976 16 C 5.213280 1.352832 3.584427 3.724948 3.277718 17 C 6.213507 3.612655 3.610177 2.753661 3.643830 18 C 2.536445 6.246538 9.936692 4.327784 5.673030 19 C 6.521826 2.337722 2.341901 4.861447 4.316152 20 C 7.363709 4.107708 2.351667 4.142936 4.603384 21 C 5.810700 3.370377 5.781598 4.225936 1.342661 22 C 1.716613 5.994361 10.117532 5.054006 5.814336 23 C 7.468273 3.589690 1.338743 4.991845 4.858804 24 C 3.983087 7.625225 11.091293 5.126814 6.668630 25 C 7.005981 4.983835 6.182749 4.081651 2.085677 26 C 4.704222 8.717167 12.396080 6.497964 7.813904 27 C 4.970677 8.035800 11.017170 4.839363 6.748413 28 C 6.078993 9.989658 13.496761 7.423096 8.851868 29 C 6.288895 9.399223 12.237411 6.018591 7.924123 30 C 6.759241 10.295626 13.424656 7.217047 8.900598 31 C 8.193570 11.693786 14.689962 8.454206 10.159442 32 H 2.793050 2.401405 6.053966 3.302403 4.046906 33 H 3.272993 3.866164 7.412157 2.532080 2.078996 34 H 3.201744 2.278623 6.433692 3.348215 2.061010 35 H 4.394179 4.992201 6.928203 2.493341 5.182822 36 H 4.823986 3.995760 5.445694 3.096326 5.134607 37 H 3.898095 4.705841 7.069244 3.826665 5.915918 38 H 5.159416 4.537550 6.335155 0.973319 2.545553 39 H 6.413111 4.488339 4.495939 2.344114 3.921004 40 H 6.937515 2.580947 2.606814 5.831341 4.982266 41 H 8.317326 5.190557 2.588443 4.773349 5.437268 42 H 5.662952 2.947766 5.835504 4.871929 2.129291 43 H 2.453562 6.799071 11.075756 6.086045 6.610882 44 H 7.964202 5.983733 6.602381 4.685643 3.126261 45 H 4.431677 8.693508 12.633891 6.992577 8.051724 46 H 4.896174 7.407478 10.088262 3.904095 6.071578 47 H 6.783160 10.854159 14.494494 8.465398 9.768397 48 H 7.114337 9.875771 12.356825 6.181956 8.235163 6 7 8 9 10 6 N 0.000000 7 N 5.212148 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911979 12.996104 0.000000 10 C 3.206491 2.970231 4.412267 10.354803 0.000000 11 C 2.485787 4.469583 5.834691 10.038855 1.555997 12 C 3.569768 2.425881 3.601390 10.417818 1.547634 13 C 4.644317 3.297031 4.152916 11.783506 1.531778 14 C 2.988670 5.398564 6.898139 10.051458 2.545149 15 C 1.294749 4.942939 6.468696 8.866098 2.533104 16 C 5.509377 4.078695 4.235942 12.894642 2.562437 17 C 5.449881 3.632738 4.539896 12.152354 2.550116 18 C 1.380113 6.082306 7.829517 6.863218 4.398399 19 C 6.835773 4.971748 4.698939 14.187466 3.855052 20 C 6.787003 4.601438 4.976359 13.505075 3.841220 21 C 6.082155 2.198691 1.321003 12.465572 3.526739 22 C 2.314746 6.482532 7.927548 7.765677 4.756227 23 C 7.360149 5.165613 5.030600 14.438621 4.321718 24 C 2.458449 6.848678 8.758791 5.388415 5.515473 25 C 6.518718 1.322225 1.354963 12.060199 4.072528 26 C 3.738032 8.048910 9.870705 4.831503 6.806503 27 C 2.836372 6.659031 8.752566 4.834542 5.568454 28 C 4.875077 8.933330 10.843999 3.508624 7.908355 29 C 4.220647 7.700128 9.833914 3.510803 6.867635 30 C 5.067736 8.777275 10.827081 2.596134 7.934683 31 C 6.472092 9.932771 12.007829 1.157675 9.263675 32 H 3.327947 4.937267 5.916323 10.937767 2.141638 33 H 3.006854 2.718390 4.206230 9.438071 2.157382 34 H 3.968768 3.301610 3.915496 11.020856 2.200228 35 H 2.738796 5.326825 7.091088 9.249810 2.805836 36 H 4.026970 5.484553 6.791625 11.007360 2.764859 37 H 3.217815 6.406398 7.851393 10.085426 3.493748 38 H 3.786522 2.055908 4.156798 9.704334 1.936179 39 H 5.210836 3.594010 4.926274 11.438466 2.719753 40 H 7.578239 5.772040 5.174923 15.036632 4.716179 41 H 7.525491 5.220657 5.626796 13.909502 4.717080 42 H 6.379040 3.225955 2.153001 13.021764 3.915784 43 H 3.357013 7.311817 8.652263 7.729792 5.766778 44 H 7.255102 2.101720 2.149502 12.309454 4.911046 45 H 4.091193 8.448469 10.111611 5.636385 7.096102 46 H 2.459702 5.889226 8.046571 5.656262 4.778753 47 H 5.841225 9.893357 11.741364 3.485128 8.892285 48 H 4.856230 7.842484 10.040360 3.488463 7.199270 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899693 3.067917 0.000000 15 C 1.507002 2.880425 3.858198 2.488045 0.000000 16 C 3.171039 3.063779 1.393136 3.862204 4.489370 17 C 3.541655 3.664616 1.395375 3.579298 4.885263 18 C 3.669507 4.401287 5.874587 4.267439 2.215918 19 C 4.442845 4.372987 2.449217 4.875432 5.823861 20 C 4.716277 4.820089 2.436296 4.643591 6.140055 21 C 4.798670 2.529243 3.432154 6.006238 5.384722 22 C 3.914214 4.489157 6.154686 4.777222 2.434979 23 C 5.055179 5.077908 2.789943 5.175283 6.508500 24 C 4.935918 5.541424 7.011366 5.306238 3.583362 25 C 5.598211 3.471737 4.012757 6.513966 6.175303 26 C 6.157358 6.691116 8.309985 6.564099 4.720334 27 C 5.214325 5.782017 7.010313 5.352206 4.120677 28 C 7.350067 7.825134 9.412483 7.635549 5.970017 29 C 6.577105 7.061097 8.283029 6.617944 5.506418 30 C 7.530212 7.986252 9.400751 7.658883 6.298235 31 C 8.913865 9.322466 10.708531 8.970372 7.718613 32 H 1.095456 2.815518 2.635172 2.162194 2.118054 33 H 2.857975 1.092922 3.454300 4.178199 2.633799 34 H 2.720567 1.090066 2.898682 4.204957 3.016076 35 H 2.157289 4.159184 3.523923 1.090369 2.728184 36 H 2.170188 4.240186 2.699541 1.092437 3.442273 37 H 2.162968 4.697368 4.014532 1.092069 2.724491 38 H 3.225057 2.442236 2.695893 3.756329 3.746049 39 H 3.721822 3.918868 2.131423 3.557601 4.902526 40 H 5.163578 5.044021 3.425809 5.672607 6.474493 41 H 5.596002 5.740931 3.423491 5.335048 6.995181 42 H 4.941370 2.862581 3.749806 6.234491 5.516263 43 H 4.949677 5.347202 7.150613 5.826814 3.494811 44 H 6.458224 4.454671 4.800695 7.240623 7.035151 45 H 6.334912 6.869223 8.579225 6.860204 4.840891 46 H 4.563464 5.166595 6.154589 4.605384 3.714909 47 H 8.289818 8.737272 10.402400 8.606113 6.867352 48 H 7.047249 7.494834 8.532659 6.957042 6.143608 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624511 6.766033 0.000000 19 C 1.383674 2.788894 7.982462 0.000000 20 C 2.755008 1.391783 8.104568 2.427062 0.000000 21 C 3.394997 4.195808 6.844005 4.125562 4.816398 22 C 6.639120 7.242887 1.368139 7.993679 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899001 7.743051 1.474997 9.247839 9.114478 25 C 4.527833 4.169433 7.365622 5.127894 4.803198 26 C 9.115096 9.104226 2.508728 10.477572 10.471196 27 C 8.082076 7.508656 2.482251 9.381070 8.882735 28 C 10.308594 10.096297 3.779179 11.663059 11.475367 29 C 9.404247 8.678886 3.761691 10.685226 10.040878 30 C 10.438483 9.906826 4.267107 11.757781 11.281217 31 C 11.791818 11.131936 5.705549 13.095945 12.495403 32 H 2.764042 3.830446 4.316202 3.979243 4.793510 33 H 4.121997 4.472103 3.631365 5.449171 5.724152 34 H 2.942716 4.213796 4.647499 4.232427 5.214414 35 H 4.574255 3.785108 4.058066 5.594666 4.950643 36 H 3.412998 2.945399 5.332021 4.188519 3.798597 37 H 4.592688 4.580766 4.295309 5.549314 5.534434 38 H 3.968436 2.870963 4.904345 5.021758 4.184537 39 H 3.353083 1.083707 6.545753 3.872542 2.150235 40 H 2.153773 3.871438 8.645621 1.082586 3.412065 41 H 3.837989 2.167713 8.870526 3.398951 1.083164 42 H 3.325150 4.699175 7.065732 3.990051 5.210930 43 H 7.553096 8.277427 2.212198 8.898641 9.537209 44 H 5.402681 4.690335 8.109757 5.874950 5.208099 45 H 9.240979 9.497509 2.735851 10.605840 10.838475 46 H 7.309141 6.540213 2.667730 8.563931 7.904025 47 H 11.246859 11.131140 4.656919 12.609892 12.508643 48 H 9.742311 8.761547 4.632128 10.968229 10.089522 21 22 23 24 25 21 C 0.000000 22 C 6.814903 0.000000 23 C 4.762589 8.816460 0.000000 24 C 7.899831 2.538233 9.763695 0.000000 25 C 2.088677 7.687373 5.226502 8.133918 0.000000 26 C 8.985631 3.027855 11.067652 1.400670 9.300662 27 C 8.054691 3.765422 9.706169 1.400365 7.938854 28 C 10.054970 4.409328 12.168899 2.421337 10.166361 29 C 9.230102 4.947545 10.940341 2.420662 8.933056 30 C 10.165357 5.206677 12.111605 2.792282 9.999278 31 C 11.424090 6.621083 13.388497 4.230741 11.113334 32 H 4.774798 4.233516 4.826056 5.696568 5.926729 33 H 3.249317 3.803001 6.104450 4.653467 3.886819 34 H 2.645637 4.415148 5.193474 5.933260 4.133564 35 H 6.317850 4.859052 5.719955 4.845699 6.504882 36 H 5.992202 5.799846 4.319995 6.366726 6.458016 37 H 6.879300 4.684983 5.937879 5.333978 7.534761 38 H 3.772093 5.613367 5.072843 5.600893 3.255345 39 H 4.693343 7.213749 3.374146 7.351690 4.260237 40 H 4.573010 8.508056 2.162196 9.974878 5.821312 41 H 5.657030 9.384787 2.140186 9.782857 5.324207 42 H 1.081181 6.834351 4.883759 8.236822 3.149606 43 H 7.532291 1.079745 9.785375 2.942399 8.471190 44 H 3.132567 8.540016 5.760980 8.749239 1.080316 45 H 9.138005 2.733495 11.313521 2.160888 9.675517 46 H 7.405690 4.024606 8.792426 2.144887 7.174074 47 H 10.932572 5.075898 13.164976 3.406416 11.105744 48 H 9.555103 5.889524 11.091920 3.405840 9.031165 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808267 6.144728 8.076393 7.523514 8.388891 33 H 5.760498 4.917522 6.853053 6.159345 7.024221 34 H 6.967785 6.392531 8.195894 7.711705 8.523420 35 H 6.165467 4.639978 7.103126 5.822094 6.956032 36 H 7.644307 6.331712 8.697820 7.564914 8.663199 37 H 6.465420 5.532804 7.557319 6.772843 7.691338 38 H 6.941311 5.232858 7.797636 6.318511 7.526756 39 H 8.742556 6.938355 9.626680 8.016602 9.304320 40 H 11.146365 10.215096 12.380319 11.546081 12.563445 41 H 11.163763 9.421721 12.094732 10.501259 11.793751 42 H 9.252898 8.554440 10.402752 9.785293 10.644385 43 H 2.922128 4.302881 4.253099 5.302112 5.281342 44 H 9.922091 8.409979 10.686331 9.294153 10.398833 45 H 1.084805 3.403079 2.134937 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875050 1.084173 3.406601 2.154887 48 H 3.873174 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348096 3.339773 0.000000 34 H 9.900866 2.572275 1.783362 0.000000 35 H 8.204475 3.061781 4.242446 4.689387 0.000000 36 H 9.946361 2.508470 4.738240 4.531347 1.778360 37 H 9.003844 2.491294 4.902253 4.834511 1.775070 38 H 8.704750 4.038026 2.551194 3.500767 3.436627 39 H 10.460725 4.280396 4.511958 4.671561 3.440659 40 H 13.928102 4.518460 6.127563 4.698530 6.484052 41 H 12.944144 5.765776 6.580101 6.222932 5.499939 42 H 11.950325 4.682637 3.642092 2.538433 6.704366 43 H 6.624276 5.171123 4.619717 5.177120 5.921569 44 H 11.423892 6.866483 4.775620 5.185164 7.119688 45 H 4.588546 6.831642 5.976264 6.978573 6.622374 46 H 4.604824 5.577354 4.406205 5.887902 3.796849 47 H 2.671639 8.955069 7.753227 9.039923 8.118733 48 H 2.672689 8.057863 6.640697 8.249691 6.050638 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948294 4.792829 0.000000 39 H 3.058443 4.609617 2.411437 0.000000 40 H 5.016297 6.225311 5.995513 4.955059 0.000000 41 H 4.446375 6.218220 4.747148 2.505786 4.295409 42 H 6.217150 6.996860 4.581973 5.353593 4.200216 43 H 6.845620 5.663563 6.590839 8.268694 9.346231 44 H 7.142186 8.295285 3.774016 4.624599 6.596596 45 H 7.947851 6.665793 7.467746 9.247828 11.186712 46 H 5.509320 4.938184 4.306076 5.913652 9.449638 47 H 9.680503 8.464477 8.834273 10.687395 13.290116 48 H 7.817101 7.195346 6.406479 7.993971 11.885797 41 42 43 44 45 41 H 0.000000 42 H 6.137137 0.000000 43 H 10.426378 7.483003 0.000000 44 H 5.531130 4.165460 9.327010 0.000000 45 H 11.601984 9.282822 2.275919 10.376255 0.000000 46 H 8.397947 7.972843 4.767881 7.614435 4.292869 47 H 13.148683 11.233662 4.712719 11.635765 2.464318 48 H 10.445831 10.201643 6.321628 9.276921 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619904 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3175468561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000296 -0.000003124 -0.000001548 2 9 0.000000035 -0.000002326 -0.000000985 3 9 0.000000193 0.000001214 -0.000001113 4 8 0.000000085 0.000001386 0.000000590 5 7 0.000000210 -0.000000826 0.000002726 6 7 0.000000172 -0.000000308 -0.000001284 7 7 -0.000000273 0.000000421 0.000003175 8 7 -0.000000386 -0.000001455 0.000004171 9 7 0.000000093 0.000002871 0.000001223 10 6 -0.000000069 0.000000058 -0.000000350 11 6 0.000000125 -0.000000485 -0.000001716 12 6 -0.000000244 -0.000001456 0.000001024 13 6 0.000000211 0.000000363 -0.000000106 14 6 0.000000255 0.000001134 -0.000002723 15 6 -0.000000231 -0.000000892 -0.000001547 16 6 -0.000000087 -0.000000911 -0.000000984 17 6 -0.000000029 0.000001806 -0.000000206 18 6 0.000000268 -0.000001132 -0.000000884 19 6 0.000000156 -0.000000583 -0.000000999 20 6 0.000000102 0.000002130 -0.000000421 21 6 -0.000000800 -0.000001828 0.000002963 22 6 -0.000000152 -0.000002431 -0.000001283 23 6 -0.000000079 0.000000860 -0.000001037 24 6 -0.000000038 -0.000000291 -0.000000561 25 6 0.000000062 0.000000141 0.000004033 26 6 -0.000000256 -0.000001212 -0.000000530 27 6 0.000000050 0.000001169 0.000000441 28 6 0.000000356 -0.000000228 -0.000000310 29 6 -0.000000055 0.000002140 0.000000358 30 6 -0.000000142 0.000001280 0.000000645 31 6 -0.000000045 0.000001590 0.000000824 32 1 0.000000087 -0.000001387 -0.000002244 33 1 -0.000000127 -0.000001350 0.000001385 34 1 -0.000000017 -0.000002418 0.000000584 35 1 0.000000139 0.000001872 -0.000002282 36 1 0.000000188 0.000001448 -0.000003014 37 1 0.000000256 0.000000629 -0.000003888 38 1 -0.000000073 0.000001435 0.000001492 39 1 -0.000000000 0.000002736 0.000000040 40 1 0.000000027 -0.000001543 -0.000001475 41 1 0.000000084 0.000003283 -0.000000328 42 1 -0.000000071 -0.000003079 0.000002383 43 1 -0.000000032 -0.000003532 -0.000001152 44 1 -0.000000257 0.000000961 0.000005123 45 1 0.000000025 -0.000002284 -0.000001059 46 1 -0.000000031 0.000001875 0.000000125 47 1 -0.000000029 -0.000000933 -0.000000276 48 1 0.000000047 0.000003212 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005123 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000098 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.73D-11 DEPred=-3.81D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.87391835D-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: 0.32135 0.67865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 -0.00000 -0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 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-3.13883 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.253379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571600 2.611215 2 9 0 -3.549527 -0.897148 1.751075 3 9 0 -6.947295 -0.978497 -1.464779 4 8 0 -0.786406 0.288425 -1.238359 5 7 0 -2.180508 2.002250 0.773488 6 7 0 1.563251 -1.046945 0.241368 7 7 0 -1.974200 2.736718 -0.338687 8 7 0 -3.798844 3.473460 0.762253 9 7 0 8.678203 0.816166 -1.719466 10 6 0 -1.504053 -0.188485 -0.127705 11 6 0 -0.870766 -1.550171 0.279583 12 6 0 -1.369832 0.828188 1.031404 13 6 0 -2.977507 -0.400401 -0.488770 14 6 0 -0.778392 -2.495476 -0.920794 15 6 0 0.492168 -1.365290 0.895444 16 6 0 -3.933660 -0.749692 0.462334 17 6 0 -3.426573 -0.254412 -1.801818 18 6 0 2.659908 -0.941234 1.072560 19 6 0 -5.271459 -0.949376 0.170833 20 6 0 -4.760806 -0.446766 -2.148056 21 6 0 -3.278472 2.444667 1.407115 22 6 0 2.403259 -1.186835 2.393778 23 6 0 -5.659419 -0.790763 -1.151150 24 6 0 3.963363 -0.574837 0.487431 25 6 0 -2.968082 3.607897 -0.299673 26 6 0 5.148908 -0.668105 1.227471 27 6 0 4.018631 -0.123155 -0.836937 28 6 0 6.363528 -0.309284 0.665085 29 6 0 5.229475 0.236603 -1.409442 30 6 0 6.405808 0.145881 -0.657934 31 6 0 7.664653 0.517256 -1.246625 32 1 0 -1.528613 -1.982827 1.041206 33 1 0 -0.322139 1.130766 1.103945 34 1 0 -1.694233 0.405365 1.982313 35 1 0 -0.109023 -2.071976 -1.670126 36 1 0 -1.764327 -2.646640 -1.366327 37 1 0 -0.385603 -3.463936 -0.603905 38 1 0 -1.010255 1.228963 -1.350733 39 1 0 -2.700457 0.008109 -2.562251 40 1 0 -5.980419 -1.215606 0.944454 41 1 0 -5.107675 -0.334411 -3.168009 42 1 0 -3.645457 1.993831 2.318719 43 1 0 3.080923 -1.154975 3.233782 44 1 0 -3.090071 4.364785 -1.060805 45 1 0 5.128707 -1.036352 2.247662 46 1 0 3.098636 -0.057617 -1.406050 47 1 0 7.280428 -0.384388 1.238745 48 1 0 5.271307 0.588684 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725218 4.679013 0.000000 4 O 4.541214 4.239945 6.293879 0.000000 5 N 4.970452 3.352073 6.051194 2.988017 0.000000 6 N 2.561594 5.333118 8.680151 3.081184 4.857621 7 N 5.886843 4.478140 6.308929 2.866077 1.348681 8 N 7.036575 4.487999 5.890020 4.818887 2.187143 9 N 9.348778 12.825657 15.730286 9.491513 11.204162 10 C 3.804043 2.866353 5.660457 1.405707 2.463546 11 C 2.836563 3.125298 6.347742 2.385728 3.818254 12 C 3.567246 2.871546 6.372059 2.404902 1.449875 13 C 4.983478 2.364501 4.128681 2.416048 2.828646 14 C 3.955739 4.168060 6.375932 2.801966 5.006602 15 C 1.746457 4.157711 7.814466 2.987078 4.300976 16 C 5.213303 1.352832 3.584427 3.724949 3.277734 17 C 6.213519 3.612655 3.610177 2.753659 3.643817 18 C 2.536445 6.246552 9.936692 4.327758 5.673022 19 C 6.521853 2.337722 2.341901 4.861447 4.316163 20 C 7.363726 4.107708 2.351667 4.142935 4.603373 21 C 5.810738 3.370386 5.781530 4.225908 1.342661 22 C 1.716613 5.994385 10.117546 5.053986 5.814338 23 C 7.468297 3.589690 1.338742 4.991844 4.858804 24 C 3.983087 7.625234 11.091281 5.126780 6.668610 25 C 7.005985 4.983882 6.182769 4.081634 2.085677 26 C 4.704225 8.717189 12.396075 6.497940 7.813913 27 C 4.970673 8.035788 11.017138 4.839310 6.748344 28 C 6.078995 9.989675 13.496747 7.423067 8.851864 29 C 6.288891 9.399209 12.237372 6.018537 7.924049 30 C 6.759240 10.295626 13.424626 7.217005 8.900556 31 C 8.193569 11.693784 14.689925 8.454161 10.159394 32 H 2.793052 2.401396 6.053987 3.302404 4.046909 33 H 3.272980 3.866167 7.412154 2.532088 2.078995 34 H 3.201780 2.278624 6.433676 3.348216 2.061010 35 H 4.394175 4.992184 6.928191 2.493344 5.182820 36 H 4.823985 3.995730 5.445691 3.096338 5.134608 37 H 3.898089 4.705820 7.069251 3.826667 5.915918 38 H 5.159399 4.537562 6.335167 0.973319 2.545542 39 H 6.413116 4.488340 4.495939 2.344112 3.920983 40 H 6.937546 2.580947 2.606814 5.831342 4.982283 41 H 8.317342 5.190557 2.588443 4.773347 5.437250 42 H 5.663011 2.947741 5.835386 4.871897 2.129291 43 H 2.453563 6.799100 11.075774 6.086023 6.610883 44 H 7.964198 5.983787 6.602427 4.685628 3.126261 45 H 4.431682 8.693545 12.633898 6.992563 8.051765 46 H 4.896167 7.407451 10.088221 3.904026 6.071475 47 H 6.783165 10.854185 14.494486 8.465373 9.768410 48 H 7.114332 9.875746 12.356773 6.181893 8.235062 6 7 8 9 10 6 N 0.000000 7 N 5.212114 0.000000 8 N 7.032599 2.254814 0.000000 9 N 7.611741 10.911863 12.996033 0.000000 10 C 3.206482 2.970246 4.412247 10.354776 0.000000 11 C 2.485786 4.469591 5.834679 10.038853 1.555997 12 C 3.569770 2.425880 3.601389 10.417795 1.547634 13 C 4.644309 3.297069 4.152885 11.783473 1.531778 14 C 2.988671 5.398579 6.898114 10.051470 2.545149 15 C 1.294749 4.942925 6.468696 8.866097 2.533101 16 C 5.509375 4.078746 4.235934 12.894621 2.562438 17 C 5.449869 3.632767 4.539832 12.152306 2.550115 18 C 1.380113 6.082261 7.829514 6.863217 4.398391 19 C 6.835771 4.971802 4.698919 14.187440 3.855052 20 C 6.786993 4.601474 4.976288 13.505024 3.841220 21 C 6.082154 2.198691 1.321003 12.465537 3.526715 22 C 2.314747 6.482498 7.927567 7.765676 4.756224 23 C 7.360143 5.165661 5.030551 14.438581 4.321718 24 C 2.458448 6.848613 8.758772 5.388414 5.515459 25 C 6.518686 1.322225 1.354964 12.060080 4.072526 26 C 3.738028 8.048871 9.870727 4.831504 6.806499 27 C 2.836375 6.658915 8.752483 4.834542 5.568422 28 C 4.875073 8.933274 10.844003 3.508625 7.908346 29 C 4.220648 7.700002 9.833822 3.510803 6.867602 30 C 5.067735 8.777179 10.827033 2.596135 7.934661 31 C 6.472091 9.932666 12.007769 1.157675 9.263651 32 H 3.327948 4.937282 5.916319 10.937768 2.141639 33 H 3.006853 2.718376 4.206239 9.438050 2.157384 34 H 3.968790 3.301610 3.915501 11.020860 2.200227 35 H 2.738795 5.326833 7.091058 9.249818 2.805835 36 H 4.026970 5.484581 6.791593 11.007369 2.764861 37 H 3.217820 6.406409 7.851373 10.085452 3.493748 38 H 3.786487 2.055906 4.156766 9.704256 1.936181 39 H 5.210819 3.594022 4.926199 11.438407 2.719752 40 H 7.578241 5.772097 5.174920 15.036614 4.716180 41 H 7.525478 5.220686 5.626711 13.909441 4.717079 42 H 6.379055 3.225955 2.153001 13.021768 3.915750 43 H 3.357013 7.311776 8.652286 7.729788 5.766775 44 H 7.255060 2.101720 2.149503 12.309298 4.911048 45 H 4.091185 8.448463 10.111677 5.636387 7.096108 46 H 2.459709 5.889078 8.046445 5.656262 4.778707 47 H 5.841220 9.893318 11.741394 3.485128 8.892282 48 H 4.856233 7.842328 10.040226 3.488462 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520059 2.530805 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541663 3.664608 1.395375 3.579307 4.885264 18 C 3.669506 4.401290 5.874581 4.267439 2.215917 19 C 4.442847 4.372986 2.449217 4.875421 5.823869 20 C 4.716286 4.820081 2.436296 4.643599 6.140058 21 C 4.798657 2.529243 3.432109 6.006211 5.384729 22 C 3.914214 4.489165 6.154690 4.777220 2.434979 23 C 5.055186 5.077903 2.789943 5.175282 6.508507 24 C 4.935917 5.541422 7.011353 5.306240 3.583361 25 C 5.598209 3.471736 4.012768 6.513962 6.175291 26 C 6.157353 6.691137 8.309980 6.564085 4.720332 27 C 5.214326 5.781980 7.010281 5.352230 4.120677 28 C 7.350062 7.825145 9.412471 7.635540 5.970015 29 C 6.577105 7.061060 8.282993 6.617968 5.506418 30 C 7.530209 7.986237 9.400725 7.658889 6.298234 31 C 8.913862 9.322448 10.708502 8.970380 7.718612 32 H 1.095456 2.815512 2.635183 2.162195 2.118055 33 H 2.857970 1.092922 3.454301 4.178201 2.633793 34 H 2.720571 1.090066 2.898672 4.204958 3.016099 35 H 2.157289 4.159189 3.523913 1.090369 2.728183 36 H 2.170188 4.240185 2.699537 1.092437 3.442272 37 H 2.162968 4.697368 4.014531 1.092069 2.724490 38 H 3.225055 2.442232 2.695903 3.756336 3.746029 39 H 3.721832 3.918858 2.131423 3.557620 4.902523 40 H 5.163578 5.044022 3.425809 5.672592 6.474503 41 H 5.596014 5.740921 3.423491 5.335061 6.995184 42 H 4.941350 2.862581 3.749733 6.234451 5.516280 43 H 4.949678 5.347207 7.150618 5.826813 3.494812 44 H 6.458225 4.454670 4.800719 7.240625 7.035134 45 H 6.334904 6.869265 8.579230 6.860172 4.840887 46 H 4.563467 5.166531 6.154545 4.605429 3.714910 47 H 8.289813 8.737296 10.402394 8.606095 6.867350 48 H 7.047251 7.494778 8.532612 6.957078 6.143609 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766021 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394968 4.195737 6.844020 4.125520 4.816320 22 C 6.639135 7.242886 1.368139 7.993696 8.514681 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898998 7.743028 1.474997 9.247835 9.114456 25 C 4.527867 4.169423 7.365588 5.127929 4.803195 26 C 9.115104 9.104209 2.508728 10.477578 10.471180 27 C 8.082053 7.508615 2.482249 9.381046 8.882696 28 C 10.308596 10.096272 3.779179 11.663059 11.475342 29 C 9.404220 8.678838 3.761690 10.685197 10.040830 30 C 10.438469 9.906787 4.267106 11.757764 11.281177 31 C 11.791800 11.131892 5.705549 13.095923 12.495357 32 H 2.764048 3.830465 4.316203 3.979255 4.793532 33 H 4.121998 4.472101 3.631360 5.449171 5.724149 34 H 2.942707 4.213782 4.647529 4.232415 5.214398 35 H 4.574239 3.785106 4.058064 5.594650 4.950638 36 H 3.412978 2.945415 5.332020 4.188501 3.798609 37 H 4.592678 4.580779 4.295312 5.549308 5.534448 38 H 3.968448 2.870971 4.904305 5.021771 4.184546 39 H 3.353083 1.083707 6.545733 3.872542 2.150235 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870514 3.398951 1.083164 42 H 3.325078 4.699078 7.065773 3.989958 5.210815 43 H 7.553115 8.277426 2.212197 8.898664 9.537214 44 H 5.402728 4.690343 8.109707 5.875006 5.208118 45 H 9.240999 9.497502 2.735850 10.605859 10.838469 46 H 7.309105 6.540162 2.667728 8.563895 7.903977 47 H 11.246868 11.131119 4.656920 12.609898 12.508623 48 H 9.742273 8.761489 4.632127 10.968188 10.089463 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762524 8.816472 0.000000 24 C 7.899835 2.538232 9.763683 0.000000 25 C 2.088677 7.687356 5.226521 8.133862 0.000000 26 C 8.985675 3.027860 11.067648 1.400670 9.300639 27 C 8.054638 3.765417 9.706137 1.400365 7.938738 28 C 10.055000 4.409331 12.168886 2.421337 10.166317 29 C 9.230044 4.947540 10.940303 2.420662 8.932926 30 C 10.165339 5.206676 12.111576 2.792281 9.999185 31 C 11.424064 6.621082 13.388463 4.230741 11.113228 32 H 4.774787 4.233518 4.826075 5.696569 5.926738 33 H 3.249331 3.802991 6.104448 4.653460 3.886815 34 H 2.645642 4.415183 5.193459 5.933283 4.133566 35 H 6.317822 4.859048 5.719943 4.845699 6.504869 36 H 5.992163 5.799845 4.319992 6.366727 6.458019 37 H 6.879279 4.684982 5.937884 5.333986 7.534758 38 H 3.772064 5.613335 5.072855 5.600841 3.255325 39 H 4.693270 7.213740 3.374146 7.351658 4.260206 40 H 4.572982 8.508080 2.162196 9.974880 5.821358 41 H 5.656944 9.384788 2.140186 9.782830 5.324191 42 H 1.081181 6.834415 4.883646 8.236856 3.149606 43 H 7.532333 1.079745 9.785390 2.942398 8.471169 44 H 3.132568 8.539983 5.761023 8.749161 1.080316 45 H 9.138089 2.733507 11.313527 2.160888 9.675534 46 H 7.405595 4.024597 8.792384 2.144887 7.173920 47 H 10.932625 5.075904 13.164969 3.406416 11.105721 48 H 9.555009 5.889517 11.091869 3.405840 9.030996 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808265 6.144731 8.076392 7.523517 8.388892 33 H 5.760517 4.917482 6.853064 6.159307 7.024207 34 H 6.967833 6.392521 8.195933 7.711694 8.523432 35 H 6.165448 4.640004 7.103112 5.822117 6.956036 36 H 7.644292 6.331733 8.697810 7.564933 8.663204 37 H 6.465402 5.532848 7.557310 6.772886 7.691356 38 H 6.941275 5.232772 7.797590 6.318422 7.526687 39 H 8.742528 6.938306 9.626644 8.016546 9.304271 40 H 11.146379 10.215077 12.380327 11.546058 12.563435 41 H 11.163740 9.421677 12.094699 10.501205 11.793704 42 H 9.252976 8.554416 10.402818 9.785267 10.644402 43 H 2.922137 4.302871 4.253104 5.302103 5.281339 44 H 9.922045 8.409838 10.686260 9.293992 10.398710 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348079 3.339757 0.000000 34 H 9.900874 2.572269 1.783362 0.000000 35 H 8.204481 3.061781 4.242457 4.689394 0.000000 36 H 9.946368 2.508471 4.738243 4.531339 1.778360 37 H 9.003866 2.491294 4.902251 4.834514 1.775070 38 H 8.704677 4.038027 2.551194 3.500763 3.436631 39 H 10.460670 4.280415 4.511956 4.671549 3.440665 40 H 13.928088 4.518469 6.127563 4.698520 6.484033 41 H 12.944088 5.765800 6.580098 6.222915 5.499938 42 H 11.950336 4.682614 3.642114 2.538438 6.704329 43 H 6.624273 5.171126 4.619702 5.177156 5.921566 44 H 11.423752 6.866497 4.775612 5.185166 7.119678 45 H 4.588547 6.831636 5.976304 6.978643 6.622340 46 H 4.604824 5.577359 4.406136 5.887865 3.796901 47 H 2.671639 8.955068 7.753251 9.039975 8.118711 48 H 2.672689 8.057867 6.640643 8.249661 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058475 4.609638 2.411440 0.000000 40 H 5.016273 6.225300 5.995526 4.955059 0.000000 41 H 4.446396 6.218240 4.747155 2.505786 4.295409 42 H 6.217088 6.996827 4.581942 5.353502 4.200135 43 H 6.845620 5.663563 6.590803 8.268683 9.346261 44 H 7.142200 8.295286 3.773999 4.624583 6.596661 45 H 7.947821 6.665749 7.467727 9.247809 11.186740 46 H 5.509359 4.938256 4.305965 5.913595 9.449606 47 H 9.680484 8.464456 8.834236 10.687362 13.290131 48 H 7.817133 7.195409 6.406374 7.993905 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137016 0.000000 43 H 10.426379 7.483081 0.000000 44 H 5.531137 4.165460 9.326971 0.000000 45 H 11.601971 9.282942 2.275945 10.376249 0.000000 46 H 8.397897 7.972774 4.767866 7.614258 4.292868 47 H 13.148653 11.233754 4.712730 11.635714 2.464321 48 H 10.445766 10.201580 6.321616 9.276717 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891410 0.0619909 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3190480074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000002 0.000003 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2620 2184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2562 2075. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000186 -0.000003134 -0.000001661 2 9 0.000000044 -0.000002255 -0.000001020 3 9 0.000000150 0.000001154 -0.000001126 4 8 -0.000000047 0.000001511 0.000000602 5 7 -0.000000257 -0.000000782 0.000002264 6 7 0.000000004 -0.000000285 -0.000001104 7 7 -0.000000054 0.000000273 0.000003078 8 7 -0.000000307 -0.000001446 0.000004288 9 7 0.000000040 0.000002426 0.000001159 10 6 0.000000009 -0.000000105 -0.000000317 11 6 0.000000154 -0.000000511 -0.000001900 12 6 -0.000000199 -0.000001393 0.000001082 13 6 0.000000167 0.000000359 -0.000000232 14 6 0.000000162 0.000001057 -0.000002791 15 6 -0.000000013 -0.000000846 -0.000001368 16 6 0.000000038 -0.000001068 -0.000000857 17 6 0.000000054 0.000001872 -0.000000166 18 6 0.000000139 -0.000001175 -0.000000914 19 6 0.000000112 -0.000000554 -0.000001038 20 6 0.000000042 0.000002119 -0.000000490 21 6 -0.000000273 -0.000001669 0.000003257 22 6 -0.000000038 -0.000002395 -0.000001213 23 6 -0.000000022 0.000000948 -0.000001039 24 6 0.000000130 -0.000000355 -0.000000414 25 6 -0.000000099 -0.000000057 0.000004163 26 6 -0.000000114 -0.000001066 -0.000000554 27 6 0.000000002 0.000001257 0.000000133 28 6 0.000000114 -0.000000285 -0.000000205 29 6 0.000000060 0.000002057 0.000000423 30 6 -0.000000029 0.000001051 0.000000394 31 6 -0.000000109 0.000002309 0.000001048 32 1 0.000000049 -0.000001360 -0.000002271 33 1 -0.000000229 -0.000001191 0.000001348 34 1 -0.000000062 -0.000002487 0.000000660 35 1 0.000000136 0.000001899 -0.000002253 36 1 0.000000158 0.000001434 -0.000003016 37 1 0.000000263 0.000000652 -0.000003912 38 1 -0.000000021 0.000001480 0.000001521 39 1 -0.000000028 0.000002693 0.000000022 40 1 0.000000044 -0.000001565 -0.000001447 41 1 0.000000088 0.000003279 -0.000000341 42 1 -0.000000149 -0.000003020 0.000002388 43 1 0.000000011 -0.000003598 -0.000001135 44 1 -0.000000311 0.000000954 0.000005095 45 1 0.000000009 -0.000002249 -0.000001010 46 1 -0.000000012 0.000001845 0.000000129 47 1 -0.000000013 -0.000000941 -0.000000222 48 1 0.000000021 0.000003162 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005095 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000082 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.59D-11 DEPred=-8.25D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.13214930D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97673 0.02327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.352980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571567 2.611211 2 9 0 -3.549522 -0.897134 1.751073 3 9 0 -6.947290 -0.978527 -1.464781 4 8 0 -0.786411 0.288451 -1.238362 5 7 0 -2.180530 2.002256 0.773496 6 7 0 1.563259 -1.046934 0.241363 7 7 0 -1.974257 2.736713 -0.338692 8 7 0 -3.798881 3.473448 0.762288 9 7 0 8.678235 0.816100 -1.719462 10 6 0 -1.504054 -0.188468 -0.127709 11 6 0 -0.870760 -1.550153 0.279573 12 6 0 -1.369837 0.828203 1.031402 13 6 0 -2.977507 -0.400394 -0.488773 14 6 0 -0.778382 -2.495452 -0.920807 15 6 0 0.492172 -1.365268 0.895437 16 6 0 -3.933657 -0.749688 0.462331 17 6 0 -3.426574 -0.254417 -1.801823 18 6 0 2.659913 -0.941220 1.072558 19 6 0 -5.271455 -0.949383 0.170831 20 6 0 -4.760805 -0.446784 -2.148060 21 6 0 -3.278480 2.444669 1.407149 22 6 0 2.403258 -1.186806 2.393778 23 6 0 -5.659416 -0.790780 -1.151153 24 6 0 3.963372 -0.574837 0.487431 25 6 0 -2.968148 3.607883 -0.299662 26 6 0 5.148916 -0.668121 1.227472 27 6 0 4.018648 -0.123153 -0.836936 28 6 0 6.363541 -0.309314 0.665088 29 6 0 5.229497 0.236590 -1.409440 30 6 0 6.405828 0.145852 -0.657930 31 6 0 7.664679 0.517210 -1.246620 32 1 0 -1.528608 -1.982814 1.041193 33 1 0 -0.322147 1.130796 1.103931 34 1 0 -1.694221 0.405375 1.982314 35 1 0 -0.109016 -2.071946 -1.670138 36 1 0 -1.764317 -2.646620 -1.366340 37 1 0 -0.385588 -3.463911 -0.603922 38 1 0 -1.010276 1.228985 -1.350740 39 1 0 -2.700460 0.008103 -2.562259 40 1 0 -5.980413 -1.215614 0.944453 41 1 0 -5.107674 -0.334439 -3.168014 42 1 0 -3.645435 1.993839 2.318767 43 1 0 3.080918 -1.154941 3.233784 44 1 0 -3.090166 4.364759 -1.060801 45 1 0 5.128709 -1.036370 2.247662 46 1 0 3.098654 -0.057603 -1.406050 47 1 0 7.280440 -0.384432 1.238748 48 1 0 5.271335 0.588672 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725206 4.679014 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970440 3.352052 6.051194 2.988021 0.000000 6 N 2.561594 5.333122 8.680152 3.081199 4.857642 7 N 5.886842 4.478105 6.308894 2.866073 1.348681 8 N 7.036555 4.487968 5.890026 4.818899 2.187142 9 N 9.348778 12.825671 15.730307 9.491543 11.204222 10 C 3.804037 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347735 2.385729 3.818254 12 C 3.567235 2.871540 6.372063 2.404900 1.449875 13 C 4.983470 2.364500 4.128681 2.416049 2.828643 14 C 3.955746 4.168067 6.375923 2.801967 5.006602 15 C 1.746458 4.157710 7.814461 2.987082 4.300980 16 C 5.213293 1.352832 3.584427 3.724949 3.277723 17 C 6.213510 3.612654 3.610177 2.753662 3.643826 18 C 2.536445 6.246553 9.936692 4.327770 5.673040 19 C 6.521842 2.337722 2.341901 4.861448 4.316155 20 C 7.363716 4.107707 2.351667 4.142937 4.603380 21 C 5.810712 3.370370 5.781559 4.225922 1.342661 22 C 1.716612 5.994379 10.117540 5.053989 5.814339 23 C 7.468286 3.589690 1.338742 4.991846 4.858804 24 C 3.983086 7.625238 11.091287 5.126799 6.668641 25 C 7.005977 4.983842 6.182737 4.081637 2.085676 26 C 4.704224 8.717192 12.396079 6.497959 7.813948 27 C 4.970673 8.035797 11.017153 4.839334 6.748382 28 C 6.078994 9.989681 13.496756 7.423089 8.851907 29 C 6.288892 9.399221 12.237390 6.018564 7.924096 30 C 6.759239 10.295636 13.424641 7.217031 8.900604 31 C 8.193568 11.693795 14.689944 8.454189 10.159448 32 H 2.793054 2.401401 6.053975 3.302403 4.046906 33 H 3.272983 3.866166 7.412155 2.532078 2.078994 34 H 3.201754 2.278627 6.433691 3.348215 2.061011 35 H 4.394182 4.992189 6.928184 2.493345 5.182822 36 H 4.823990 3.995739 5.445681 3.096340 5.134607 37 H 3.898099 4.705829 7.069240 3.826668 5.915918 38 H 5.159401 4.537554 6.335160 0.973319 2.545549 39 H 6.413110 4.488339 4.495939 2.344116 3.920999 40 H 6.937535 2.580948 2.606813 5.831342 4.982271 41 H 8.317332 5.190557 2.588443 4.773349 5.437262 42 H 5.662974 2.947744 5.835447 4.871913 2.129291 43 H 2.453563 6.799091 11.075766 6.086025 6.610881 44 H 7.964194 5.983741 6.602372 4.685628 3.126260 45 H 4.431680 8.693543 12.633896 6.992578 8.051794 46 H 4.896168 7.407462 10.088238 3.904050 6.071510 47 H 6.783163 10.854189 14.494493 8.465396 9.768454 48 H 7.114332 9.875761 12.356798 6.181922 8.235111 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032621 2.254814 0.000000 9 N 7.611742 10.911960 12.996115 0.000000 10 C 3.206492 2.970234 4.412250 10.354798 0.000000 11 C 2.485787 4.469584 5.834679 10.038854 1.555997 12 C 3.569783 2.425880 3.601388 10.417828 1.547634 13 C 4.644315 3.297041 4.152886 11.783495 1.531777 14 C 2.988666 5.398568 6.898116 10.051459 2.545149 15 C 1.294749 4.942935 6.468697 8.866098 2.533102 16 C 5.509379 4.078710 4.235920 12.894639 2.562437 17 C 5.449874 3.632745 4.539852 12.152332 2.550115 18 C 1.380113 6.082299 7.829533 6.863217 4.398398 19 C 6.835774 4.971763 4.698907 14.187459 3.855052 20 C 6.786995 4.601447 4.976309 13.505050 3.841220 21 C 6.082169 2.198692 1.321003 12.465591 3.526725 22 C 2.314747 6.482518 7.927563 7.765675 4.756224 23 C 7.360146 5.165627 5.030556 14.438603 4.321718 24 C 2.458449 6.848671 8.758809 5.388414 5.515472 25 C 6.518717 1.322224 1.354964 12.060187 4.072519 26 C 3.738027 8.048935 9.870768 4.831504 6.806511 27 C 2.836378 6.658979 8.752532 4.834542 5.568439 28 C 4.875073 8.933350 10.844056 3.508624 7.908362 29 C 4.220651 7.700078 9.833884 3.510803 6.867621 30 C 5.067736 8.777260 10.827095 2.596135 7.934680 31 C 6.472092 9.932755 12.007842 1.157675 9.263672 32 H 3.327948 4.937269 5.916310 10.937768 2.141638 33 H 3.006873 2.718382 4.206236 9.438085 2.157382 34 H 3.968789 3.301610 3.915499 11.020875 2.200230 35 H 2.738793 5.326827 7.091065 9.249811 2.805835 36 H 4.026967 5.484562 6.791594 11.007362 2.764861 37 H 3.217807 6.406400 7.851373 10.085425 3.493748 38 H 3.786513 2.055905 4.156780 9.704312 1.936180 39 H 5.210825 3.594014 4.926232 11.438438 2.719753 40 H 7.578243 5.772057 5.174898 15.036631 4.716179 41 H 7.525480 5.220665 5.626741 13.909469 4.717079 42 H 6.379059 3.225955 2.153002 13.021797 3.915765 43 H 3.357013 7.311796 8.652278 7.729786 5.766774 44 H 7.255096 2.101720 2.149503 12.309431 4.911037 45 H 4.091183 8.448521 10.111709 5.636387 7.096117 46 H 2.459713 5.889133 8.046491 5.656262 4.778725 47 H 5.841220 9.893396 11.741448 3.485127 8.892297 48 H 4.856237 7.842407 10.040295 3.488462 7.199250 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862192 4.489374 17 C 3.541656 3.664614 1.395375 3.579295 4.885261 18 C 3.669507 4.401300 5.874585 4.267437 2.215918 19 C 4.442844 4.372987 2.449217 4.875419 5.823866 20 C 4.716278 4.820086 2.436296 4.643586 6.140054 21 C 4.798661 2.529242 3.432126 6.006219 5.384727 22 C 3.914215 4.489162 6.154687 4.777223 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508502 24 C 4.935918 5.541439 7.011363 5.306235 3.583362 25 C 5.598203 3.471735 4.012746 6.513954 6.175298 26 C 6.157352 6.691156 8.309989 6.564077 4.720331 27 C 5.214330 5.782001 7.010297 5.352227 4.120680 28 C 7.350062 7.825169 9.412485 7.635531 5.970015 29 C 6.577108 7.061085 8.283012 6.617963 5.506420 30 C 7.530211 7.986264 9.400743 7.658881 6.298235 31 C 8.913864 9.322477 10.708522 8.970371 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857976 1.092921 3.454299 4.178204 2.633804 34 H 2.720570 1.090066 2.898682 4.204958 3.016089 35 H 2.157289 4.159189 3.523911 1.090369 2.728186 36 H 2.170188 4.240186 2.699535 1.092437 3.442273 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756335 3.746039 39 H 3.721824 3.918867 2.131424 3.557603 4.902521 40 H 5.163578 5.044022 3.425809 5.672593 6.474500 41 H 5.596004 5.740928 3.423492 5.335044 6.995178 42 H 4.941357 2.862580 3.749768 6.234466 5.516272 43 H 4.949678 5.347202 7.150614 5.826817 3.494812 44 H 6.458216 4.454669 4.800687 7.240611 7.035143 45 H 6.334901 6.869281 8.579235 6.860163 4.840884 46 H 4.563472 5.166550 6.154562 4.605429 3.714913 47 H 8.289812 8.737321 10.402406 8.606085 6.867349 48 H 7.047256 7.494805 8.532635 6.957075 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766025 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394975 4.195772 6.844028 4.125533 4.816358 22 C 6.639130 7.242883 1.368139 7.993690 8.514677 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743039 1.474997 9.247841 9.114466 25 C 4.527832 4.169412 7.365623 5.127890 4.803178 26 C 9.115109 9.104219 2.508727 10.477582 10.471188 27 C 8.082066 7.508633 2.482249 9.381059 8.882712 28 C 10.308604 10.096287 3.779179 11.663066 11.475355 29 C 9.404236 8.678860 3.761690 10.685213 10.040852 30 C 10.438482 9.906807 4.267106 11.757777 11.281196 31 C 11.791816 11.131916 5.705549 13.095939 12.495380 32 H 2.764044 3.830453 4.316203 3.979248 4.793519 33 H 4.121998 4.472101 3.631380 5.449171 5.724150 34 H 2.942718 4.213795 4.647522 4.232427 5.214413 35 H 4.574240 3.785095 4.058065 5.594649 4.950627 36 H 3.412979 2.945400 5.332019 4.188500 3.798593 37 H 4.592679 4.580766 4.295304 5.549306 5.534433 38 H 3.968441 2.870967 4.904330 5.021764 4.184542 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325111 4.699129 7.065764 3.990003 5.210876 43 H 7.553108 8.277423 2.212197 8.898656 9.537209 44 H 5.402682 4.690317 8.109751 5.874950 5.208082 45 H 9.240999 9.497507 2.735849 10.605857 10.838472 46 H 7.309120 6.540182 2.667728 8.563910 7.903995 47 H 11.246875 11.131133 4.656920 12.609904 12.508635 48 H 9.742293 8.761516 4.632128 10.968208 10.089490 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762552 8.816467 0.000000 24 C 7.899856 2.538232 9.763690 0.000000 25 C 2.088677 7.687370 5.226490 8.133918 0.000000 26 C 8.985697 3.027860 11.067653 1.400670 9.300702 27 C 8.054670 3.765415 9.706152 1.400365 7.938804 28 C 10.055031 4.409331 12.168896 2.421337 10.166395 29 C 9.230084 4.947539 10.940321 2.420662 8.933007 30 C 10.165379 5.206675 12.111592 2.792281 9.999271 31 C 11.424111 6.621081 13.388482 4.230741 11.113325 32 H 4.774786 4.233519 4.826065 5.696569 5.926724 33 H 3.249324 3.803001 6.104449 4.653486 3.886817 34 H 2.645640 4.415165 5.193474 5.933284 4.133565 35 H 6.317833 4.859054 5.719937 4.845698 6.504867 36 H 5.992175 5.799847 4.319982 6.366724 6.458004 37 H 6.879284 4.684984 5.937875 5.333972 7.534750 38 H 3.772080 5.613348 5.072848 5.600877 3.255331 39 H 4.693310 7.213740 3.374145 7.351673 4.260213 40 H 4.572986 8.508073 2.162195 9.974885 5.821313 41 H 5.656987 9.384784 2.140186 9.782840 5.324182 42 H 1.081181 6.834385 4.883704 8.236858 3.149607 43 H 7.532313 1.079745 9.785383 2.942397 8.471182 44 H 3.132568 8.540006 5.760972 8.749231 1.080316 45 H 9.138103 2.733507 11.313527 2.160887 9.675589 46 H 7.405626 4.024595 8.792401 2.144886 7.173979 47 H 10.932656 5.075904 13.164977 3.406416 11.105802 48 H 9.555056 5.889516 11.091894 3.405840 9.031083 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808262 6.144734 8.076390 7.523519 8.388892 33 H 5.760546 4.917505 6.853096 6.159333 7.024238 34 H 6.967833 6.392526 8.195938 7.711703 8.523440 35 H 6.165445 4.640003 7.103108 5.822115 6.956032 36 H 7.644286 6.331733 8.697803 7.564932 8.663198 37 H 6.465383 5.532834 7.557289 6.772868 7.691335 38 H 6.941313 5.232815 7.797634 6.318470 7.526736 39 H 8.742542 6.938327 9.626663 8.016571 9.304295 40 H 11.146381 10.215089 12.380332 11.546073 12.563446 41 H 11.163748 9.421694 12.094713 10.501227 11.793724 42 H 9.252976 8.554431 10.402825 9.785289 10.644419 43 H 2.922138 4.302869 4.253104 5.302101 5.281337 44 H 9.922124 8.409918 10.686357 9.294091 10.398816 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348112 3.339768 0.000000 34 H 9.900886 2.572272 1.783362 0.000000 35 H 8.204476 3.061781 4.242457 4.689393 0.000000 36 H 9.946362 2.508468 4.738245 4.531344 1.778360 37 H 9.003842 2.491294 4.902256 4.834513 1.775070 38 H 8.704729 4.038027 2.551190 3.500766 3.436631 39 H 10.460698 4.280403 4.511957 4.671561 3.440650 40 H 13.928102 4.518465 6.127564 4.698531 6.484034 41 H 12.944113 5.765785 6.580098 6.222930 5.499923 42 H 11.950360 4.682619 3.642103 2.538435 6.704344 43 H 6.624271 5.171127 4.619710 5.177135 5.921573 44 H 11.423873 6.866478 4.775616 5.185165 7.119672 45 H 4.588547 6.831631 5.976333 6.978640 6.622336 46 H 4.604824 5.577364 4.406152 5.887870 3.796902 47 H 2.671638 8.955064 7.753285 9.039980 8.118705 48 H 2.672689 8.057871 6.640667 8.249673 6.050675 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058454 4.609620 2.411442 0.000000 40 H 5.016275 6.225301 5.995518 4.955059 0.000000 41 H 4.446375 6.218220 4.747152 2.505784 4.295408 42 H 6.217112 6.996839 4.581959 5.353554 4.200172 43 H 6.845623 5.663567 6.590814 8.268683 9.346253 44 H 7.142176 8.295273 3.774002 4.624576 6.596600 45 H 7.947812 6.665730 7.467761 9.247818 11.186736 46 H 5.509362 4.938247 4.306005 5.913617 9.449620 47 H 9.680476 8.464432 8.834282 10.687380 13.290135 48 H 7.817134 7.195393 6.406424 7.993935 11.885780 41 42 43 44 45 41 H 0.000000 42 H 6.137083 0.000000 43 H 10.426375 7.483041 0.000000 44 H 5.531107 4.165461 9.326995 0.000000 45 H 11.601973 9.282932 2.275948 10.376321 0.000000 46 H 8.397915 7.972792 4.767863 7.614328 4.292868 47 H 13.148666 11.233760 4.712731 11.635816 2.464321 48 H 10.445794 10.201610 6.321613 9.276823 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184047792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 -0.000002888 -0.000001731 2 9 -0.000000007 -0.000002373 -0.000000983 3 9 0.000000045 0.000001227 -0.000001158 4 8 -0.000000009 0.000001143 0.000000316 5 7 0.000000016 -0.000001403 0.000002684 6 7 0.000000012 -0.000000028 -0.000001008 7 7 -0.000000351 0.000000297 0.000003517 8 7 -0.000000161 -0.000000964 0.000003799 9 7 -0.000000087 0.000002797 0.000001289 10 6 0.000000052 0.000000057 -0.000000002 11 6 0.000000099 -0.000000340 -0.000001559 12 6 0.000000028 -0.000001284 0.000001088 13 6 -0.000000045 0.000000257 -0.000000588 14 6 0.000000218 0.000000974 -0.000002795 15 6 0.000000149 -0.000001248 -0.000001526 16 6 -0.000000019 -0.000000683 -0.000000776 17 6 0.000000077 0.000001800 -0.000000248 18 6 -0.000000057 -0.000001023 -0.000000936 19 6 0.000000056 -0.000000625 -0.000001113 20 6 0.000000040 0.000002156 -0.000000489 21 6 -0.000000284 -0.000002098 0.000002471 22 6 0.000000102 -0.000002830 -0.000001214 23 6 0.000000147 0.000000827 -0.000000805 24 6 -0.000000054 -0.000000260 -0.000000512 25 6 -0.000000538 0.000000392 0.000004407 26 6 0.000000232 -0.000001061 -0.000000548 27 6 0.000000071 0.000001286 -0.000000121 28 6 -0.000000040 -0.000000260 -0.000000299 29 6 0.000000188 0.000001955 0.000000677 30 6 0.000000141 0.000001325 0.000000378 31 6 -0.000000331 0.000001681 0.000000946 32 1 0.000000192 -0.000001323 -0.000002198 33 1 -0.000000008 -0.000001450 0.000001508 34 1 -0.000000095 -0.000002407 0.000000477 35 1 0.000000207 0.000001927 -0.000002332 36 1 0.000000240 0.000001452 -0.000002974 37 1 0.000000255 0.000000655 -0.000003927 38 1 -0.000000114 0.000001484 0.000001556 39 1 0.000000104 0.000002832 0.000000109 40 1 0.000000074 -0.000001556 -0.000001389 41 1 0.000000070 0.000003318 -0.000000390 42 1 -0.000000250 -0.000003020 0.000002384 43 1 0.000000033 -0.000003558 -0.000001168 44 1 -0.000000264 0.000001015 0.000005233 45 1 0.000000015 -0.000002290 -0.000000928 46 1 0.000000035 0.000001830 0.000000116 47 1 -0.000000066 -0.000000924 -0.000000159 48 1 -0.000000057 0.000003211 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000116 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -3.32D-11 DEPred=-2.35D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.39651756D-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= 1.42732971D-03 Quartic linear search produced a step of -0.21686. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90034 A23 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 -0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17959 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 -0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20615 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 -0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92178 A58 2.11125 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 -0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 -0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 -0.00000 0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 -0.00000 -0.00000 -0.00000 3.12557 D5 -2.88204 0.00000 0.00000 -0.00002 -0.00001 -2.88205 D6 -0.80308 0.00000 0.00000 -0.00002 -0.00001 -0.80310 D7 1.32071 -0.00000 0.00000 -0.00002 -0.00001 1.32069 D8 3.02904 0.00000 0.00000 -0.00000 -0.00000 3.02904 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 -0.00001 0.00000 -0.00000 -1.02209 D11 1.05277 -0.00000 -0.00000 0.00000 -0.00000 1.05277 D12 3.12416 -0.00000 -0.00000 0.00000 -0.00000 3.12416 D13 1.96263 -0.00000 -0.00001 -0.00000 -0.00001 1.96263 D14 -2.24569 -0.00000 -0.00000 -0.00000 -0.00001 -2.24569 D15 -0.17430 -0.00000 -0.00000 -0.00000 -0.00001 -0.17431 D16 -0.02115 -0.00000 -0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 -0.00000 -0.00000 0.00000 0.00000 -3.01887 D19 0.12804 -0.00000 0.00000 0.00000 0.00000 0.12805 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 -0.00000 -0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13414 D24 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D25 3.13131 -0.00000 -0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 -0.00000 -0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 -0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90952 0.00000 0.00000 -0.00001 -0.00001 -0.90953 D31 1.23911 -0.00000 -0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 0.00000 -0.00000 -0.00001 -0.00001 -2.99364 D33 -2.97548 -0.00000 -0.00000 -0.00001 -0.00001 -2.97549 D34 -0.82685 -0.00000 -0.00000 -0.00001 -0.00001 -0.82687 D35 1.22360 -0.00000 -0.00000 -0.00001 -0.00001 1.22359 D36 1.18433 0.00000 -0.00000 -0.00001 -0.00001 1.18432 D37 -2.95022 -0.00000 -0.00000 -0.00001 -0.00001 -2.95024 D38 -0.89977 0.00000 -0.00000 -0.00001 -0.00001 -0.89979 D39 1.29236 -0.00000 -0.00000 0.00001 0.00000 1.29236 D40 -0.78820 -0.00000 -0.00000 0.00000 0.00000 -0.78820 D41 -2.89797 -0.00000 -0.00000 0.00000 0.00000 -2.89797 D42 -2.94351 -0.00000 -0.00000 0.00000 0.00000 -2.94351 D43 1.25912 -0.00000 -0.00000 0.00000 -0.00000 1.25912 D44 -0.85066 -0.00000 -0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 0.00000 -0.00000 0.00000 0.00000 -0.83203 D46 -2.91259 -0.00000 -0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 -0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 -0.00000 0.00001 0.00001 -3.03555 D49 0.10956 -0.00000 -0.00000 0.00001 0.00001 0.10957 D50 1.19039 0.00000 -0.00000 0.00001 0.00001 1.19039 D51 -1.94768 -0.00000 -0.00000 0.00001 0.00001 -1.94768 D52 -0.92828 0.00000 -0.00000 0.00001 0.00001 -0.92828 D53 2.21683 0.00000 -0.00000 0.00001 0.00001 2.21684 D54 1.10989 -0.00000 0.00000 -0.00001 -0.00001 1.10988 D55 -0.99033 -0.00000 0.00000 -0.00001 -0.00001 -0.99034 D56 -3.08490 -0.00000 0.00000 -0.00001 -0.00001 -3.08491 D57 -1.05466 0.00000 0.00000 -0.00001 -0.00001 -1.05466 D58 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12830 D59 1.03373 0.00000 0.00000 -0.00001 -0.00001 1.03373 D60 -3.12370 0.00000 0.00000 -0.00001 -0.00001 -3.12371 D61 1.05926 0.00000 0.00000 -0.00001 -0.00001 1.05925 D62 -1.03531 0.00000 0.00000 -0.00001 -0.00001 -1.03532 D63 1.86272 0.00000 0.00000 -0.00002 -0.00002 1.86271 D64 -1.27692 0.00000 0.00000 -0.00002 -0.00001 -1.27693 D65 -2.26088 -0.00000 0.00000 -0.00002 -0.00002 -2.26090 D66 0.88266 0.00000 0.00000 -0.00002 -0.00001 0.88265 D67 -0.17237 -0.00000 0.00000 -0.00002 -0.00002 -0.17238 D68 2.97118 0.00000 0.00000 -0.00002 -0.00001 2.97117 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00019 D76 -3.13202 -0.00000 -0.00000 0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 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-0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 -0.00000 0.00001 0.00000 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.128352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571529 2.611230 2 9 0 -3.549543 -0.897125 1.751068 3 9 0 -6.947274 -0.978523 -1.464824 4 8 0 -0.786398 0.288453 -1.238339 5 7 0 -2.180542 2.002253 0.773510 6 7 0 1.563260 -1.046943 0.241370 7 7 0 -1.974259 2.736717 -0.338672 8 7 0 -3.798899 3.473439 0.762288 9 7 0 8.678225 0.816095 -1.719490 10 6 0 -1.504052 -0.188467 -0.127694 11 6 0 -0.870759 -1.550152 0.279592 12 6 0 -1.369848 0.828202 1.031420 13 6 0 -2.977501 -0.400394 -0.488773 14 6 0 -0.778381 -2.495455 -0.920786 15 6 0 0.492174 -1.365263 0.895452 16 6 0 -3.933662 -0.749682 0.462322 17 6 0 -3.426552 -0.254423 -1.801829 18 6 0 2.659917 -0.941216 1.072562 19 6 0 -5.271458 -0.949376 0.170807 20 6 0 -4.760780 -0.446789 -2.148081 21 6 0 -3.278503 2.444658 1.407149 22 6 0 2.403263 -1.186777 2.393786 23 6 0 -5.659403 -0.790779 -1.151182 24 6 0 3.963374 -0.574840 0.487426 25 6 0 -2.968152 3.607883 -0.299650 26 6 0 5.148923 -0.668147 1.227455 27 6 0 4.018641 -0.123138 -0.836935 28 6 0 6.363547 -0.309342 0.665064 29 6 0 5.229488 0.236603 -1.409445 30 6 0 6.405824 0.145844 -0.657948 31 6 0 7.664672 0.517201 -1.246643 32 1 0 -1.528606 -1.982811 1.041214 33 1 0 -0.322159 1.130797 1.103960 34 1 0 -1.694240 0.405371 1.982328 35 1 0 -0.109022 -2.071947 -1.670122 36 1 0 -1.764317 -2.646631 -1.366312 37 1 0 -0.385578 -3.463909 -0.603899 38 1 0 -1.010272 1.228984 -1.350725 39 1 0 -2.700430 0.008093 -2.562258 40 1 0 -5.980425 -1.215602 0.944423 41 1 0 -5.107637 -0.334448 -3.168039 42 1 0 -3.645468 1.993821 2.318760 43 1 0 3.080925 -1.154894 3.233790 44 1 0 -3.090163 4.364764 -1.060786 45 1 0 5.128723 -1.036414 2.247638 46 1 0 3.098642 -0.057571 -1.406039 47 1 0 7.280451 -0.384477 1.238713 48 1 0 5.271319 0.588700 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430987 0.000000 3 F 8.725223 4.679013 0.000000 4 O 4.541190 4.239943 6.293880 0.000000 5 N 4.970423 3.352041 6.051191 2.988024 0.000000 6 N 2.561594 5.333141 8.680149 3.081187 4.857656 7 N 5.886820 4.478096 6.308892 2.866079 1.348681 8 N 7.036542 4.487950 5.890014 4.818901 2.187143 9 N 9.348776 12.825686 15.730281 9.491523 11.204233 10 C 3.804027 2.866352 5.660457 1.405707 2.463547 11 C 2.836565 3.125311 6.347739 2.385728 3.818255 12 C 3.567218 2.871536 6.372062 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828642 14 C 3.955753 4.168069 6.375916 2.801971 5.006603 15 C 1.746458 4.157729 7.814465 2.987070 4.300982 16 C 5.213309 1.352832 3.584427 3.724949 3.277716 17 C 6.213507 3.612654 3.610177 2.753661 3.643831 18 C 2.536445 6.246575 9.936691 4.327751 5.673048 19 C 6.521862 2.337722 2.341901 4.861447 4.316147 20 C 7.363719 4.107707 2.351667 4.142937 4.603383 21 C 5.810702 3.370350 5.781547 4.225922 1.342661 22 C 1.716613 5.994405 10.117549 5.053966 5.814334 23 C 7.468299 3.589690 1.338742 4.991845 4.858801 24 C 3.983086 7.625259 11.091280 5.126780 6.668655 25 C 7.005958 4.983829 6.182731 4.081642 2.085677 26 C 4.704225 8.717220 12.396076 6.497943 7.813972 27 C 4.970671 8.035809 11.017133 4.839311 6.748384 28 C 6.078995 9.989707 13.496747 7.423073 8.851931 29 C 6.288890 9.399232 12.237366 6.018542 7.924099 30 C 6.759238 10.295653 13.424623 7.217011 8.900618 31 C 8.193567 11.693811 14.689921 8.454170 10.159461 32 H 2.793060 2.401415 6.053990 3.302404 4.046903 33 H 3.272954 3.866164 7.412155 2.532079 2.078995 34 H 3.201746 2.278624 6.433692 3.348215 2.061011 35 H 4.394191 4.992187 6.928161 2.493343 5.182822 36 H 4.823995 3.995731 5.445671 3.096356 5.134609 37 H 3.898111 4.705840 7.069242 3.826668 5.915918 38 H 5.159384 4.537549 6.335148 0.973319 2.545555 39 H 6.413098 4.488340 4.495939 2.344116 3.921008 40 H 6.937562 2.580948 2.606813 5.831342 4.982260 41 H 8.317332 5.190556 2.588443 4.773349 5.437267 42 H 5.662970 2.947718 5.835432 4.871911 2.129291 43 H 2.453563 6.799119 11.075778 6.085998 6.610869 44 H 7.964172 5.983730 6.602369 4.685634 3.126261 45 H 4.431683 8.693577 12.633900 6.992564 8.051826 46 H 4.896164 7.407465 10.088213 3.904023 6.071498 47 H 6.783165 10.854219 14.494487 8.465380 9.768483 48 H 7.114329 9.875766 12.356766 6.181899 8.235107 6 7 8 9 10 6 N 0.000000 7 N 5.212156 0.000000 8 N 7.032636 2.254814 0.000000 9 N 7.611742 10.911959 12.996127 0.000000 10 C 3.206493 2.970237 4.412250 10.354793 0.000000 11 C 2.485785 4.469587 5.834678 10.038852 1.555997 12 C 3.569800 2.425880 3.601389 10.417841 1.547634 13 C 4.644313 3.297043 4.152883 11.783482 1.531777 14 C 2.988658 5.398574 6.898113 10.051452 2.545149 15 C 1.294749 4.942934 6.468700 8.866097 2.533100 16 C 5.509387 4.078705 4.235906 12.894637 2.562437 17 C 5.449861 3.632754 4.539856 12.152301 2.550115 18 C 1.380113 6.082298 7.829543 6.863216 4.398395 19 C 6.835778 4.971757 4.698891 14.187451 3.855052 20 C 6.786984 4.601453 4.976309 13.505015 3.841220 21 C 6.082186 2.198692 1.321003 12.465610 3.526722 22 C 2.314747 6.482502 7.927561 7.765673 4.756217 23 C 7.360142 5.165626 5.030547 14.438580 4.321718 24 C 2.458449 6.848673 8.758824 5.388414 5.515470 25 C 6.518727 1.322224 1.354964 12.060188 4.072521 26 C 3.738025 8.048949 9.870798 4.831504 6.806512 27 C 2.836380 6.658970 8.752531 4.834541 5.568432 28 C 4.875072 8.933362 10.844085 3.508624 7.908362 29 C 4.220652 7.700070 9.833885 3.510802 6.867615 30 C 5.067735 8.777263 10.827111 2.596134 7.934676 31 C 6.472091 9.932756 12.007856 1.157675 9.263667 32 H 3.327947 4.937270 5.916308 10.937767 2.141639 33 H 3.006895 2.718382 4.206238 9.438105 2.157383 34 H 3.968810 3.301610 3.915500 11.020897 2.200229 35 H 2.738788 5.326830 7.091059 9.249807 2.805831 36 H 4.026961 5.484575 6.791592 11.007357 2.764866 37 H 3.217791 6.406404 7.851371 10.085411 3.493748 38 H 3.786513 2.055913 4.156782 9.704300 1.936179 39 H 5.210804 3.594029 4.926242 11.438396 2.719753 40 H 7.578253 5.772047 5.174876 15.036630 4.716180 41 H 7.525463 5.220673 5.626746 13.909423 4.717079 42 H 6.379079 3.225955 2.153002 13.021825 3.915761 43 H 3.357013 7.311772 8.652270 7.729783 5.766765 44 H 7.255104 2.101720 2.149503 12.309423 4.911041 45 H 4.091179 8.448542 10.111749 5.636387 7.096120 46 H 2.459718 5.889112 8.046474 5.656261 4.778713 47 H 5.841217 9.893414 11.741486 3.485127 8.892299 48 H 4.856239 7.842391 10.040286 3.488461 7.199240 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067905 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171044 3.063778 1.393136 3.862189 4.489384 17 C 3.541653 3.664616 1.395375 3.579284 4.885254 18 C 3.669506 4.401310 5.874583 4.267433 2.215918 19 C 4.442850 4.372985 2.449217 4.875415 5.823875 20 C 4.716277 4.820088 2.436296 4.643575 6.140050 21 C 4.798659 2.529243 3.432120 6.006214 5.384732 22 C 3.914215 4.489159 6.154687 4.777226 2.434979 23 C 5.055183 5.077907 2.789944 5.175266 6.508506 24 C 4.935916 5.541454 7.011358 5.306229 3.583362 25 C 5.598205 3.471736 4.012747 6.513957 6.175298 26 C 6.157349 6.691178 8.309988 6.564063 4.720329 27 C 5.214330 5.782007 7.010284 5.352227 4.120680 28 C 7.350060 7.825191 9.412481 7.635518 5.970014 29 C 6.577108 7.061093 8.282998 6.617961 5.506420 30 C 7.530209 7.986279 9.400733 7.658874 6.298234 31 C 8.913862 9.322491 10.708511 8.970364 7.718612 32 H 1.095456 2.815509 2.635185 2.162194 2.118056 33 H 2.857977 1.092922 3.454300 4.178210 2.633805 34 H 2.720569 1.090066 2.898682 4.204956 3.016098 35 H 2.157290 4.159191 3.523896 1.090369 2.728187 36 H 2.170188 4.240188 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724485 38 H 3.225057 2.442239 2.695889 3.756336 3.746034 39 H 3.721819 3.918871 2.131424 3.557591 4.902508 40 H 5.163585 5.044019 3.425809 5.672591 6.474514 41 H 5.596002 5.740930 3.423492 5.335031 6.995172 42 H 4.941352 2.862580 3.749759 6.234456 5.516279 43 H 4.949679 5.347194 7.150614 5.826821 3.494812 44 H 6.458219 4.454669 4.800690 7.240617 7.035141 45 H 6.334896 6.869308 8.579238 6.860144 4.840881 46 H 4.563474 5.166546 6.154544 4.605437 3.714915 47 H 8.289809 8.737346 10.402405 8.606069 6.867348 48 H 7.047256 7.494808 8.532617 6.957078 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624527 6.766012 0.000000 19 C 1.383674 2.788894 7.982476 0.000000 20 C 2.755008 1.391782 8.104550 2.427061 0.000000 21 C 3.394959 4.195772 6.844043 4.125516 4.816355 22 C 6.639144 7.242874 1.368139 7.993706 8.514673 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899012 7.743021 1.474997 9.247845 9.114448 25 C 4.527823 4.169422 7.365624 5.127880 4.803184 26 C 9.115122 9.104203 2.508727 10.477592 10.471173 27 C 8.082064 7.508606 2.482249 9.381052 8.882685 28 C 10.308614 10.096268 3.779179 11.663072 11.475335 29 C 9.404232 8.678831 3.761689 10.685204 10.040820 30 C 10.438484 9.906781 4.267105 11.757774 11.281169 31 C 11.791816 11.131887 5.705548 13.095934 12.495349 32 H 2.764059 3.830460 4.316204 3.979263 4.793529 33 H 4.121997 4.472103 3.631390 5.449170 5.724151 34 H 2.942717 4.213797 4.647542 4.232427 5.214415 35 H 4.574229 3.785069 4.058064 5.594634 4.950600 36 H 3.412972 2.945397 5.332016 4.188490 3.798586 37 H 4.592685 4.580760 4.295293 5.549312 5.534429 38 H 3.968434 2.870958 4.904322 5.021754 4.184531 39 H 3.353083 1.083707 6.545717 3.872541 2.150234 40 H 2.153774 3.871438 8.645647 1.082586 3.412064 41 H 3.837988 2.167713 8.870499 3.398951 1.083164 42 H 3.325091 4.699126 7.065786 3.989981 5.210870 43 H 7.553123 8.277414 2.212197 8.898674 9.537206 44 H 5.402676 4.690330 8.109747 5.874943 5.208091 45 H 9.241017 9.497496 2.735849 10.605873 10.838462 46 H 7.309110 6.540150 2.667727 8.563897 7.903963 47 H 11.246888 11.131115 4.656919 12.609914 12.508617 48 H 9.742283 8.761482 4.632127 10.968193 10.089452 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762541 8.816474 0.000000 24 C 7.899876 2.538231 9.763683 0.000000 25 C 2.088677 7.687358 5.226487 8.133924 0.000000 26 C 8.985731 3.027863 11.067650 1.400670 9.300721 27 C 8.054675 3.765412 9.706134 1.400365 7.938795 28 C 10.055065 4.409333 12.168889 2.421337 10.166412 29 C 9.230093 4.947536 10.940300 2.420662 8.932999 30 C 10.165400 5.206674 12.111575 2.792280 9.999276 31 C 11.424132 6.621079 13.388462 4.230740 11.113328 32 H 4.774781 4.233523 4.826078 5.696569 5.926725 33 H 3.249327 3.802989 6.104449 4.653504 3.886818 34 H 2.645641 4.415174 5.193475 5.933307 4.133566 35 H 6.317826 4.859058 5.719915 4.845694 6.504866 36 H 5.992168 5.799849 4.319973 6.366719 6.458013 37 H 6.879281 4.684986 5.937876 5.333957 7.534753 38 H 3.772082 5.613331 5.072837 5.600869 3.255336 39 H 4.693316 7.213721 3.374145 7.351644 4.260229 40 H 4.572965 8.508097 2.162195 9.974897 5.821298 41 H 5.656988 9.384774 2.140186 9.782815 5.324192 42 H 1.081181 6.834397 4.883690 8.236886 3.149607 43 H 7.532312 1.079745 9.785392 2.942396 8.471162 44 H 3.132568 8.539988 5.760971 8.749230 1.080316 45 H 9.138147 2.733513 11.313531 2.160887 9.675616 46 H 7.405617 4.024590 8.792378 2.144887 7.173956 47 H 10.932698 5.075907 13.164972 3.406416 11.105825 48 H 9.555055 5.889512 11.091865 3.405840 9.031065 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388891 33 H 5.760572 4.917516 6.853123 6.159348 7.024259 34 H 6.967866 6.392540 8.195970 7.711719 8.523464 35 H 6.165435 4.640006 7.103099 5.822116 6.956027 36 H 7.644274 6.331735 8.697792 7.564933 8.663193 37 H 6.465358 5.532830 7.557265 6.772862 7.691319 38 H 6.941312 5.232799 7.797632 6.318455 7.526727 39 H 8.742515 6.938290 9.626632 8.016532 9.304259 40 H 11.146399 10.215088 12.380347 11.546070 12.563451 41 H 11.163725 9.421659 12.094684 10.501186 11.793686 42 H 9.253018 8.554443 10.402868 9.785304 10.644449 43 H 2.922143 4.302864 4.253107 5.302095 5.281335 44 H 9.922136 8.409902 10.686367 9.294076 10.398814 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875050 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348132 3.339761 0.000000 34 H 9.900909 2.572264 1.783362 0.000000 35 H 8.204471 3.061781 4.242467 4.689393 0.000000 36 H 9.946356 2.508466 4.738252 4.531338 1.778360 37 H 9.003827 2.491297 4.902258 4.834511 1.775070 38 H 8.704719 4.038027 2.551199 3.500770 3.436628 39 H 10.460658 4.280407 4.511961 4.671564 3.440620 40 H 13.928103 4.518481 6.127562 4.698530 6.484022 41 H 12.944071 5.765794 6.580100 6.222933 5.499893 42 H 11.950389 4.682610 3.642106 2.538436 6.704335 43 H 6.624268 5.171132 4.619691 5.177140 5.921579 44 H 11.423868 6.866482 4.775616 5.185166 7.119673 45 H 4.588547 6.831628 5.976363 6.978678 6.622321 46 H 4.604824 5.577366 4.406154 5.887874 3.796914 47 H 2.671638 8.955063 7.753314 9.040016 8.118693 48 H 2.672688 8.057872 6.640677 8.249683 6.050681 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948319 4.792832 0.000000 39 H 3.058456 4.609610 2.411435 0.000000 40 H 5.016264 6.225311 5.995508 4.955059 0.000000 41 H 4.446369 6.218214 4.747141 2.505784 4.295408 42 H 6.217096 6.996831 4.581959 5.353555 4.200146 43 H 6.845626 5.663573 6.590793 8.268662 9.346280 44 H 7.142190 8.295279 3.774007 4.624596 6.596587 45 H 7.947794 6.665697 7.467764 9.247795 11.186762 46 H 5.509372 4.938255 4.305980 5.913577 9.449612 47 H 9.680461 8.464404 8.834282 10.687351 13.290154 48 H 7.817140 7.195394 6.406404 7.993892 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137079 0.000000 43 H 10.426366 7.483051 0.000000 44 H 5.531122 4.165461 9.326968 0.000000 45 H 11.601956 9.282985 2.275963 10.376342 0.000000 46 H 8.397876 7.972789 4.767855 7.614299 4.292868 47 H 13.148638 11.233811 4.712737 11.635833 2.464322 48 H 10.445747 10.201615 6.321606 9.276797 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619905 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188657438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 0.000004 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000060 -0.000003082 -0.000001776 2 9 0.000000033 -0.000002315 -0.000001021 3 9 0.000000051 0.000001127 -0.000001172 4 8 -0.000000219 0.000001462 0.000000214 5 7 -0.000000478 -0.000001108 0.000002346 6 7 0.000000195 -0.000000043 -0.000000993 7 7 0.000000168 0.000000237 0.000003066 8 7 -0.000000254 -0.000001190 0.000004088 9 7 -0.000000005 0.000002574 0.000001273 10 6 0.000000067 -0.000000014 0.000000041 11 6 0.000000117 -0.000000405 -0.000001718 12 6 -0.000000077 -0.000001250 0.000000940 13 6 -0.000000023 0.000000176 -0.000000497 14 6 0.000000141 0.000000841 -0.000002814 15 6 0.000000182 -0.000001059 -0.000001289 16 6 0.000000070 -0.000000883 -0.000000624 17 6 -0.000000046 0.000001949 -0.000000392 18 6 -0.000000112 -0.000001052 -0.000000980 19 6 -0.000000045 -0.000000626 -0.000001166 20 6 0.000000017 0.000002111 -0.000000455 21 6 -0.000000061 -0.000001927 0.000002970 22 6 0.000000193 -0.000002689 -0.000001206 23 6 0.000000237 0.000000979 -0.000000919 24 6 0.000000050 -0.000000285 -0.000000416 25 6 -0.000000405 -0.000000039 0.000004512 26 6 0.000000037 -0.000000979 -0.000000556 27 6 -0.000000049 0.000001194 -0.000000045 28 6 -0.000000182 -0.000000446 0.000000099 29 6 -0.000000063 0.000001985 0.000000546 30 6 0.000000078 0.000001272 0.000000317 31 6 0.000000014 0.000002062 0.000000773 32 1 0.000000099 -0.000001271 -0.000002160 33 1 -0.000000080 -0.000001355 0.000001376 34 1 -0.000000124 -0.000002399 0.000000622 35 1 0.000000212 0.000001940 -0.000002284 36 1 0.000000219 0.000001457 -0.000002985 37 1 0.000000240 0.000000680 -0.000003937 38 1 0.000000062 0.000001546 0.000001683 39 1 0.000000064 0.000002776 0.000000128 40 1 0.000000103 -0.000001580 -0.000001365 41 1 0.000000087 0.000003290 -0.000000357 42 1 -0.000000249 -0.000002893 0.000002358 43 1 0.000000021 -0.000003580 -0.000001190 44 1 -0.000000345 0.000000964 0.000005124 45 1 0.000000033 -0.000002266 -0.000001000 46 1 0.000000061 0.000001857 0.000000123 47 1 0.000000052 -0.000000958 -0.000000142 48 1 -0.000000030 0.000003215 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005124 RMS 0.000001477 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 0.000000075 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.00D-12 DEPred=-1.13D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.44693646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87122 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17959 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 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0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.217449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571582 2.611207 2 9 0 -3.549518 -0.897142 1.751073 3 9 0 -6.947295 -0.978521 -1.464771 4 8 0 -0.786413 0.288445 -1.238366 5 7 0 -2.180524 2.002254 0.773492 6 7 0 1.563257 -1.046936 0.241362 7 7 0 -1.974245 2.736714 -0.338694 8 7 0 -3.798867 3.473455 0.762284 9 7 0 8.678230 0.816118 -1.719455 10 6 0 -1.504055 -0.188472 -0.127712 11 6 0 -0.870761 -1.550158 0.279570 12 6 0 -1.369835 0.828199 1.031398 13 6 0 -2.977508 -0.400396 -0.488773 14 6 0 -0.778383 -2.495456 -0.920811 15 6 0 0.492171 -1.365275 0.895435 16 6 0 -3.933656 -0.749691 0.462333 17 6 0 -3.426579 -0.254412 -1.801821 18 6 0 2.659912 -0.941225 1.072558 19 6 0 -5.271455 -0.949384 0.170836 20 6 0 -4.760812 -0.446776 -2.148055 21 6 0 -3.278473 2.444672 1.407143 22 6 0 2.403257 -1.186820 2.393776 23 6 0 -5.659420 -0.790776 -1.151146 24 6 0 3.963370 -0.574837 0.487432 25 6 0 -2.968131 3.607888 -0.299663 26 6 0 5.148911 -0.668103 1.227479 27 6 0 4.018647 -0.123167 -0.836940 28 6 0 6.363536 -0.309292 0.665096 29 6 0 5.229496 0.236579 -1.409443 30 6 0 6.405824 0.145860 -0.657928 31 6 0 7.664674 0.517222 -1.246616 32 1 0 -1.528609 -1.982819 1.041189 33 1 0 -0.322144 1.130788 1.103929 34 1 0 -1.694222 0.405371 1.982310 35 1 0 -0.109017 -2.071950 -1.670142 36 1 0 -1.764318 -2.646624 -1.366344 37 1 0 -0.385590 -3.463916 -0.603927 38 1 0 -1.010273 1.228981 -1.350741 39 1 0 -2.700467 0.008111 -2.562257 40 1 0 -5.980411 -1.215617 0.944460 41 1 0 -5.107684 -0.334427 -3.168007 42 1 0 -3.645433 1.993842 2.318760 43 1 0 3.080918 -1.154961 3.233781 44 1 0 -3.090144 4.364768 -1.060800 45 1 0 5.128703 -1.036340 2.247673 46 1 0 3.098656 -0.057631 -1.406059 47 1 0 7.280433 -0.384396 1.238761 48 1 0 5.271335 0.588650 -2.434087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430957 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970446 3.352060 6.051193 2.988019 0.000000 6 N 2.561594 5.333117 8.680154 3.081199 4.857635 7 N 5.886847 4.478115 6.308902 2.866073 1.348681 8 N 7.036562 4.487984 5.890031 4.818897 2.187143 9 N 9.348778 12.825663 15.730309 9.491541 11.204206 10 C 3.804040 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125298 6.347737 2.385730 3.818254 12 C 3.567240 2.871542 6.372061 2.404900 1.449875 13 C 4.983471 2.364501 4.128681 2.416049 2.828643 14 C 3.955743 4.168065 6.375928 2.801966 5.006602 15 C 1.746457 4.157705 7.814461 2.987084 4.300979 16 C 5.213291 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612655 3.610177 2.753662 3.643821 18 C 2.536445 6.246546 9.936692 4.327772 5.673035 19 C 6.521839 2.337722 2.341901 4.861448 4.316157 20 C 7.363718 4.107708 2.351667 4.142937 4.603376 21 C 5.810720 3.370382 5.781557 4.225920 1.342661 22 C 1.716613 5.994374 10.117539 5.053994 5.814341 23 C 7.468285 3.589690 1.338743 4.991846 4.858802 24 C 3.983087 7.625232 11.091288 5.126799 6.668633 25 C 7.005982 4.983856 6.182747 4.081637 2.085677 26 C 4.704224 8.717183 12.396079 6.497957 7.813932 27 C 4.970674 8.035794 11.017155 4.839336 6.748380 28 C 6.078994 9.989672 13.496756 7.423087 8.851890 29 C 6.288892 9.399217 12.237393 6.018565 7.924091 30 C 6.759240 10.295629 13.424642 7.217030 8.900592 31 C 8.193569 11.693788 14.689945 8.454188 10.159434 32 H 2.793053 2.401396 6.053975 3.302403 4.046907 33 H 3.272988 3.866166 7.412155 2.532081 2.078995 34 H 3.201761 2.278626 6.433685 3.348215 2.061011 35 H 4.394180 4.992187 6.928190 2.493343 5.182820 36 H 4.823987 3.995737 5.445687 3.096337 5.134607 37 H 3.898094 4.705826 7.069245 3.826667 5.915918 38 H 5.159404 4.537556 6.335163 0.973319 2.545546 39 H 6.413114 4.488339 4.495939 2.344115 3.920991 40 H 6.937530 2.580948 2.606813 5.831342 4.982275 41 H 8.317334 5.190557 2.588443 4.773350 5.437256 42 H 5.662983 2.947754 5.835438 4.871911 2.129291 43 H 2.453563 6.799086 11.075766 6.086031 6.610885 44 H 7.964199 5.983757 6.602389 4.685628 3.126261 45 H 4.431680 8.693533 12.633895 6.992576 8.051774 46 H 4.896169 7.407461 10.088242 3.904056 6.071516 47 H 6.783163 10.854179 14.494492 8.465393 9.768433 48 H 7.114333 9.875758 12.356800 6.181924 8.235110 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911939 12.996092 0.000000 10 C 3.206490 2.970236 4.412252 10.354794 0.000000 11 C 2.485787 4.469585 5.834681 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417818 1.547634 13 C 4.644315 3.297047 4.152890 11.783493 1.531778 14 C 2.988668 5.398569 6.898119 10.051462 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533103 16 C 5.509377 4.078719 4.235930 12.894635 2.562437 17 C 5.449877 3.632747 4.539849 12.152334 2.550116 18 C 1.380113 6.082291 7.829527 6.863217 4.398397 19 C 6.835772 4.971773 4.698918 14.187456 3.855052 20 C 6.786999 4.601451 4.976307 13.505052 3.841220 21 C 6.082163 2.198692 1.321003 12.465574 3.526725 22 C 2.314746 6.482517 7.927564 7.765675 4.756226 23 C 7.360146 5.165634 5.030561 14.438604 4.321718 24 C 2.458449 6.848658 8.758798 5.388414 5.515470 25 C 6.518709 1.322225 1.354964 12.060162 4.072522 26 C 3.738028 8.048915 9.870747 4.831503 6.806507 27 C 2.836376 6.658974 8.752528 4.834542 5.568439 28 C 4.875074 8.933327 10.844033 3.508624 7.908358 29 C 4.220649 7.700069 9.833876 3.510803 6.867620 30 C 5.067735 8.777243 10.827078 2.596134 7.934676 31 C 6.472091 9.932736 12.007822 1.157675 9.263668 32 H 3.327948 4.937272 5.916315 10.937768 2.141638 33 H 3.006865 2.718381 4.206235 9.438074 2.157383 34 H 3.968786 3.301610 3.915499 11.020868 2.200229 35 H 2.738795 5.326826 7.091066 9.249815 2.805835 36 H 4.026969 5.484565 6.791599 11.007365 2.764861 37 H 3.217811 6.406401 7.851376 10.085431 3.493748 38 H 3.786508 2.055903 4.156777 9.704303 1.936180 39 H 5.210830 3.594010 4.926223 11.438441 2.719753 40 H 7.578240 5.772068 5.174913 15.036627 4.716179 41 H 7.525485 5.220666 5.626736 13.909474 4.717080 42 H 6.379056 3.225955 2.153001 13.021785 3.915765 43 H 3.357013 7.311798 8.652282 7.729787 5.766777 44 H 7.255088 2.101720 2.149503 12.309401 4.911041 45 H 4.091186 8.448497 10.111683 5.636386 7.096112 46 H 2.459709 5.889139 8.046497 5.656262 4.778727 47 H 5.841221 9.893369 11.741419 3.485127 8.892292 48 H 4.856234 7.842403 10.040292 3.488463 7.199249 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880430 3.858199 2.488045 0.000000 16 C 3.171037 3.063780 1.393136 3.862193 4.489372 17 C 3.541659 3.664611 1.395375 3.579302 4.885264 18 C 3.669507 4.401296 5.874585 4.267438 2.215918 19 C 4.442844 4.372986 2.449217 4.875421 5.823864 20 C 4.716281 4.820084 2.436296 4.643593 6.140057 21 C 4.798662 2.529243 3.432126 6.006221 5.384728 22 C 3.914215 4.489164 6.154688 4.777222 2.434979 23 C 5.055182 5.077905 2.789943 5.175279 6.508503 24 C 4.935917 5.541433 7.011362 5.306237 3.583362 25 C 5.598206 3.471736 4.012753 6.513957 6.175297 26 C 6.157354 6.691144 8.309987 6.564083 4.720332 27 C 5.214328 5.782000 7.010298 5.352223 4.120679 28 C 7.350063 7.825157 9.412482 7.635537 5.970015 29 C 6.577107 7.061083 8.283012 6.617960 5.506419 30 C 7.530211 7.986256 9.400741 7.658883 6.298235 31 C 8.913864 9.322468 10.708520 8.970374 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178203 2.633801 34 H 2.720571 1.090066 2.898679 4.204959 3.016090 35 H 2.157289 4.159188 3.523914 1.090369 2.728186 36 H 2.170188 4.240186 2.699537 1.092437 3.442273 37 H 2.162967 4.697369 4.014531 1.092069 2.724489 38 H 3.225056 2.442232 2.695899 3.756334 3.746039 39 H 3.721828 3.918863 2.131423 3.557611 4.902526 40 H 5.163576 5.044022 3.425809 5.672594 6.474497 41 H 5.596008 5.740925 3.423491 5.335052 6.995183 42 H 4.941359 2.862581 3.749765 6.234468 5.516274 43 H 4.949678 5.347206 7.150616 5.826815 3.494812 44 H 6.458219 4.454669 4.800696 7.240615 7.035142 45 H 6.334904 6.869266 8.579232 6.860173 4.840886 46 H 4.563469 5.166556 6.154565 4.605420 3.714912 47 H 8.289813 8.737306 10.402403 8.606093 6.867350 48 H 7.047253 7.494805 8.532636 6.957069 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766028 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104564 2.427061 0.000000 21 C 3.394979 4.195765 6.844023 4.125536 4.816351 22 C 6.639128 7.242887 1.368139 7.993688 8.514680 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899001 7.743042 1.474997 9.247838 9.114469 25 C 4.527844 4.169415 7.365615 5.127904 4.803182 26 C 9.115104 9.104220 2.508728 10.477578 10.471190 27 C 8.082065 7.508636 2.482250 9.381058 8.882716 28 C 10.308599 10.096288 3.779179 11.663062 11.475357 29 C 9.404235 8.678864 3.761690 10.685213 10.040856 30 C 10.438479 9.906809 4.267106 11.757775 11.281199 31 C 11.791813 11.131917 5.705548 13.095937 12.495383 32 H 2.764042 3.830455 4.316203 3.979246 4.793521 33 H 4.121998 4.472101 3.631374 5.449171 5.724149 34 H 2.942714 4.213790 4.647520 4.232422 5.214408 35 H 4.574241 3.785103 4.058066 5.594652 4.950635 36 H 3.412981 2.945408 5.332020 4.188503 3.798601 37 H 4.592679 4.580773 4.295305 5.549307 5.534440 38 H 3.968444 2.870969 4.904327 5.021767 4.184545 39 H 3.353083 1.083707 6.545745 3.872542 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870521 3.398951 1.083164 42 H 3.325111 4.699120 7.065763 3.990000 5.210865 43 H 7.553106 8.277427 2.212197 8.898653 9.537212 44 H 5.402697 4.690322 8.109742 5.874968 5.208091 45 H 9.240993 9.497508 2.735850 10.605852 10.838474 46 H 7.309121 6.540187 2.667728 8.563912 7.904001 47 H 11.246869 11.131134 4.656919 12.609899 12.508636 48 H 9.742293 8.761519 4.632127 10.968208 10.089494 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762549 8.816467 0.000000 24 C 7.899847 2.538232 9.763690 0.000000 25 C 2.088677 7.687369 5.226500 8.133905 0.000000 26 C 8.985680 3.027859 11.067652 1.400670 9.300679 27 C 8.054668 3.765417 9.706153 1.400365 7.938798 28 C 10.055013 4.409330 12.168896 2.421337 10.166370 29 C 9.230079 4.947541 10.940323 2.420662 8.932997 30 C 10.165366 5.206675 12.111592 2.792281 9.999252 31 C 11.424096 6.621081 13.388483 4.230741 11.113303 32 H 4.774790 4.233518 4.826064 5.696569 5.926729 33 H 3.249325 3.803002 6.104448 4.653477 3.886817 34 H 2.645641 4.415168 5.193468 5.933280 4.133565 35 H 6.317832 4.859053 5.719942 4.845699 6.504868 36 H 5.992177 5.799846 4.319988 6.366726 6.458010 37 H 6.879286 4.684982 5.937879 5.333975 7.534753 38 H 3.772076 5.613349 5.072851 5.600872 3.255330 39 H 4.693300 7.213745 3.374146 7.351677 4.260208 40 H 4.572992 8.508069 2.162196 9.974881 5.821329 41 H 5.656978 9.384788 2.140186 9.782845 5.324183 42 H 1.081181 6.834390 4.883696 8.236853 3.149606 43 H 7.532318 1.079745 9.785383 2.942397 8.471184 44 H 3.132568 8.540004 5.760987 8.749215 1.080316 45 H 9.138082 2.733504 11.313526 2.160888 9.675562 46 H 7.405633 4.024598 8.792404 2.144887 7.173984 47 H 10.932633 5.075902 13.164975 3.406416 11.105771 48 H 9.555055 5.889518 11.091896 3.405840 9.031078 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808264 6.144732 8.076391 7.523517 8.388892 33 H 5.760531 4.917504 6.853081 6.159330 7.024228 34 H 6.967825 6.392527 8.195929 7.711702 8.523435 35 H 6.165451 4.639999 7.103114 5.822112 6.956034 36 H 7.644292 6.331729 8.697809 7.564929 8.663201 37 H 6.465394 5.532829 7.557298 6.772866 7.691339 38 H 6.941303 5.232814 7.797624 6.318467 7.526729 39 H 8.742545 6.938332 9.626666 8.016576 9.304299 40 H 11.146375 10.215087 12.380326 11.546071 12.563442 41 H 11.163753 9.421700 12.094718 10.501233 11.793729 42 H 9.252963 8.554432 10.402811 9.785287 10.644411 43 H 2.922135 4.302872 4.253102 5.302103 5.281338 44 H 9.922098 8.409910 10.686328 9.294079 10.398793 45 H 1.084805 3.403079 2.134938 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348101 3.339767 0.000000 34 H 9.900879 2.572273 1.783362 0.000000 35 H 8.204478 3.061781 4.242455 4.689392 0.000000 36 H 9.946364 2.508468 4.738244 4.531343 1.778360 37 H 9.003847 2.491295 4.902255 4.834514 1.775070 38 H 8.704721 4.038027 2.551189 3.500764 3.436630 39 H 10.460701 4.280406 4.511956 4.671556 3.440659 40 H 13.928097 4.518461 6.127564 4.698527 6.484036 41 H 12.944118 5.765788 6.580098 6.222925 5.499933 42 H 11.950349 4.682623 3.642105 2.538437 6.704345 43 H 6.624272 5.171126 4.619713 5.177140 5.921571 44 H 11.423846 6.866484 4.775615 5.185165 7.119673 45 H 4.588546 6.831634 5.976314 6.978628 6.622346 46 H 4.604824 5.577361 4.406160 5.887877 3.796891 47 H 2.671639 8.955066 7.753266 9.039968 8.118713 48 H 2.672689 8.057868 6.640668 8.249675 6.050668 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058463 4.609629 2.411442 0.000000 40 H 5.016277 6.225301 5.995521 4.955059 0.000000 41 H 4.446385 6.218230 4.747155 2.505785 4.295409 42 H 6.217114 6.996841 4.581955 5.353542 4.200172 43 H 6.845621 5.663563 6.590817 8.268688 9.346248 44 H 7.142183 8.295277 3.774001 4.624574 6.596621 45 H 7.947822 6.665746 7.467750 9.247822 11.186729 46 H 5.509354 4.938234 4.306011 5.913623 9.449620 47 H 9.680483 8.464445 8.834269 10.687383 13.290128 48 H 7.817127 7.195385 6.406424 7.993940 11.885779 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426379 7.483049 0.000000 44 H 5.531113 4.165460 9.326995 0.000000 45 H 11.601978 9.282915 2.275940 10.376290 0.000000 46 H 8.397922 7.972801 4.767868 7.614332 4.292868 47 H 13.148670 11.233742 4.712727 11.635781 2.464320 48 H 10.445800 10.201611 6.321617 9.276816 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183201706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 -0.000004 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3193 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 -0.000002812 -0.000001706 2 9 -0.000000040 -0.000002313 -0.000000899 3 9 0.000000040 0.000001177 -0.000001187 4 8 0.000000014 0.000001244 0.000000551 5 7 0.000000118 -0.000001050 0.000002769 6 7 -0.000000027 -0.000000320 -0.000001283 7 7 -0.000000421 0.000000196 0.000003572 8 7 -0.000000243 -0.000001186 0.000004023 9 7 -0.000000102 0.000002599 0.000001206 10 6 -0.000000191 -0.000000023 -0.000000195 11 6 0.000000040 -0.000000339 -0.000001623 12 6 -0.000000033 -0.000001346 0.000001131 13 6 -0.000000052 0.000000285 -0.000000478 14 6 0.000000202 0.000001115 -0.000002762 15 6 -0.000000184 -0.000001123 -0.000001516 16 6 0.000000216 -0.000000712 -0.000001265 17 6 0.000000297 0.000001754 0.000000197 18 6 0.000000241 -0.000001073 -0.000000720 19 6 0.000000155 -0.000000622 -0.000000913 20 6 0.000000191 0.000002149 -0.000000569 21 6 -0.000000286 -0.000002023 0.000002596 22 6 -0.000000148 -0.000002659 -0.000001179 23 6 -0.000000080 0.000000844 -0.000000832 24 6 -0.000000042 -0.000000291 -0.000000575 25 6 -0.000000431 0.000000379 0.000004097 26 6 0.000000029 -0.000001162 -0.000000533 27 6 0.000000054 0.000001315 0.000000144 28 6 0.000000197 -0.000000352 -0.000000234 29 6 -0.000000092 0.000002079 0.000000437 30 6 -0.000000165 0.000001127 0.000000610 31 6 0.000000244 0.000002047 0.000000847 32 1 0.000000229 -0.000001337 -0.000002260 33 1 -0.000000120 -0.000001393 0.000001479 34 1 -0.000000033 -0.000002382 0.000000484 35 1 0.000000163 0.000001883 -0.000002312 36 1 0.000000255 0.000001447 -0.000003001 37 1 0.000000275 0.000000610 -0.000003916 38 1 -0.000000079 0.000001445 0.000001419 39 1 -0.000000012 0.000002761 0.000000059 40 1 0.000000010 -0.000001547 -0.000001439 41 1 0.000000035 0.000003284 -0.000000419 42 1 -0.000000143 -0.000003049 0.000002360 43 1 -0.000000007 -0.000003517 -0.000001157 44 1 -0.000000265 0.000000999 0.000005163 45 1 0.000000026 -0.000002326 -0.000000978 46 1 -0.000000030 0.000001924 0.000000128 47 1 -0.000000028 -0.000000985 -0.000000251 48 1 0.000000022 0.000003278 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000114 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.77D-11 DEPred=-2.22D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.14687611D-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: 0.17235 0.82765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 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-3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.460516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571553 2.611219 2 9 0 -3.549526 -0.897134 1.751074 3 9 0 -6.947286 -0.978531 -1.464787 4 8 0 -0.786408 0.288450 -1.238355 5 7 0 -2.180533 2.002258 0.773495 6 7 0 1.563260 -1.046934 0.241367 7 7 0 -1.974251 2.736719 -0.338690 8 7 0 -3.798894 3.473441 0.762267 9 7 0 8.678233 0.816101 -1.719467 10 6 0 -1.504054 -0.188467 -0.127704 11 6 0 -0.870759 -1.550151 0.279582 12 6 0 -1.369841 0.828206 1.031406 13 6 0 -2.977506 -0.400395 -0.488771 14 6 0 -0.778381 -2.495454 -0.920796 15 6 0 0.492173 -1.365264 0.895444 16 6 0 -3.933657 -0.749689 0.462332 17 6 0 -3.426570 -0.254417 -1.801822 18 6 0 2.659915 -0.941217 1.072560 19 6 0 -5.271455 -0.949385 0.170828 20 6 0 -4.760800 -0.446785 -2.148062 21 6 0 -3.278495 2.444663 1.407133 22 6 0 2.403262 -1.186795 2.393781 23 6 0 -5.659413 -0.790783 -1.151156 24 6 0 3.963374 -0.574837 0.487430 25 6 0 -2.968147 3.607882 -0.299671 26 6 0 5.148922 -0.668150 1.227460 27 6 0 4.018644 -0.123127 -0.836928 28 6 0 6.363547 -0.309344 0.665074 29 6 0 5.229493 0.236615 -1.409433 30 6 0 6.405828 0.145850 -0.657935 31 6 0 7.664678 0.517207 -1.246626 32 1 0 -1.528606 -1.982810 1.041204 33 1 0 -0.322151 1.130799 1.103938 34 1 0 -1.694228 0.405380 1.982318 35 1 0 -0.109017 -2.071949 -1.670129 36 1 0 -1.764317 -2.646625 -1.366326 37 1 0 -0.385585 -3.463911 -0.603908 38 1 0 -1.010272 1.228984 -1.350734 39 1 0 -2.700455 0.008104 -2.562256 40 1 0 -5.980414 -1.215617 0.944449 41 1 0 -5.107667 -0.334440 -3.168016 42 1 0 -3.645460 1.993829 2.318745 43 1 0 3.080923 -1.154924 3.233786 44 1 0 -3.090159 4.364760 -1.060809 45 1 0 5.128718 -1.036423 2.247641 46 1 0 3.098647 -0.057556 -1.406034 47 1 0 7.280449 -0.384484 1.238725 48 1 0 5.271326 0.588718 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541207 4.239943 6.293880 0.000000 5 N 4.970439 3.352056 6.051194 2.988021 0.000000 6 N 2.561594 5.333126 8.680152 3.081196 4.857646 7 N 5.886837 4.478113 6.308903 2.866076 1.348681 8 N 7.036558 4.487967 5.890008 4.818892 2.187143 9 N 9.348776 12.825675 15.730303 9.491540 11.204224 10 C 3.804036 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818255 12 C 3.567233 2.871541 6.372062 2.404900 1.449875 13 C 4.983471 2.364501 4.128681 2.416049 2.828643 14 C 3.955747 4.168064 6.375921 2.801969 5.006602 15 C 1.746458 4.157713 7.814462 2.987079 4.300981 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213511 3.612654 3.610177 2.753662 3.643824 18 C 2.536445 6.246558 9.936692 4.327766 5.673044 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603378 21 C 5.810717 3.370366 5.781541 4.225916 1.342661 22 C 1.716613 5.994386 10.117543 5.053985 5.814341 23 C 7.468291 3.589690 1.338742 4.991846 4.858803 24 C 3.983086 7.625243 11.091286 5.126795 6.668646 25 C 7.005975 4.983847 6.182737 4.081635 2.085677 26 C 4.704224 8.717201 12.396079 6.497959 7.813966 27 C 4.970672 8.035797 11.017148 4.839325 6.748372 28 C 6.078994 9.989690 13.496755 7.423090 8.851924 29 C 6.288890 9.399221 12.237385 6.018556 7.924087 30 C 6.759238 10.295640 13.424638 7.217027 8.900609 31 C 8.193567 11.693799 14.689940 8.454186 10.159452 32 H 2.793055 2.401401 6.053979 3.302403 4.046906 33 H 3.272977 3.866167 7.412155 2.532079 2.078995 34 H 3.201757 2.278628 6.433690 3.348215 2.061011 35 H 4.394184 4.992186 6.928178 2.493345 5.182822 36 H 4.823990 3.995732 5.445678 3.096344 5.134607 37 H 3.898100 4.705827 7.069240 3.826669 5.915918 38 H 5.159395 4.537555 6.335162 0.973319 2.545548 39 H 6.413109 4.488339 4.495939 2.344116 3.920995 40 H 6.937542 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190556 2.588443 4.773349 5.437259 42 H 5.662982 2.947732 5.835418 4.871905 2.129291 43 H 2.453563 6.799099 11.075771 6.086019 6.610882 44 H 7.964190 5.983748 6.602377 4.685626 3.126261 45 H 4.431680 8.693555 12.633897 6.992581 8.051822 46 H 4.896166 7.407457 10.088232 3.904035 6.071485 47 H 6.783164 10.854201 14.494493 8.465398 9.768478 48 H 7.114331 9.875758 12.356790 6.181912 8.235093 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032625 2.254814 0.000000 9 N 7.611743 10.911954 12.996121 0.000000 10 C 3.206492 2.970238 4.412245 10.354798 0.000000 11 C 2.485786 4.469587 5.834675 10.038855 1.555997 12 C 3.569789 2.425880 3.601388 10.417833 1.547634 13 C 4.644315 3.297048 4.152876 11.783494 1.531777 14 C 2.988664 5.398572 6.898108 10.051459 2.545149 15 C 1.294750 4.942934 6.468698 8.866098 2.533102 16 C 5.509381 4.078719 4.235911 12.894640 2.562437 17 C 5.449872 3.632751 4.539835 12.152327 2.550115 18 C 1.380113 6.082297 7.829540 6.863216 4.398398 19 C 6.835774 4.971773 4.698896 14.187458 3.855052 20 C 6.786994 4.601455 4.976289 13.505044 3.841220 21 C 6.082175 2.198692 1.321003 12.465601 3.526718 22 C 2.314747 6.482513 7.927570 7.765673 4.756224 23 C 7.360145 5.165636 5.030539 14.438600 4.321718 24 C 2.458449 6.848668 8.758817 5.388414 5.515473 25 C 6.518718 1.322224 1.354964 12.060184 4.072518 26 C 3.738025 8.048946 9.870794 4.831503 6.806515 27 C 2.836380 6.658960 8.752521 4.834542 5.568435 28 C 4.875072 8.933359 10.844081 3.508624 7.908366 29 C 4.220652 7.700060 9.833874 3.510803 6.867618 30 C 5.067736 8.777257 10.827104 2.596135 7.934680 31 C 6.472092 9.932751 12.007850 1.157675 9.263672 32 H 3.327947 4.937272 5.916306 10.937768 2.141638 33 H 3.006880 2.718379 4.206239 9.438091 2.157383 34 H 3.968797 3.301610 3.915500 11.020883 2.200230 35 H 2.738792 5.326829 7.091056 9.249813 2.805834 36 H 4.026965 5.484569 6.791584 11.007363 2.764862 37 H 3.217803 6.406404 7.851366 10.085424 3.493748 38 H 3.786510 2.055907 4.156774 9.704307 1.936180 39 H 5.210822 3.594017 4.926213 11.438430 2.719753 40 H 7.578245 5.772066 5.174890 15.036631 4.716179 41 H 7.525477 5.220671 5.626720 13.909461 4.717079 42 H 6.379068 3.225955 2.153002 13.021813 3.915756 43 H 3.357013 7.311788 8.652285 7.729782 5.766773 44 H 7.255095 2.101720 2.149503 12.309422 4.911038 45 H 4.091179 8.448542 10.111748 5.636387 7.096123 46 H 2.459718 5.889099 8.046461 5.656262 4.778715 47 H 5.841218 9.893413 11.741483 3.485127 8.892303 48 H 4.856240 7.842378 10.040272 3.488463 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401305 5.874586 4.267435 2.215918 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716280 4.820085 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432113 6.006211 5.384730 22 C 3.914215 4.489165 6.154689 4.777223 2.434979 23 C 5.055181 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541445 7.011363 5.306233 3.583362 25 C 5.598203 3.471735 4.012746 6.513952 6.175297 26 C 6.157350 6.691172 8.309992 6.564066 4.720329 27 C 5.214332 5.781996 7.010292 5.352235 4.120681 28 C 7.350060 7.825184 9.412487 7.635522 5.970014 29 C 6.577110 7.061082 8.283008 6.617969 5.506421 30 C 7.530211 7.986270 9.400742 7.658880 6.298235 31 C 8.913864 9.322483 10.708521 8.970370 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857976 1.092922 3.454299 4.178206 2.633804 34 H 2.720571 1.090066 2.898681 4.204958 3.016094 35 H 2.157289 4.159190 3.523908 1.090369 2.728186 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756336 3.746036 39 H 3.721826 3.918865 2.131424 3.557606 4.902520 40 H 5.163578 5.044022 3.425809 5.672589 6.474503 41 H 5.596006 5.740926 3.423491 5.335044 6.995179 42 H 4.941350 2.862580 3.749749 6.234455 5.516276 43 H 4.949678 5.347203 7.150616 5.826817 3.494812 44 H 6.458216 4.454668 4.800689 7.240611 7.035141 45 H 6.334895 6.869304 8.579239 6.860145 4.840880 46 H 4.563477 5.166533 6.154554 4.605448 3.714916 47 H 8.289809 8.737340 10.402410 8.606072 6.867347 48 H 7.047260 7.494795 8.532628 6.957088 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394963 4.195754 6.844037 4.125518 4.816338 22 C 6.639134 7.242883 1.368139 7.993695 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899007 7.743036 1.474997 9.247842 9.114463 25 C 4.527834 4.169408 7.365623 5.127892 4.803174 26 C 9.115114 9.104218 2.508727 10.477586 10.471186 27 C 8.082064 7.508626 2.482249 9.381056 8.882706 28 C 10.308609 10.096285 3.779179 11.663070 11.475353 29 C 9.404234 8.678854 3.761690 10.685211 10.040845 30 C 10.438484 9.906803 4.267105 11.757777 11.281191 31 C 11.791817 11.131911 5.705548 13.095939 12.495375 32 H 2.764047 3.830457 4.316203 3.979251 4.793524 33 H 4.121999 4.472100 3.631385 5.449171 5.724149 34 H 2.942717 4.213793 4.647531 4.232426 5.214411 35 H 4.574236 3.785092 4.058064 5.594643 4.950622 36 H 3.412974 2.945403 5.332018 4.188494 3.798595 37 H 4.592678 4.580768 4.295300 5.549305 5.534435 38 H 3.968443 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325090 4.699106 7.065779 3.989977 5.210849 43 H 7.553113 8.277423 2.212197 8.898662 9.537210 44 H 5.402688 4.690316 8.109748 5.874957 5.208083 45 H 9.241006 9.497507 2.735848 10.605863 10.838471 46 H 7.309113 6.540172 2.667728 8.563904 7.903987 47 H 11.246882 11.131132 4.656919 12.609909 12.508633 48 H 9.742288 8.761507 4.632127 10.968203 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762533 8.816470 0.000000 24 C 7.899867 2.538231 9.763689 0.000000 25 C 2.088677 7.687369 5.226490 8.133919 0.000000 26 C 8.985724 3.027861 11.067654 1.400670 9.300719 27 C 8.054663 3.765413 9.706147 1.400365 7.938786 28 C 10.055057 4.409331 12.168896 2.421337 10.166410 29 C 9.230080 4.947537 10.940316 2.420662 8.932990 30 C 10.165390 5.206673 12.111589 2.792281 9.999271 31 C 11.424122 6.621079 13.388479 4.230740 11.113324 32 H 4.774781 4.233520 4.826069 5.696569 5.926724 33 H 3.249329 3.803000 6.104449 4.653493 3.886818 34 H 2.645641 4.415172 5.193472 5.933294 4.133565 35 H 6.317825 4.859054 5.719931 4.845696 6.504864 36 H 5.992164 5.799847 4.319980 6.366723 6.458004 37 H 6.879278 4.684983 5.937875 5.333967 7.534749 38 H 3.772074 5.613341 5.072850 5.600872 3.255328 39 H 4.693293 7.213737 3.374145 7.351667 4.260206 40 H 4.572974 8.508080 2.162195 9.974888 5.821317 41 H 5.656967 9.384783 2.140186 9.782835 5.324177 42 H 1.081181 6.834401 4.883676 8.236875 3.149607 43 H 7.532323 1.079745 9.785387 2.942395 8.471180 44 H 3.132568 8.540002 5.760977 8.749228 1.080316 45 H 9.138143 2.733511 11.313529 2.160887 9.675618 46 H 7.405603 4.024591 8.792394 2.144886 7.173943 47 H 10.932692 5.075905 13.164978 3.406416 11.105826 48 H 9.555040 5.889513 11.091887 3.405840 9.031053 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144736 8.076387 7.523521 8.388892 33 H 5.760565 4.917499 6.853113 6.159330 7.024245 34 H 6.967853 6.392525 8.195956 7.711703 8.523450 35 H 6.165436 4.640013 7.103100 5.822123 6.956031 36 H 7.644276 6.331741 8.697795 7.564939 8.663198 37 H 6.465365 5.532844 7.557274 6.772877 7.691331 38 H 6.941316 5.232800 7.797637 6.318457 7.526731 39 H 8.742538 6.938318 9.626658 8.016563 9.304289 40 H 11.146386 10.215087 12.380337 11.546071 12.563448 41 H 11.163745 9.421687 12.094708 10.501219 11.793717 42 H 9.253009 8.554430 10.402858 9.785290 10.644437 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922137 8.409895 10.686368 9.294069 10.398811 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348119 3.339765 0.000000 34 H 9.900895 2.572270 1.783362 0.000000 35 H 8.204476 3.061781 4.242460 4.689394 0.000000 36 H 9.946362 2.508468 4.738246 4.531342 1.778360 37 H 9.003839 2.491295 4.902257 4.834513 1.775070 38 H 8.704724 4.038027 2.551189 3.500765 3.436631 39 H 10.460691 4.280407 4.511956 4.671559 3.440648 40 H 13.928103 4.518467 6.127565 4.698531 6.484029 41 H 12.944105 5.765790 6.580098 6.222928 5.499919 42 H 11.950377 4.682611 3.642109 2.538437 6.704334 43 H 6.624268 5.171129 4.619707 5.177141 5.921574 44 H 11.423866 6.866480 4.775615 5.185165 7.119670 45 H 4.588547 6.831625 5.976360 6.978666 6.622319 46 H 4.604824 5.577369 4.406133 5.887859 3.796924 47 H 2.671638 8.955061 7.753308 9.040003 8.118693 48 H 2.672689 8.057874 6.640656 8.249668 6.050690 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058462 4.609624 2.411442 0.000000 40 H 5.016268 6.225299 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505784 4.295408 42 H 6.217095 6.996829 4.581952 5.353533 4.200148 43 H 6.845623 5.663567 6.590806 8.268680 9.346260 44 H 7.142179 8.295274 3.774000 4.624571 6.596609 45 H 7.947795 6.665701 7.467769 9.247815 11.186744 46 H 5.509380 4.938271 4.305979 5.913606 9.449615 47 H 9.680463 8.464410 8.834288 10.687377 13.290142 48 H 7.817147 7.195410 6.406405 7.993925 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137055 0.000000 43 H 10.426374 7.483059 0.000000 44 H 5.531107 4.165461 9.326989 0.000000 45 H 11.601970 9.282978 2.275958 10.376346 0.000000 46 H 8.397907 7.972775 4.767857 7.614288 4.292868 47 H 13.148662 11.233802 4.712734 11.635837 2.464322 48 H 10.445784 10.201600 6.321607 9.276786 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185849447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000002890 -0.000001722 2 9 0.000000012 -0.000002321 -0.000001000 3 9 0.000000105 0.000001175 -0.000001151 4 8 -0.000000029 0.000001231 0.000000357 5 7 -0.000000202 -0.000001188 0.000002321 6 7 -0.000000041 -0.000000111 -0.000000940 7 7 -0.000000304 0.000000181 0.000003374 8 7 -0.000000203 -0.000001047 0.000004081 9 7 -0.000000120 0.000002494 0.000001242 10 6 0.000000084 0.000000062 -0.000000030 11 6 0.000000096 -0.000000361 -0.000001617 12 6 0.000000007 -0.000001293 0.000001138 13 6 0.000000031 0.000000308 -0.000000493 14 6 0.000000196 0.000000959 -0.000002820 15 6 0.000000241 -0.000001134 -0.000001551 16 6 0.000000006 -0.000000808 -0.000000644 17 6 0.000000016 0.000001814 -0.000000355 18 6 -0.000000050 -0.000000998 -0.000000973 19 6 0.000000022 -0.000000630 -0.000001166 20 6 0.000000048 0.000002130 -0.000000500 21 6 -0.000000114 -0.000001971 0.000002791 22 6 0.000000094 -0.000002814 -0.000001198 23 6 0.000000098 0.000000908 -0.000000842 24 6 0.000000070 -0.000000304 -0.000000434 25 6 -0.000000360 0.000000107 0.000004291 26 6 0.000000079 -0.000001039 -0.000000591 27 6 0.000000027 0.000001288 -0.000000038 28 6 -0.000000153 -0.000000427 0.000000060 29 6 -0.000000080 0.000001949 0.000000507 30 6 -0.000000049 0.000001160 0.000000318 31 6 0.000000172 0.000002240 0.000000853 32 1 0.000000137 -0.000001322 -0.000002176 33 1 -0.000000072 -0.000001375 0.000001479 34 1 -0.000000115 -0.000002470 0.000000550 35 1 0.000000197 0.000001936 -0.000002306 36 1 0.000000214 0.000001440 -0.000003000 37 1 0.000000252 0.000000668 -0.000003926 38 1 -0.000000103 0.000001517 0.000001530 39 1 0.000000097 0.000002806 0.000000094 40 1 0.000000082 -0.000001561 -0.000001389 41 1 0.000000085 0.000003304 -0.000000366 42 1 -0.000000236 -0.000002970 0.000002373 43 1 0.000000031 -0.000003557 -0.000001150 44 1 -0.000000324 0.000001015 0.000005169 45 1 0.000000045 -0.000002242 -0.000000964 46 1 0.000000045 0.000001846 0.000000104 47 1 0.000000037 -0.000000923 -0.000000155 48 1 -0.000000004 0.000003219 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005169 RMS 0.000001475 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 0.000000042 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -4.82D-11 DEPred=-9.46D-11 R= 5.10D-01 Trust test= 5.10D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.30772308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85595 0.14405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 0.00000 -0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90034 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 -0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 0.00000 2.08777 A76 2.10435 -0.00000 -0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A79 2.10370 0.00000 -0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 -0.00000 0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 -0.00000 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0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86272 -0.00000 0.00000 -0.00000 0.00000 1.86272 D64 -1.27692 0.00000 0.00000 0.00000 0.00000 -1.27692 D65 -2.26089 -0.00000 0.00000 -0.00000 -0.00000 -2.26089 D66 0.88266 0.00000 0.00000 0.00000 0.00000 0.88266 D67 -0.17237 -0.00000 0.00000 -0.00000 0.00000 -0.17237 D68 2.97118 0.00000 0.00000 0.00000 0.00000 2.97118 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00000 0.00000 -0.00000 -3.12532 D87 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D89 -2.95274 -0.00000 -0.00001 0.00000 -0.00001 -2.95275 D90 0.18921 -0.00000 -0.00001 0.00000 -0.00001 0.18920 D91 0.19862 -0.00000 -0.00001 0.00000 -0.00001 0.19861 D92 -2.94262 -0.00000 -0.00001 0.00000 -0.00001 -2.94263 D93 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.745245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571556 2.611219 2 9 0 -3.549530 -0.897132 1.751074 3 9 0 -6.947286 -0.978528 -1.464793 4 8 0 -0.786408 0.288446 -1.238355 5 7 0 -2.180531 2.002257 0.773497 6 7 0 1.563258 -1.046935 0.241367 7 7 0 -1.974246 2.736719 -0.338687 8 7 0 -3.798885 3.473446 0.762273 9 7 0 8.678229 0.816105 -1.719471 10 6 0 -1.504054 -0.188470 -0.127703 11 6 0 -0.870760 -1.550154 0.279583 12 6 0 -1.369840 0.828203 1.031407 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778382 -2.495456 -0.920795 15 6 0 0.492173 -1.365267 0.895445 16 6 0 -3.933659 -0.749688 0.462330 17 6 0 -3.426568 -0.254419 -1.801823 18 6 0 2.659914 -0.941218 1.072560 19 6 0 -5.271457 -0.949383 0.170826 20 6 0 -4.760798 -0.446786 -2.148064 21 6 0 -3.278491 2.444665 1.407135 22 6 0 2.403261 -1.186798 2.393781 23 6 0 -5.659413 -0.790782 -1.151160 24 6 0 3.963372 -0.574836 0.487430 25 6 0 -2.968139 3.607886 -0.299666 26 6 0 5.148919 -0.668142 1.227462 27 6 0 4.018642 -0.123132 -0.836931 28 6 0 6.363544 -0.309335 0.665075 29 6 0 5.229490 0.236612 -1.409436 30 6 0 6.405825 0.145853 -0.657936 31 6 0 7.664675 0.517211 -1.246628 32 1 0 -1.528607 -1.982812 1.041205 33 1 0 -0.322150 1.130794 1.103941 34 1 0 -1.694230 0.405376 1.982318 35 1 0 -0.109018 -2.071951 -1.670128 36 1 0 -1.764318 -2.646627 -1.366326 37 1 0 -0.385587 -3.463913 -0.603908 38 1 0 -1.010271 1.228981 -1.350735 39 1 0 -2.700451 0.008101 -2.562256 40 1 0 -5.980417 -1.215613 0.944446 41 1 0 -5.107664 -0.334441 -3.168019 42 1 0 -3.645457 1.993830 2.318747 43 1 0 3.080923 -1.154928 3.233785 44 1 0 -3.090148 4.364766 -1.060803 45 1 0 5.128716 -1.036409 2.247645 46 1 0 3.098645 -0.057566 -1.406037 47 1 0 7.280446 -0.384469 1.238727 48 1 0 5.271324 0.588710 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541206 4.239944 6.293879 0.000000 5 N 4.970438 3.352055 6.051196 2.988022 0.000000 6 N 2.561594 5.333128 8.680151 3.081193 4.857642 7 N 5.886836 4.478112 6.308906 2.866078 1.348681 8 N 7.036556 4.487968 5.890019 4.818895 2.187143 9 N 9.348777 12.825676 15.730299 9.491536 11.204219 10 C 3.804035 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347737 2.385728 3.818255 12 C 3.567232 2.871541 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955746 4.168067 6.375921 2.801967 5.006602 15 C 1.746458 4.157717 7.814463 2.987078 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213511 3.612655 3.610177 2.753660 3.643826 18 C 2.536445 6.246561 9.936692 4.327764 5.673041 19 C 6.521850 2.337722 2.341901 4.861447 4.316157 20 C 7.363719 4.107707 2.351667 4.142936 4.603380 21 C 5.810716 3.370365 5.781546 4.225917 1.342661 22 C 1.716613 5.994389 10.117544 5.053983 5.814340 23 C 7.468292 3.589690 1.338742 4.991844 4.858805 24 C 3.983086 7.625245 11.091284 5.126792 6.668642 25 C 7.005973 4.983848 6.182745 4.081638 2.085677 26 C 4.704224 8.717203 12.396078 6.497955 7.813959 27 C 4.970672 8.035799 11.017145 4.839323 6.748370 28 C 6.078994 9.989691 13.496753 7.423086 8.851916 29 C 6.288891 9.399223 12.237381 6.018554 7.924084 30 C 6.759238 10.295642 13.424635 7.217024 8.900603 31 C 8.193568 11.693801 14.689936 8.454183 10.159446 32 H 2.793055 2.401405 6.053982 3.302403 4.046906 33 H 3.272973 3.866167 7.412156 2.532081 2.078995 34 H 3.201758 2.278627 6.433689 3.348216 2.061011 35 H 4.394183 4.992188 6.928177 2.493343 5.182821 36 H 4.823990 3.995734 5.445678 3.096343 5.134607 37 H 3.898100 4.705831 7.069240 3.826667 5.915918 38 H 5.159395 4.537555 6.335160 0.973319 2.545550 39 H 6.413107 4.488340 4.495939 2.344114 3.920997 40 H 6.937545 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773347 5.437262 42 H 5.662982 2.947731 5.835423 4.871906 2.129291 43 H 2.453563 6.799103 11.075772 6.086018 6.610880 44 H 7.964189 5.983749 6.602387 4.685630 3.126261 45 H 4.431681 8.693557 12.633897 6.992577 8.051813 46 H 4.896166 7.407459 10.088228 3.904034 6.071486 47 H 6.783164 10.854202 14.494491 8.465393 9.768469 48 H 7.114331 9.875759 12.356786 6.181910 8.235092 6 7 8 9 10 6 N 0.000000 7 N 5.212143 0.000000 8 N 7.032622 2.254814 0.000000 9 N 7.611742 10.911946 12.996111 0.000000 10 C 3.206490 2.970239 4.412248 10.354796 0.000000 11 C 2.485786 4.469588 5.834677 10.038854 1.555997 12 C 3.569786 2.425880 3.601389 10.417830 1.547634 13 C 4.644314 3.297051 4.152882 11.783491 1.531777 14 C 2.988664 5.398573 6.898112 10.051459 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509381 4.078720 4.235916 12.894638 2.562437 17 C 5.449869 3.632755 4.539844 12.152322 2.550115 18 C 1.380113 6.082292 7.829535 6.863216 4.398397 19 C 6.835775 4.971775 4.698903 14.187456 3.855052 20 C 6.786991 4.601459 4.976300 13.505038 3.841220 21 C 6.082172 2.198692 1.321003 12.465594 3.526719 22 C 2.314747 6.482510 7.927567 7.765674 4.756223 23 C 7.360144 5.165639 5.030549 14.438596 4.321718 24 C 2.458449 6.848662 8.758810 5.388414 5.515471 25 C 6.518714 1.322224 1.354964 12.060173 4.072521 26 C 3.738025 8.048937 9.870783 4.831504 6.806513 27 C 2.836380 6.658957 8.752517 4.834542 5.568433 28 C 4.875072 8.933349 10.844069 3.508624 7.908363 29 C 4.220652 7.700056 9.833869 3.510803 6.867616 30 C 5.067736 8.777249 10.827094 2.596135 7.934678 31 C 6.472092 9.932742 12.007840 1.157675 9.263670 32 H 3.327947 4.937273 5.916310 10.937768 2.141638 33 H 3.006876 2.718380 4.206239 9.438089 2.157383 34 H 3.968797 3.301610 3.915499 11.020883 2.200229 35 H 2.738791 5.326830 7.091059 9.249812 2.805834 36 H 4.026965 5.484571 6.791589 11.007362 2.764862 37 H 3.217805 6.406405 7.851370 10.085425 3.493748 38 H 3.786507 2.055909 4.156777 9.704302 1.936180 39 H 5.210817 3.594021 4.926222 11.438423 2.719752 40 H 7.578246 5.772067 5.174896 15.036630 4.716180 41 H 7.525474 5.220675 5.626731 13.909454 4.717079 42 H 6.379065 3.225955 2.153002 13.021809 3.915757 43 H 3.357013 7.311786 8.652282 7.729784 5.766772 44 H 7.255091 2.101720 2.149503 12.309409 4.911041 45 H 4.091180 8.448531 10.111735 5.636387 7.096120 46 H 2.459717 5.889100 8.046461 5.656262 4.778715 47 H 5.841218 9.893401 11.741469 3.485127 8.892300 48 H 4.856239 7.842376 10.040269 3.488462 7.199242 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858198 2.488044 0.000000 16 C 3.171040 3.063781 1.393136 3.862190 4.489378 17 C 3.541657 3.664613 1.395375 3.579294 4.885260 18 C 3.669506 4.401303 5.874585 4.267435 2.215918 19 C 4.442846 4.372988 2.449217 4.875417 5.823869 20 C 4.716279 4.820086 2.436296 4.643584 6.140053 21 C 4.798657 2.529242 3.432117 6.006213 5.384729 22 C 3.914215 4.489164 6.154688 4.777223 2.434979 23 C 5.055182 5.077907 2.789944 5.175272 6.508504 24 C 4.935917 5.541442 7.011361 5.306234 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175297 26 C 6.157350 6.691167 8.309990 6.564068 4.720329 27 C 5.214331 5.781995 7.010291 5.352233 4.120681 28 C 7.350061 7.825179 9.412484 7.635524 5.970014 29 C 6.577110 7.061081 8.283006 6.617968 5.506421 30 C 7.530211 7.986266 9.400739 7.658880 6.298235 31 C 8.913864 9.322480 10.708518 8.970371 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720571 1.090066 2.898680 4.204958 3.016095 35 H 2.157289 4.159190 3.523907 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442235 2.695897 3.756335 3.746035 39 H 3.721824 3.918865 2.131424 3.557603 4.902517 40 H 5.163580 5.044023 3.425809 5.672591 6.474505 41 H 5.596005 5.740927 3.423491 5.335043 6.995177 42 H 4.941351 2.862580 3.749752 6.234456 5.516276 43 H 4.949678 5.347203 7.150616 5.826817 3.494812 44 H 6.458219 4.454669 4.800696 7.240616 7.035141 45 H 6.334897 6.869298 8.579237 6.860149 4.840881 46 H 4.563476 5.166535 6.154553 4.605444 3.714916 47 H 8.289810 8.737334 10.402407 8.606075 6.867348 48 H 7.047259 7.494795 8.532626 6.957085 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766021 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394965 4.195759 6.844034 4.125522 4.816344 22 C 6.639136 7.242882 1.368139 7.993697 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899007 7.743033 1.474997 9.247842 9.114460 25 C 4.527838 4.169417 7.365618 5.127898 4.803184 26 C 9.115114 9.104214 2.508727 10.477586 10.471183 27 C 8.082063 7.508622 2.482249 9.381055 8.882702 28 C 10.308608 10.096281 3.779179 11.663069 11.475349 29 C 9.404233 8.678849 3.761690 10.685209 10.040840 30 C 10.438483 9.906798 4.267105 11.757776 11.281187 31 C 11.791816 11.131906 5.705548 13.095937 12.495370 32 H 2.764050 3.830458 4.316203 3.979254 4.793525 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942716 4.213793 4.647531 4.232426 5.214411 35 H 4.574237 3.785090 4.058064 5.594644 4.950621 36 H 3.412976 2.945402 5.332018 4.188495 3.798593 37 H 4.592680 4.580767 4.295301 5.549306 5.534434 38 H 3.968442 2.870966 4.904323 5.021764 4.184541 39 H 3.353083 1.083707 6.545732 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325091 4.699110 7.065776 3.989980 5.210854 43 H 7.553115 8.277422 2.212197 8.898664 9.537210 44 H 5.402693 4.690327 8.109742 5.874964 5.208095 45 H 9.241007 9.497504 2.735849 10.605864 10.838469 46 H 7.309113 6.540169 2.667728 8.563903 7.903983 47 H 11.246881 11.131128 4.656919 12.609909 12.508629 48 H 9.742287 8.761502 4.632127 10.968201 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762539 8.816470 0.000000 24 C 7.899862 2.538231 9.763688 0.000000 25 C 2.088677 7.687366 5.226498 8.133912 0.000000 26 C 8.985716 3.027861 11.067652 1.400670 9.300708 27 C 8.054661 3.765414 9.706145 1.400365 7.938782 28 C 10.055049 4.409332 12.168894 2.421337 10.166398 29 C 9.230077 4.947537 10.940313 2.420662 8.932984 30 C 10.165384 5.206674 12.111586 2.792281 9.999261 31 C 11.424116 6.621080 13.388475 4.230741 11.113313 32 H 4.774783 4.233519 4.826071 5.696569 5.926727 33 H 3.249329 3.802997 6.104450 4.653489 3.886818 34 H 2.645641 4.415173 5.193472 5.933293 4.133565 35 H 6.317826 4.859053 5.719930 4.845696 6.504867 36 H 5.992166 5.799846 4.319979 6.366723 6.458009 37 H 6.879279 4.684983 5.937875 5.333969 7.534752 38 H 3.772076 5.613340 5.072848 5.600869 3.255331 39 H 4.693297 7.213735 3.374146 7.351662 4.260214 40 H 4.572977 8.508083 2.162195 9.974889 5.821321 41 H 5.656973 9.384782 2.140186 9.782831 5.324187 42 H 1.081181 6.834400 4.883680 8.236871 3.149607 43 H 7.532322 1.079745 9.785388 2.942396 8.471176 44 H 3.132568 8.539998 5.760986 8.749219 1.080316 45 H 9.138132 2.733510 11.313529 2.160887 9.675605 46 H 7.405604 4.024592 8.792391 2.144887 7.173944 47 H 10.932681 5.075905 13.164976 3.406416 11.105811 48 H 9.555039 5.889514 11.091882 3.405840 9.031049 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808260 6.144736 8.076388 7.523520 8.388892 33 H 5.760558 4.917498 6.853107 6.159329 7.024241 34 H 6.967851 6.392526 8.195954 7.711704 8.523449 35 H 6.165437 4.640010 7.103101 5.822121 6.956031 36 H 7.644278 6.331739 8.697796 7.564937 8.663198 37 H 6.465370 5.532843 7.557278 6.772876 7.691333 38 H 6.941311 5.232798 7.797631 6.318454 7.526727 39 H 8.742533 6.938313 9.626652 8.016557 9.304283 40 H 11.146388 10.215087 12.380338 11.546070 12.563447 41 H 11.163741 9.421682 12.094703 10.501213 11.793711 42 H 9.253003 8.554429 10.402851 9.785288 10.644432 43 H 2.922140 4.302865 4.253105 5.302097 5.281335 44 H 9.922124 8.409890 10.686354 9.294062 10.398799 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339763 0.000000 34 H 9.900894 2.572269 1.783362 0.000000 35 H 8.204475 3.061781 4.242459 4.689393 0.000000 36 H 9.946361 2.508468 4.738246 4.531341 1.778360 37 H 9.003841 2.491295 4.902255 4.834513 1.775070 38 H 8.704720 4.038027 2.551193 3.500766 3.436629 39 H 10.460684 4.280407 4.511957 4.671559 3.440645 40 H 13.928102 4.518470 6.127565 4.698530 6.484030 41 H 12.944099 5.765791 6.580099 6.222928 5.499916 42 H 11.950372 4.682612 3.642109 2.538436 6.704335 43 H 6.624269 5.171128 4.619704 5.177143 5.921572 44 H 11.423853 6.866484 4.775616 5.185165 7.119673 45 H 4.588547 6.831627 5.976351 6.978663 6.622322 46 H 4.604824 5.577368 4.406136 5.887862 3.796919 47 H 2.671638 8.955062 7.753300 9.040000 8.118695 48 H 2.672689 8.057874 6.640658 8.249669 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792832 0.000000 39 H 3.058459 4.609621 2.411439 0.000000 40 H 5.016269 6.225302 5.995519 4.955059 0.000000 41 H 4.446377 6.218221 4.747150 2.505785 4.295408 42 H 6.217096 6.996830 4.581953 5.353536 4.200151 43 H 6.845622 5.663567 6.590805 8.268677 9.346264 44 H 7.142185 8.295278 3.774003 4.624582 6.596614 45 H 7.947798 6.665708 7.467763 9.247811 11.186746 46 H 5.509376 4.938267 4.305979 5.913601 9.449615 47 H 9.680466 8.464416 8.834281 10.687371 13.290143 48 H 7.817144 7.195407 6.406403 7.993918 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426373 7.483059 0.000000 44 H 5.531120 4.165461 9.326984 0.000000 45 H 11.601967 9.282970 2.275956 10.376331 0.000000 46 H 8.397901 7.972777 4.767858 7.614287 4.292868 47 H 13.148657 11.233793 4.712734 11.635820 2.464322 48 H 10.445777 10.201599 6.321608 9.276782 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185180687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1615 761. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000025 -0.000003060 -0.000001729 2 9 0.000000066 -0.000002335 -0.000000994 3 9 0.000000086 0.000001159 -0.000001148 4 8 0.000000004 0.000001472 0.000000430 5 7 -0.000000300 -0.000001150 0.000002217 6 7 0.000000089 -0.000000243 -0.000000999 7 7 0.000000014 0.000000242 0.000003229 8 7 -0.000000340 -0.000001275 0.000004037 9 7 -0.000000050 0.000002614 0.000001268 10 6 -0.000000009 0.000000026 -0.000000087 11 6 0.000000084 -0.000000390 -0.000001694 12 6 -0.000000071 -0.000001317 0.000001021 13 6 -0.000000008 0.000000361 -0.000000392 14 6 0.000000164 0.000000933 -0.000002812 15 6 0.000000143 -0.000000961 -0.000001426 16 6 0.000000051 -0.000000848 -0.000000798 17 6 0.000000029 0.000001839 -0.000000290 18 6 -0.000000022 -0.000001072 -0.000000928 19 6 0.000000029 -0.000000616 -0.000001127 20 6 0.000000052 0.000002124 -0.000000494 21 6 -0.000000114 -0.000001764 0.000003007 22 6 0.000000076 -0.000002615 -0.000001203 23 6 0.000000100 0.000000933 -0.000000880 24 6 0.000000029 -0.000000309 -0.000000463 25 6 -0.000000316 0.000000011 0.000004424 26 6 0.000000092 -0.000001062 -0.000000585 27 6 0.000000035 0.000001292 -0.000000019 28 6 -0.000000045 -0.000000339 -0.000000168 29 6 0.000000063 0.000002003 0.000000582 30 6 0.000000045 0.000001245 0.000000375 31 6 -0.000000144 0.000001956 0.000000894 32 1 0.000000101 -0.000001346 -0.000002196 33 1 -0.000000130 -0.000001296 0.000001426 34 1 -0.000000094 -0.000002466 0.000000564 35 1 0.000000183 0.000001925 -0.000002283 36 1 0.000000222 0.000001431 -0.000002997 37 1 0.000000255 0.000000653 -0.000003923 38 1 -0.000000059 0.000001488 0.000001569 39 1 0.000000027 0.000002762 0.000000097 40 1 0.000000075 -0.000001567 -0.000001393 41 1 0.000000076 0.000003300 -0.000000369 42 1 -0.000000237 -0.000002971 0.000002373 43 1 0.000000029 -0.000003557 -0.000001159 44 1 -0.000000323 0.000000955 0.000005144 45 1 0.000000028 -0.000002293 -0.000000960 46 1 0.000000031 0.000001866 0.000000122 47 1 -0.000000014 -0.000000960 -0.000000180 48 1 -0.000000026 0.000003222 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000060 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 3.82D-11 DEPred=-3.75D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.63327133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92461 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 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3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-1.634206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571530 2.611228 2 9 0 -3.549526 -0.897132 1.751076 3 9 0 -6.947281 -0.978538 -1.464790 4 8 0 -0.786405 0.288453 -1.238349 5 7 0 -2.180540 2.002263 0.773492 6 7 0 1.563262 -1.046932 0.241371 7 7 0 -1.974256 2.736721 -0.338694 8 7 0 -3.798922 3.473422 0.762239 9 7 0 8.678239 0.816087 -1.719472 10 6 0 -1.504053 -0.188462 -0.127698 11 6 0 -0.870757 -1.550144 0.279593 12 6 0 -1.369844 0.828215 1.031408 13 6 0 -2.977503 -0.400393 -0.488768 14 6 0 -0.778379 -2.495451 -0.920781 15 6 0 0.492176 -1.365253 0.895452 16 6 0 -3.933656 -0.749689 0.462333 17 6 0 -3.426566 -0.254418 -1.801819 18 6 0 2.659919 -0.941211 1.072563 19 6 0 -5.271453 -0.949388 0.170828 20 6 0 -4.760795 -0.446789 -2.148061 21 6 0 -3.278516 2.444655 1.407115 22 6 0 2.403267 -1.186776 2.393786 23 6 0 -5.659409 -0.790788 -1.151157 24 6 0 3.963378 -0.574837 0.487430 25 6 0 -2.968165 3.607871 -0.299690 26 6 0 5.148933 -0.668203 1.227442 27 6 0 4.018641 -0.123079 -0.836912 28 6 0 6.363559 -0.309400 0.665055 29 6 0 5.229490 0.236660 -1.409419 30 6 0 6.405833 0.145842 -0.657937 31 6 0 7.664684 0.517195 -1.246630 32 1 0 -1.528603 -1.982800 1.041217 33 1 0 -0.322155 1.130812 1.103940 34 1 0 -1.694231 0.405391 1.982322 35 1 0 -0.109016 -2.071950 -1.670117 36 1 0 -1.764315 -2.646626 -1.366310 37 1 0 -0.385582 -3.463907 -0.603890 38 1 0 -1.010271 1.228987 -1.350732 39 1 0 -2.700450 0.008104 -2.562253 40 1 0 -5.980413 -1.215621 0.944448 41 1 0 -5.107661 -0.334445 -3.168016 42 1 0 -3.645484 1.993819 2.318726 43 1 0 3.080929 -1.154896 3.233790 44 1 0 -3.090180 4.364743 -1.060834 45 1 0 5.128733 -1.036518 2.247608 46 1 0 3.098638 -0.057469 -1.406004 47 1 0 7.280467 -0.384582 1.238691 48 1 0 5.271319 0.588800 -2.434040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541202 4.239943 6.293881 0.000000 5 N 4.970437 3.352057 6.051191 2.988020 0.000000 6 N 2.561595 5.333128 8.680151 3.081195 4.857654 7 N 5.886834 4.478114 6.308900 2.866075 1.348681 8 N 7.036559 4.487955 5.889973 4.818884 2.187143 9 N 9.348775 12.825680 15.730303 9.491542 11.204239 10 C 3.804034 2.866351 5.660457 1.405707 2.463546 11 C 2.836565 3.125299 6.347736 2.385729 3.818254 12 C 3.567232 2.871543 6.372062 2.404900 1.449875 13 C 4.983472 2.364500 4.128682 2.416049 2.828641 14 C 3.955748 4.168057 6.375918 2.801971 5.006601 15 C 1.746458 4.157714 7.814462 2.987076 4.300983 16 C 5.213300 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612654 3.610177 2.753662 3.643819 18 C 2.536444 6.246562 9.936693 4.327764 5.673053 19 C 6.521851 2.337722 2.341901 4.861449 4.316155 20 C 7.363720 4.107707 2.351667 4.142938 4.603374 21 C 5.810719 3.370356 5.781516 4.225909 1.342662 22 C 1.716612 5.994390 10.117545 5.053980 5.814345 23 C 7.468294 3.589690 1.338742 4.991847 4.858800 24 C 3.983085 7.625248 11.091286 5.126795 6.668659 25 C 7.005973 4.983841 6.182716 4.081628 2.085677 26 C 4.704223 8.717212 12.396081 6.497965 7.814003 27 C 4.970670 8.035795 11.017146 4.839316 6.748358 28 C 6.078993 9.989701 13.496757 7.423096 8.851959 29 C 6.288888 9.399220 12.237383 6.018550 7.924078 30 C 6.759236 10.295645 13.424638 7.217028 8.900623 31 C 8.193565 11.693805 14.689940 8.454188 10.159467 32 H 2.793057 2.401397 6.053982 3.302404 4.046904 33 H 3.272975 3.866169 7.412154 2.532077 2.078995 34 H 3.201756 2.278631 6.433691 3.348215 2.061011 35 H 4.394185 4.992181 6.928173 2.493347 5.182822 36 H 4.823992 3.995723 5.445673 3.096348 5.134605 37 H 3.898103 4.705820 7.069237 3.826670 5.915917 38 H 5.159390 4.537556 6.335162 0.973319 2.545548 39 H 6.413109 4.488339 4.495938 2.344117 3.920991 40 H 6.937546 2.580949 2.606812 5.831343 4.982272 41 H 8.317335 5.190556 2.588443 4.773350 5.437254 42 H 5.662985 2.947717 5.835390 4.871898 2.129291 43 H 2.453564 6.799104 11.075774 6.086013 6.610883 44 H 7.964188 5.983742 6.602354 4.685619 3.126261 45 H 4.431680 8.693570 12.633899 6.992590 8.051875 46 H 4.896163 7.407448 10.088227 3.904015 6.071444 47 H 6.783164 10.854216 14.494496 8.465408 9.768526 48 H 7.114328 9.875753 12.356787 6.181901 8.235068 6 7 8 9 10 6 N 0.000000 7 N 5.212154 0.000000 8 N 7.032633 2.254814 0.000000 9 N 7.611743 10.911968 12.996148 0.000000 10 C 3.206494 2.970237 4.412234 10.354803 0.000000 11 C 2.485786 4.469586 5.834665 10.038856 1.555997 12 C 3.569797 2.425879 3.601387 10.417844 1.547634 13 C 4.644316 3.297046 4.152853 11.783496 1.531777 14 C 2.988661 5.398572 6.898093 10.051459 2.545149 15 C 1.294750 4.942935 6.468698 8.866098 2.533102 16 C 5.509382 4.078719 4.235890 12.894643 2.562437 17 C 5.449871 3.632747 4.539805 12.152328 2.550115 18 C 1.380113 6.082303 7.829554 6.863215 4.398400 19 C 6.835775 4.971772 4.698868 14.187460 3.855052 20 C 6.786993 4.601450 4.976254 13.505043 3.841220 21 C 6.082184 2.198692 1.321003 12.465624 3.526709 22 C 2.314747 6.482514 7.927581 7.765670 4.756224 23 C 7.360145 5.165633 5.030505 14.438601 4.321718 24 C 2.458450 6.848679 8.758837 5.388413 5.515476 25 C 6.518724 1.322224 1.354964 12.060206 4.072511 26 C 3.738021 8.048982 9.870845 4.831503 6.806525 27 C 2.836386 6.658942 8.752509 4.834542 5.568430 28 C 4.875070 8.933394 10.844132 3.508623 7.908375 29 C 4.220656 7.700047 9.833868 3.510803 6.867616 30 C 5.067736 8.777270 10.827128 2.596135 7.934684 31 C 6.472092 9.932765 12.007877 1.157675 9.263676 32 H 3.327947 4.937271 5.916295 10.937769 2.141638 33 H 3.006891 2.718378 4.206244 9.438104 2.157382 34 H 3.968805 3.301610 3.915500 11.020893 2.200230 35 H 2.738789 5.326830 7.091044 9.249813 2.805835 36 H 4.026963 5.484569 6.791563 11.007363 2.764862 37 H 3.217799 6.406403 7.851352 10.085421 3.493748 38 H 3.786511 2.055907 4.156767 9.704312 1.936180 39 H 5.210821 3.594012 4.926186 11.438430 2.719754 40 H 7.578246 5.772067 5.174865 15.036635 4.716180 41 H 7.525475 5.220665 5.626682 13.909459 4.717079 42 H 6.379076 3.225955 2.153002 13.021837 3.915746 43 H 3.357013 7.311787 8.652297 7.729777 5.766772 44 H 7.255100 2.101720 2.149504 12.309445 4.911030 45 H 4.091171 8.448595 10.111820 5.636387 7.096135 46 H 2.459728 5.889050 8.046416 5.656263 4.778702 47 H 5.841214 9.893462 11.741553 3.485126 8.892316 48 H 4.856246 7.842347 10.040245 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899697 3.067907 0.000000 15 C 1.507002 2.880435 3.858198 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862184 4.489377 17 C 3.541658 3.664612 1.395375 3.579295 4.885261 18 C 3.669506 4.401313 5.874587 4.267432 2.215917 19 C 4.442844 4.372988 2.449217 4.875411 5.823868 20 C 4.716280 4.820084 2.436296 4.643584 6.140054 21 C 4.798649 2.529242 3.432096 6.006200 5.384731 22 C 3.914215 4.489168 6.154689 4.777223 2.434979 23 C 5.055181 5.077906 2.789944 5.175268 6.508504 24 C 4.935917 5.541455 7.011364 5.306231 3.583362 25 C 5.598196 3.471734 4.012732 6.513943 6.175297 26 C 6.157345 6.691199 8.309998 6.564048 4.720326 27 C 5.214337 5.781986 7.010289 5.352251 4.120684 28 C 7.350058 7.825209 9.412493 7.635507 5.970012 29 C 6.577115 7.061076 8.283005 6.617983 5.506424 30 C 7.530211 7.986280 9.400744 7.658878 6.298235 31 C 8.913865 9.322494 10.708523 8.970369 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118056 33 H 2.857977 1.092921 3.454299 4.178208 2.633808 34 H 2.720572 1.090066 2.898682 4.204959 3.016097 35 H 2.157290 4.159192 3.523905 1.090369 2.728186 36 H 2.170188 4.240186 2.699531 1.092437 3.442272 37 H 2.162967 4.697370 4.014527 1.092069 2.724488 38 H 3.225057 2.442233 2.695898 3.756338 3.746034 39 H 3.721828 3.918864 2.131424 3.557609 4.902520 40 H 5.163577 5.044024 3.425809 5.672583 6.474504 41 H 5.596007 5.740925 3.423492 5.335044 6.995178 42 H 4.941341 2.862579 3.749730 6.234440 5.516277 43 H 4.949679 5.347204 7.150616 5.826818 3.494812 44 H 6.458209 4.454667 4.800675 7.240601 7.035139 45 H 6.334886 6.869344 8.579247 6.860114 4.840873 46 H 4.563487 5.166503 6.154544 4.605482 3.714922 47 H 8.289804 8.737375 10.402419 8.606050 6.867345 48 H 7.047268 7.494778 8.532623 6.957112 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766023 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394946 4.195733 6.844051 4.125498 4.816314 22 C 6.639137 7.242883 1.368139 7.993698 8.514678 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899010 7.743036 1.474997 9.247844 9.114462 25 C 4.527823 4.169388 7.365633 5.127878 4.803151 26 C 9.115122 9.104220 2.508727 10.477592 10.471187 27 C 8.082061 7.508622 2.482249 9.381054 8.882703 28 C 10.308617 10.096288 3.779179 11.663075 11.475354 29 C 9.404233 8.678850 3.761689 10.685209 10.040842 30 C 10.438487 9.906802 4.267104 11.757779 11.281191 31 C 11.791821 11.131911 5.705547 13.095941 12.495374 32 H 2.764046 3.830460 4.316203 3.979251 4.793527 33 H 4.121999 4.472098 3.631395 5.449172 5.724147 34 H 2.942720 4.213794 4.647539 4.232428 5.214412 35 H 4.574231 3.785090 4.058062 5.594638 4.950619 36 H 3.412967 2.945404 5.332015 4.188487 3.798594 37 H 4.592673 4.580769 4.295296 5.549300 5.534434 38 H 3.968444 2.870967 4.904325 5.021766 4.184542 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153774 3.871438 8.645638 1.082586 3.412064 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325068 4.699084 7.065793 3.989951 5.210823 43 H 7.553116 8.277422 2.212196 8.898665 9.537210 44 H 5.402676 4.690294 8.109757 5.874941 5.208057 45 H 9.241016 9.497510 2.735847 10.605870 10.838472 46 H 7.309105 6.540164 2.667727 8.563898 7.903981 47 H 11.246893 11.131137 4.656919 12.609918 12.508636 48 H 9.742284 8.761502 4.632127 10.968199 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814945 0.000000 23 C 4.762510 8.816472 0.000000 24 C 7.899886 2.538230 9.763690 0.000000 25 C 2.088677 7.687375 5.226470 8.133935 0.000000 26 C 8.985770 3.027864 11.067656 1.400670 9.300764 27 C 8.054653 3.765408 9.706145 1.400365 7.938769 28 C 10.055103 4.409332 12.168899 2.421337 10.166455 29 C 9.230075 4.947532 10.940314 2.420661 8.932979 30 C 10.165412 5.206671 12.111589 2.792280 9.999291 31 C 11.424146 6.621077 13.388480 4.230740 11.113346 32 H 4.774772 4.233520 4.826071 5.696569 5.926717 33 H 3.249334 3.803004 6.104448 4.653506 3.886820 34 H 2.645642 4.415177 5.193474 5.933303 4.133565 35 H 6.317817 4.859054 5.719926 4.845694 6.504856 36 H 5.992148 5.799847 4.319975 6.366721 6.457992 37 H 6.879267 4.684982 5.937872 5.333962 7.534740 38 H 3.772070 5.613338 5.072850 5.600875 3.255323 39 H 4.693274 7.213736 3.374145 7.351666 4.260185 40 H 4.572956 8.508084 2.162195 9.974891 5.821305 41 H 5.656942 9.384783 2.140186 9.782833 5.324151 42 H 1.081181 6.834413 4.883649 8.236894 3.149607 43 H 7.532334 1.079745 9.785389 2.942393 8.471184 44 H 3.132568 8.540007 5.760955 8.749243 1.080316 45 H 9.138208 2.733517 11.313532 2.160886 9.675683 46 H 7.405564 4.024585 8.792389 2.144886 7.173894 47 H 10.932753 5.075908 13.164983 3.406416 11.105889 48 H 9.555017 5.889507 11.091883 3.405840 9.031021 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385762 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808254 6.144741 8.076384 7.523526 8.388892 33 H 5.760600 4.917486 6.853146 6.159322 7.024258 34 H 6.967879 6.392517 8.195980 7.711698 8.523460 35 H 6.165418 4.640030 7.103086 5.822138 6.956031 36 H 7.644259 6.331756 8.697781 7.564953 8.663197 37 H 6.465337 5.532866 7.557250 6.772895 7.691327 38 H 6.941332 5.232786 7.797653 6.318447 7.526736 39 H 8.742539 6.938314 9.626660 8.016559 9.304288 40 H 11.146394 10.215086 12.380345 11.546070 12.563451 41 H 11.163743 9.421683 12.094707 10.501215 11.793715 42 H 9.253055 8.554422 10.402903 9.785287 10.644459 43 H 2.922146 4.302855 4.253107 5.302087 5.281330 44 H 9.922184 8.409877 10.686415 9.294057 10.398831 45 H 1.084805 3.403078 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348132 3.339765 0.000000 34 H 9.900905 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242464 4.689395 0.000000 36 H 9.946361 2.508467 4.738248 4.531341 1.778360 37 H 9.003836 2.491295 4.902259 4.834513 1.775070 38 H 8.704730 4.038027 2.551187 3.500765 3.436633 39 H 10.460690 4.280411 4.511954 4.671560 3.440649 40 H 13.928106 4.518467 6.127566 4.698534 6.484022 41 H 12.944103 5.765794 6.580095 6.222929 5.499916 42 H 11.950401 4.682598 3.642115 2.538437 6.704323 43 H 6.624263 5.171130 4.619708 5.177144 5.921574 44 H 11.423889 6.866473 4.775617 5.185165 7.119661 45 H 4.588548 6.831614 5.976411 6.978705 6.622289 46 H 4.604825 5.577378 4.406094 5.887834 3.796964 47 H 2.671637 8.955055 7.753351 9.040036 8.118672 48 H 2.672688 8.057883 6.640635 8.249653 6.050717 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058467 4.609627 2.411440 0.000000 40 H 5.016259 6.225293 5.995521 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505784 4.295408 42 H 6.217075 6.996815 4.581947 5.353513 4.200124 43 H 6.845624 5.663569 6.590800 8.268677 9.346266 44 H 7.142165 8.295264 3.773994 4.624548 6.596595 45 H 7.947765 6.665653 7.467793 9.247817 11.186753 46 H 5.509412 4.938319 4.305944 5.913598 9.449609 47 H 9.680442 8.464375 8.834311 10.687380 13.290152 48 H 7.817172 7.195444 6.406384 7.993920 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137028 0.000000 43 H 10.426374 7.483073 0.000000 44 H 5.531077 4.165461 9.326992 0.000000 45 H 11.601968 9.283043 2.275977 10.376413 0.000000 46 H 8.397901 7.972740 4.767845 7.614235 4.292867 47 H 13.148661 11.233863 4.712741 11.635902 2.464324 48 H 10.445780 10.201580 6.321596 9.276750 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891439 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191015822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000262 -0.000002830 -0.000001743 2 9 0.000000001 -0.000002338 -0.000000792 3 9 0.000000045 0.000001156 -0.000001180 4 8 -0.000000099 0.000001106 0.000000290 5 7 -0.000000440 -0.000001573 0.000002595 6 7 -0.000000140 -0.000000059 -0.000000740 7 7 -0.000000079 0.000000111 0.000003187 8 7 0.000000274 -0.000001009 0.000003938 9 7 -0.000000230 0.000002381 0.000001273 10 6 0.000000194 -0.000000085 0.000000034 11 6 0.000000015 -0.000000297 -0.000001602 12 6 0.000000171 -0.000001307 0.000001106 13 6 -0.000000068 0.000000309 -0.000000766 14 6 0.000000137 0.000000899 -0.000002870 15 6 0.000000538 -0.000001168 -0.000001613 16 6 0.000000111 -0.000000741 -0.000000800 17 6 0.000000053 0.000001828 -0.000000310 18 6 -0.000000256 -0.000000958 -0.000001118 19 6 -0.000000145 -0.000000640 -0.000001215 20 6 0.000000077 0.000002136 -0.000000510 21 6 -0.000000067 -0.000001746 0.000002512 22 6 0.000000235 -0.000002939 -0.000001086 23 6 0.000000215 0.000000941 -0.000000744 24 6 0.000000065 -0.000000284 -0.000000403 25 6 -0.000001064 0.000000356 0.000004686 26 6 0.000000290 -0.000000943 -0.000000578 27 6 -0.000000057 0.000001304 -0.000000293 28 6 -0.000000365 -0.000000500 0.000000266 29 6 -0.000000144 0.000001869 0.000000562 30 6 0.000000008 0.000001134 0.000000252 31 6 0.000000373 0.000002471 0.000000753 32 1 0.000000188 -0.000001299 -0.000002184 33 1 -0.000000024 -0.000001317 0.000001535 34 1 -0.000000172 -0.000002472 0.000000556 35 1 0.000000214 0.000001954 -0.000002309 36 1 0.000000249 0.000001439 -0.000002973 37 1 0.000000256 0.000000675 -0.000003948 38 1 -0.000000117 0.000001561 0.000001550 39 1 0.000000122 0.000002802 0.000000138 40 1 0.000000112 -0.000001569 -0.000001325 41 1 0.000000074 0.000003298 -0.000000393 42 1 -0.000000264 -0.000002923 0.000002316 43 1 0.000000088 -0.000003576 -0.000001142 44 1 -0.000000284 0.000000972 0.000005205 45 1 0.000000042 -0.000002235 -0.000000900 46 1 0.000000095 0.000001808 0.000000106 47 1 0.000000065 -0.000000908 -0.000000090 48 1 -0.000000031 0.000003208 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005205 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000131 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.14D-11 DEPred=-1.63D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.51996503D-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: 0.21833 0.78167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92461 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.615186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571554 2.611219 2 9 0 -3.549524 -0.897135 1.751075 3 9 0 -6.947287 -0.978530 -1.464784 4 8 0 -0.786408 0.288448 -1.238357 5 7 0 -2.180532 2.002259 0.773492 6 7 0 1.563259 -1.046933 0.241368 7 7 0 -1.974250 2.736718 -0.338694 8 7 0 -3.798895 3.473439 0.762260 9 7 0 8.678233 0.816102 -1.719466 10 6 0 -1.504054 -0.188468 -0.127704 11 6 0 -0.870759 -1.550151 0.279584 12 6 0 -1.369840 0.828207 1.031404 13 6 0 -2.977506 -0.400395 -0.488770 14 6 0 -0.778382 -2.495455 -0.920793 15 6 0 0.492174 -1.365264 0.895445 16 6 0 -3.933657 -0.749689 0.462333 17 6 0 -3.426571 -0.254416 -1.801821 18 6 0 2.659915 -0.941217 1.072561 19 6 0 -5.271454 -0.949385 0.170831 20 6 0 -4.760802 -0.446784 -2.148060 21 6 0 -3.278496 2.444663 1.407128 22 6 0 2.403263 -1.186797 2.393782 23 6 0 -5.659414 -0.790782 -1.151154 24 6 0 3.963374 -0.574836 0.487431 25 6 0 -2.968147 3.607880 -0.299677 26 6 0 5.148923 -0.668158 1.227458 27 6 0 4.018643 -0.123117 -0.836925 28 6 0 6.363548 -0.309351 0.665072 29 6 0 5.229491 0.236625 -1.409430 30 6 0 6.405828 0.145851 -0.657934 31 6 0 7.664678 0.517209 -1.246625 32 1 0 -1.528606 -1.982809 1.041206 33 1 0 -0.322150 1.130800 1.103936 34 1 0 -1.694228 0.405382 1.982317 35 1 0 -0.109017 -2.071952 -1.670126 36 1 0 -1.764317 -2.646626 -1.366324 37 1 0 -0.385586 -3.463912 -0.603905 38 1 0 -1.010271 1.228982 -1.350736 39 1 0 -2.700456 0.008105 -2.562255 40 1 0 -5.980413 -1.215618 0.944452 41 1 0 -5.107670 -0.334438 -3.168014 42 1 0 -3.645461 1.993830 2.318741 43 1 0 3.080924 -1.154926 3.233786 44 1 0 -3.090160 4.364756 -1.060817 45 1 0 5.128720 -1.036438 2.247637 46 1 0 3.098645 -0.057540 -1.406028 47 1 0 7.280451 -0.384498 1.238721 48 1 0 5.271324 0.588735 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541208 4.239943 6.293880 0.000000 5 N 4.970441 3.352058 6.051193 2.988020 0.000000 6 N 2.561594 5.333124 8.680152 3.081195 4.857644 7 N 5.886840 4.478114 6.308902 2.866075 1.348681 8 N 7.036560 4.487968 5.890003 4.818891 2.187143 9 N 9.348776 12.825673 15.730304 9.491540 11.204223 10 C 3.804037 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567235 2.871542 6.372062 2.404900 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828642 14 C 3.955745 4.168062 6.375922 2.801968 5.006602 15 C 1.746458 4.157712 7.814462 2.987079 4.300981 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753662 3.643821 18 C 2.536445 6.246556 9.936692 4.327766 5.673044 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603375 21 C 5.810719 3.370367 5.781536 4.225915 1.342661 22 C 1.716613 5.994385 10.117543 5.053986 5.814343 23 C 7.468291 3.589690 1.338742 4.991846 4.858802 24 C 3.983086 7.625242 11.091286 5.126795 6.668646 25 C 7.005978 4.983848 6.182733 4.081634 2.085677 26 C 4.704224 8.717200 12.396080 6.497961 7.813970 27 C 4.970672 8.035795 11.017148 4.839323 6.748366 28 C 6.078994 9.989689 13.496756 7.423091 8.851926 29 C 6.288890 9.399219 12.237386 6.018555 7.924081 30 C 6.759238 10.295639 13.424638 7.217027 8.900607 31 C 8.193567 11.693798 14.689941 8.454186 10.159450 32 H 2.793055 2.401398 6.053980 3.302404 4.046905 33 H 3.272979 3.866168 7.412155 2.532080 2.078995 34 H 3.201759 2.278628 6.433688 3.348215 2.061011 35 H 4.394182 4.992185 6.928180 2.493345 5.182822 36 H 4.823989 3.995730 5.445679 3.096343 5.134606 37 H 3.898099 4.705824 7.069240 3.826668 5.915917 38 H 5.159397 4.537556 6.335162 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920992 40 H 6.937541 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190556 2.588443 4.773349 5.437256 42 H 5.662985 2.947733 5.835413 4.871904 2.129291 43 H 2.453563 6.799098 11.075771 6.086021 6.610884 44 H 7.964193 5.983749 6.602373 4.685625 3.126261 45 H 4.431680 8.693555 12.633898 6.992583 8.051829 46 H 4.896166 7.407454 10.088232 3.904031 6.071474 47 H 6.783164 10.854201 14.494494 8.465400 9.768483 48 H 7.114331 9.875755 12.356791 6.181910 8.235084 6 7 8 9 10 6 N 0.000000 7 N 5.212145 0.000000 8 N 7.032623 2.254814 0.000000 9 N 7.611743 10.911952 12.996120 0.000000 10 C 3.206491 2.970237 4.412243 10.354798 0.000000 11 C 2.485786 4.469586 5.834673 10.038855 1.555997 12 C 3.569787 2.425880 3.601388 10.417831 1.547634 13 C 4.644315 3.297047 4.152872 11.783494 1.531777 14 C 2.988664 5.398572 6.898106 10.051461 2.545149 15 C 1.294749 4.942934 6.468698 8.866098 2.533102 16 C 5.509380 4.078720 4.235910 12.894639 2.562437 17 C 5.449872 3.632749 4.539829 12.152328 2.550115 18 C 1.380113 6.082297 7.829540 6.863216 4.398398 19 C 6.835774 4.971773 4.698893 14.187458 3.855052 20 C 6.786994 4.601452 4.976282 13.505045 3.841220 21 C 6.082174 2.198692 1.321003 12.465599 3.526717 22 C 2.314747 6.482515 7.927573 7.765673 4.756225 23 C 7.360145 5.165635 5.030534 14.438600 4.321718 24 C 2.458449 6.848668 8.758817 5.388414 5.515473 25 C 6.518716 1.322224 1.354964 12.060183 4.072517 26 C 3.738025 8.048950 9.870799 4.831503 6.806516 27 C 2.836381 6.658953 8.752514 4.834542 5.568433 28 C 4.875071 8.933362 10.844085 3.508624 7.908367 29 C 4.220653 7.700054 9.833868 3.510803 6.867617 30 C 5.067736 8.777255 10.827102 2.596135 7.934679 31 C 6.472092 9.932749 12.007848 1.157675 9.263672 32 H 3.327947 4.937272 5.916305 10.937768 2.141638 33 H 3.006878 2.718380 4.206240 9.438090 2.157383 34 H 3.968796 3.301610 3.915500 11.020882 2.200229 35 H 2.738791 5.326829 7.091055 9.249814 2.805835 36 H 4.026966 5.484568 6.791581 11.007364 2.764862 37 H 3.217805 6.406403 7.851365 10.085426 3.493748 38 H 3.786508 2.055906 4.156773 9.704306 1.936180 39 H 5.210823 3.594013 4.926206 11.438432 2.719753 40 H 7.578244 5.772068 5.174888 15.036631 4.716179 41 H 7.525478 5.220667 5.626711 13.909463 4.717079 42 H 6.379066 3.225955 2.153002 13.021812 3.915755 43 H 3.357013 7.311791 8.652290 7.729782 5.766774 44 H 7.255093 2.101720 2.149503 12.309421 4.911037 45 H 4.091178 8.448549 10.111757 5.636387 7.096125 46 H 2.459720 5.889087 8.046449 5.656262 4.778712 47 H 5.841217 9.893418 11.741490 3.485127 8.892304 48 H 4.856241 7.842368 10.040262 3.488463 7.199241 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862188 4.489375 17 C 3.541659 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401305 5.874586 4.267435 2.215917 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716281 4.820084 2.436296 4.643588 6.140055 21 C 4.798655 2.529242 3.432111 6.006210 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541444 7.011363 5.306234 3.583362 25 C 5.598202 3.471735 4.012744 6.513951 6.175297 26 C 6.157349 6.691174 8.309992 6.564064 4.720329 27 C 5.214333 5.781991 7.010291 5.352239 4.120682 28 C 7.350060 7.825185 9.412487 7.635521 5.970013 29 C 6.577111 7.061077 8.283007 6.617973 5.506421 30 C 7.530211 7.986268 9.400742 7.658881 6.298235 31 C 8.913865 9.322481 10.708521 8.970372 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857976 1.092922 3.454299 4.178205 2.633804 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756336 3.746036 39 H 3.721828 3.918863 2.131424 3.557609 4.902521 40 H 5.163577 5.044023 3.425809 5.672588 6.474502 41 H 5.596007 5.740925 3.423491 5.335047 6.995180 42 H 4.941349 2.862580 3.749746 6.234453 5.516276 43 H 4.949678 5.347205 7.150616 5.826816 3.494812 44 H 6.458215 4.454669 4.800687 7.240610 7.035141 45 H 6.334894 6.869309 8.579240 6.860140 4.840879 46 H 4.563479 5.166525 6.154552 4.605455 3.714918 47 H 8.289808 8.737343 10.402411 8.606069 6.867347 48 H 7.047261 7.494789 8.532627 6.957093 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394961 4.195749 6.844037 4.125516 4.816333 22 C 6.639134 7.242884 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743037 1.474997 9.247842 9.114464 25 C 4.527834 4.169403 7.365623 5.127891 4.803169 26 C 9.115115 9.104219 2.508727 10.477586 10.471187 27 C 8.082062 7.508627 2.482249 9.381055 8.882707 28 C 10.308609 10.096287 3.779179 11.663070 11.475354 29 C 9.404233 8.678854 3.761690 10.685210 10.040846 30 C 10.438483 9.906803 4.267105 11.757777 11.281193 31 C 11.791817 11.131912 5.705548 13.095939 12.495376 32 H 2.764046 3.830459 4.316203 3.979251 4.793525 33 H 4.121999 4.472100 3.631384 5.449172 5.724149 34 H 2.942717 4.213792 4.647531 4.232425 5.214410 35 H 4.574236 3.785095 4.058063 5.594644 4.950626 36 H 3.412974 2.945405 5.332017 4.188494 3.798597 37 H 4.592676 4.580770 4.295300 5.549304 5.534437 38 H 3.968443 2.870967 4.904325 5.021766 4.184543 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325087 4.699101 7.065779 3.989974 5.210844 43 H 7.553113 8.277424 2.212197 8.898661 9.537211 44 H 5.402687 4.690311 8.109748 5.874956 5.208077 45 H 9.241007 9.497508 2.735848 10.605863 10.838472 46 H 7.309111 6.540172 2.667728 8.563903 7.903988 47 H 11.246882 11.131134 4.656919 12.609910 12.508634 48 H 9.742287 8.761507 4.632127 10.968202 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814937 0.000000 23 C 4.762529 8.816470 0.000000 24 C 7.899867 2.538231 9.763689 0.000000 25 C 2.088677 7.687372 5.226486 8.133919 0.000000 26 C 8.985728 3.027862 11.067654 1.400670 9.300724 27 C 8.054657 3.765412 9.706147 1.400365 7.938779 28 C 10.055061 4.409332 12.168897 2.421337 10.166414 29 C 9.230074 4.947536 10.940317 2.420662 8.932983 30 C 10.165389 5.206673 12.111589 2.792281 9.999270 31 C 11.424121 6.621079 13.388479 4.230740 11.113322 32 H 4.774780 4.233519 4.826069 5.696569 5.926723 33 H 3.249330 3.803002 6.104449 4.653492 3.886819 34 H 2.645641 4.415174 5.193471 5.933293 4.133565 35 H 6.317824 4.859053 5.719933 4.845696 6.504863 36 H 5.992162 5.799846 4.319981 6.366723 6.458002 37 H 6.879276 4.684982 5.937875 5.333969 7.534747 38 H 3.772073 5.613343 5.072850 5.600872 3.255327 39 H 4.693287 7.213739 3.374146 7.351669 4.260199 40 H 4.572973 8.508079 2.162195 9.974887 5.821317 41 H 5.656961 9.384785 2.140186 9.782837 5.324170 42 H 1.081181 6.834403 4.883671 8.236875 3.149607 43 H 7.532327 1.079745 9.785387 2.942395 8.471184 44 H 3.132568 8.540005 5.760973 8.749227 1.080316 45 H 9.138151 2.733511 11.313529 2.160887 9.675627 46 H 7.405592 4.024591 8.792394 2.144887 7.173931 47 H 10.932698 5.075906 13.164979 3.406416 11.105833 48 H 9.555031 5.889512 11.091887 3.405840 9.031042 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144737 8.076387 7.523522 8.388892 33 H 5.760568 4.917492 6.853115 6.159324 7.024243 34 H 6.967855 6.392521 8.195958 7.711699 8.523449 35 H 6.165433 4.640016 7.103098 5.822127 6.956032 36 H 7.644274 6.331744 8.697793 7.564942 8.663199 37 H 6.465363 5.532851 7.557272 6.772883 7.691334 38 H 6.941318 5.232796 7.797638 6.318454 7.526731 39 H 8.742540 6.938319 9.626660 8.016564 9.304290 40 H 11.146386 10.215086 12.380337 11.546070 12.563447 41 H 11.163746 9.421688 12.094710 10.501220 11.793719 42 H 9.253013 8.554424 10.402861 9.785285 10.644436 43 H 2.922142 4.302863 4.253105 5.302095 5.281334 44 H 9.922142 8.409888 10.686373 9.294062 10.398810 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348117 3.339765 0.000000 34 H 9.900893 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242460 4.689394 0.000000 36 H 9.946363 2.508468 4.738246 4.531342 1.778360 37 H 9.003842 2.491295 4.902257 4.834513 1.775070 38 H 8.704723 4.038027 2.551190 3.500765 3.436631 39 H 10.460692 4.280409 4.511955 4.671558 3.440652 40 H 13.928102 4.518466 6.127565 4.698530 6.484029 41 H 12.944107 5.765792 6.580097 6.222927 5.499923 42 H 11.950376 4.682609 3.642110 2.538436 6.704333 43 H 6.624267 5.171128 4.619710 5.177143 5.921572 44 H 11.423865 6.866479 4.775616 5.185165 7.119669 45 H 4.588547 6.831623 5.976366 6.978671 6.622314 46 H 4.604824 5.577371 4.406122 5.887852 3.796932 47 H 2.671638 8.955060 7.753311 9.040006 8.118690 48 H 2.672689 8.057876 6.640648 8.249662 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058465 4.609627 2.411440 0.000000 40 H 5.016267 6.225297 5.995521 4.955059 0.000000 41 H 4.446381 6.218226 4.747152 2.505785 4.295408 42 H 6.217093 6.996827 4.581951 5.353528 4.200146 43 H 6.845622 5.663566 6.590808 8.268681 9.346260 44 H 7.142176 8.295272 3.773999 4.624564 6.596609 45 H 7.947790 6.665695 7.467773 9.247817 11.186744 46 H 5.509386 4.938283 4.305971 5.913606 9.449613 47 H 9.680460 8.464407 8.834290 10.687379 13.290142 48 H 7.817152 7.195419 6.406399 7.993926 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137048 0.000000 43 H 10.426376 7.483063 0.000000 44 H 5.531099 4.165461 9.326993 0.000000 45 H 11.601971 9.282986 2.275961 10.376355 0.000000 46 H 8.397908 7.972765 4.767856 7.614275 4.292868 47 H 13.148664 11.233808 4.712735 11.635844 2.464322 48 H 10.445786 10.201591 6.321605 9.276775 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187052343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000012 -0.000002931 -0.000001697 2 9 -0.000000009 -0.000002316 -0.000001004 3 9 0.000000077 0.000001170 -0.000001166 4 8 -0.000000034 0.000001290 0.000000366 5 7 -0.000000181 -0.000001079 0.000002271 6 7 0.000000236 -0.000000119 -0.000001016 7 7 -0.000000296 0.000000200 0.000003432 8 7 -0.000000336 -0.000001016 0.000004083 9 7 -0.000000014 0.000002587 0.000001213 10 6 0.000000065 0.000000024 -0.000000027 11 6 0.000000043 -0.000000386 -0.000001717 12 6 -0.000000011 -0.000001237 0.000001157 13 6 -0.000000022 0.000000281 -0.000000489 14 6 0.000000170 0.000000959 -0.000002814 15 6 0.000000021 -0.000001123 -0.000001391 16 6 0.000000061 -0.000000827 -0.000000746 17 6 0.000000060 0.000001829 -0.000000262 18 6 0.000000080 -0.000001041 -0.000000842 19 6 0.000000060 -0.000000610 -0.000001105 20 6 0.000000063 0.000002133 -0.000000516 21 6 -0.000000067 -0.000002076 0.000002876 22 6 0.000000077 -0.000002690 -0.000001351 23 6 0.000000094 0.000000908 -0.000000846 24 6 -0.000000047 -0.000000297 -0.000000492 25 6 -0.000000217 0.000000060 0.000004229 26 6 -0.000000022 -0.000001060 -0.000000613 27 6 0.000000047 0.000001261 0.000000061 28 6 -0.000000061 -0.000000393 -0.000000026 29 6 -0.000000099 0.000001983 0.000000542 30 6 -0.000000005 0.000001215 0.000000358 31 6 -0.000000000 0.000002070 0.000000883 32 1 0.000000145 -0.000001328 -0.000002204 33 1 -0.000000119 -0.000001360 0.000001467 34 1 -0.000000099 -0.000002470 0.000000547 35 1 0.000000204 0.000001941 -0.000002315 36 1 0.000000217 0.000001445 -0.000002989 37 1 0.000000261 0.000000653 -0.000003921 38 1 -0.000000086 0.000001490 0.000001530 39 1 0.000000074 0.000002779 0.000000084 40 1 0.000000075 -0.000001562 -0.000001389 41 1 0.000000076 0.000003295 -0.000000376 42 1 -0.000000257 -0.000002976 0.000002380 43 1 0.000000000 -0.000003564 -0.000001191 44 1 -0.000000339 0.000001028 0.000005152 45 1 0.000000049 -0.000002285 -0.000000968 46 1 0.000000061 0.000001870 0.000000119 47 1 0.000000026 -0.000000956 -0.000000165 48 1 -0.000000009 0.000003233 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001476 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 0.000000039 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -5.87D-11 DEPred=-6.62D-11 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.08814083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82967 0.17033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90034 0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 2.07444 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0.00000 -0.80308 D7 1.32071 0.00000 -0.00000 0.00000 0.00000 1.32071 D8 3.02903 0.00000 -0.00000 0.00000 0.00000 3.02903 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 -0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 -0.00000 -0.00000 -0.00000 1.05276 D12 3.12415 0.00000 -0.00000 -0.00000 -0.00000 3.12415 D13 1.96261 -0.00000 -0.00000 -0.00000 -0.00000 1.96261 D14 -2.24571 -0.00000 -0.00000 -0.00000 -0.00000 -2.24571 D15 -0.17432 0.00000 -0.00000 -0.00000 -0.00000 -0.17432 D16 -0.02115 -0.00000 -0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 -0.00000 -0.00000 -0.00000 3.12576 D18 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D19 0.12805 -0.00000 0.00000 -0.00000 0.00000 0.12805 D20 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 -0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 0.00000 -3.13415 D24 -0.00477 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91259 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00000 -0.00000 1.26082 D48 -3.03556 -0.00000 -0.00000 0.00000 0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 0.00000 -0.00000 0.00000 0.00000 1.19038 D51 -1.94769 0.00000 -0.00000 0.00000 0.00000 -1.94768 D52 -0.92829 0.00000 -0.00000 0.00000 0.00000 -0.92829 D53 2.21683 0.00000 -0.00000 0.00000 0.00000 2.21683 D54 1.10989 0.00000 -0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 -0.00000 0.00000 0.00000 3.12830 D59 1.03373 -0.00000 -0.00000 0.00000 0.00000 1.03373 D60 -3.12370 0.00000 -0.00000 0.00000 -0.00000 -3.12370 D61 1.05926 0.00000 -0.00000 0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 -0.00000 0.00000 -0.00000 -1.03531 D63 1.86272 0.00000 -0.00000 0.00000 0.00000 1.86272 D64 -1.27692 0.00000 -0.00000 0.00000 0.00000 -1.27692 D65 -2.26088 0.00000 -0.00000 0.00000 -0.00000 -2.26088 D66 0.88266 -0.00000 -0.00000 0.00000 0.00000 0.88266 D67 -0.17237 0.00000 -0.00000 0.00000 -0.00000 -0.17237 D68 2.97118 0.00000 -0.00000 0.00000 0.00000 2.97118 D69 0.00876 0.00000 0.00000 -0.00000 0.00000 0.00876 D70 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D83 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D84 -0.00809 0.00000 -0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00001 0.00000 0.00001 -2.95273 D90 0.18921 0.00000 0.00001 0.00000 0.00001 0.18922 D91 0.19862 0.00000 0.00001 0.00000 0.00001 0.19863 D92 -2.94261 0.00000 0.00001 0.00000 0.00001 -2.94260 D93 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.638546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571553 2.611221 2 9 0 -3.549528 -0.897130 1.751076 3 9 0 -6.947286 -0.978532 -1.464787 4 8 0 -0.786409 0.288444 -1.238356 5 7 0 -2.180531 2.002259 0.773492 6 7 0 1.563259 -1.046933 0.241369 7 7 0 -1.974244 2.736720 -0.338693 8 7 0 -3.798891 3.473442 0.762257 9 7 0 8.678231 0.816106 -1.719469 10 6 0 -1.504054 -0.188469 -0.127703 11 6 0 -0.870760 -1.550152 0.279586 12 6 0 -1.369840 0.828206 1.031405 13 6 0 -2.977506 -0.400397 -0.488770 14 6 0 -0.778382 -2.495457 -0.920790 15 6 0 0.492173 -1.365264 0.895447 16 6 0 -3.933658 -0.749688 0.462333 17 6 0 -3.426569 -0.254421 -1.801821 18 6 0 2.659915 -0.941217 1.072561 19 6 0 -5.271456 -0.949384 0.170830 20 6 0 -4.760800 -0.446789 -2.148061 21 6 0 -3.278496 2.444664 1.407124 22 6 0 2.403263 -1.186796 2.393782 23 6 0 -5.659413 -0.790784 -1.151155 24 6 0 3.963373 -0.574835 0.487431 25 6 0 -2.968140 3.607883 -0.299678 26 6 0 5.148923 -0.668166 1.227454 27 6 0 4.018640 -0.123107 -0.836921 28 6 0 6.363548 -0.309358 0.665068 29 6 0 5.229488 0.236637 -1.409427 30 6 0 6.405826 0.145854 -0.657935 31 6 0 7.664676 0.517212 -1.246626 32 1 0 -1.528606 -1.982810 1.041209 33 1 0 -0.322150 1.130797 1.103938 34 1 0 -1.694230 0.405382 1.982317 35 1 0 -0.109018 -2.071954 -1.670124 36 1 0 -1.764318 -2.646629 -1.366320 37 1 0 -0.385586 -3.463914 -0.603901 38 1 0 -1.010271 1.228979 -1.350737 39 1 0 -2.700453 0.008098 -2.562255 40 1 0 -5.980416 -1.215614 0.944451 41 1 0 -5.107666 -0.334445 -3.168016 42 1 0 -3.645464 1.993830 2.318735 43 1 0 3.080925 -1.154924 3.233786 44 1 0 -3.090149 4.364762 -1.060817 45 1 0 5.128722 -1.036454 2.247630 46 1 0 3.098640 -0.057523 -1.406022 47 1 0 7.280453 -0.384513 1.238714 48 1 0 5.271319 0.588754 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541207 4.239944 6.293879 0.000000 5 N 4.970441 3.352057 6.051195 2.988021 0.000000 6 N 2.561594 5.333127 8.680151 3.081194 4.857642 7 N 5.886838 4.478116 6.308909 2.866078 1.348681 8 N 7.036561 4.487967 5.890007 4.818891 2.187143 9 N 9.348776 12.825675 15.730301 9.491538 11.204218 10 C 3.804036 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347737 2.385728 3.818255 12 C 3.567235 2.871542 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955745 4.168065 6.375922 2.801967 5.006602 15 C 1.746458 4.157716 7.814463 2.987078 4.300981 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213512 3.612655 3.610177 2.753660 3.643824 18 C 2.536445 6.246560 9.936692 4.327765 5.673042 19 C 6.521850 2.337722 2.341901 4.861447 4.316158 20 C 7.363720 4.107707 2.351667 4.142936 4.603379 21 C 5.810721 3.370364 5.781536 4.225914 1.342661 22 C 1.716613 5.994389 10.117544 5.053985 5.814343 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625244 11.091285 5.126794 6.668643 25 C 7.005977 4.983849 6.182741 4.081635 2.085677 26 C 4.704224 8.717205 12.396079 6.497960 7.813971 27 C 4.970671 8.035795 11.017146 4.839319 6.748357 28 C 6.078994 9.989693 13.496755 7.423090 8.851927 29 C 6.288890 9.399219 12.237382 6.018551 7.924073 30 C 6.759238 10.295641 13.424636 7.217025 8.900603 31 C 8.193567 11.693800 14.689938 8.454184 10.159445 32 H 2.793055 2.401403 6.053981 3.302403 4.046907 33 H 3.272977 3.866167 7.412156 2.532082 2.078995 34 H 3.201761 2.278627 6.433688 3.348216 2.061011 35 H 4.394182 4.992187 6.928179 2.493344 5.182821 36 H 4.823989 3.995733 5.445678 3.096342 5.134607 37 H 3.898099 4.705828 7.069240 3.826667 5.915918 38 H 5.159396 4.537556 6.335161 0.973319 2.545549 39 H 6.413109 4.488340 4.495939 2.344114 3.920995 40 H 6.937544 2.580948 2.606813 5.831342 4.982275 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662988 2.947726 5.835409 4.871903 2.129291 43 H 2.453563 6.799102 11.075772 6.086020 6.610883 44 H 7.964192 5.983752 6.602385 4.685627 3.126261 45 H 4.431681 8.693561 12.633898 6.992583 8.051834 46 H 4.896165 7.407453 10.088228 3.904025 6.071460 47 H 6.783164 10.854206 14.494493 8.465400 9.768486 48 H 7.114330 9.875754 12.356787 6.181904 8.235072 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032621 2.254814 0.000000 9 N 7.611743 10.911944 12.996113 0.000000 10 C 3.206491 2.970240 4.412244 10.354797 0.000000 11 C 2.485787 4.469588 5.834674 10.038855 1.555997 12 C 3.569786 2.425880 3.601389 10.417830 1.547634 13 C 4.644314 3.297053 4.152875 11.783492 1.531777 14 C 2.988665 5.398574 6.898107 10.051461 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509381 4.078724 4.235911 12.894639 2.562437 17 C 5.449870 3.632756 4.539833 12.152324 2.550115 18 C 1.380113 6.082293 7.829539 6.863216 4.398398 19 C 6.835774 4.971778 4.698896 14.187457 3.855052 20 C 6.786992 4.601460 4.976287 13.505041 3.841220 21 C 6.082173 2.198692 1.321003 12.465596 3.526716 22 C 2.314747 6.482512 7.927573 7.765672 4.756224 23 C 7.360144 5.165642 5.030538 14.438598 4.321718 24 C 2.458449 6.848662 8.758814 5.388414 5.515471 25 C 6.518713 1.322224 1.354964 12.060173 4.072519 26 C 3.738024 8.048949 9.870800 4.831504 6.806517 27 C 2.836382 6.658941 8.752504 4.834542 5.568430 28 C 4.875071 8.933359 10.844085 3.508624 7.908367 29 C 4.220653 7.700041 9.833857 3.510803 6.867614 30 C 5.067736 8.777247 10.827097 2.596135 7.934678 31 C 6.472092 9.932740 12.007842 1.157675 9.263670 32 H 3.327948 4.937275 5.916307 10.937768 2.141638 33 H 3.006876 2.718379 4.206240 9.438088 2.157383 34 H 3.968797 3.301610 3.915500 11.020882 2.200229 35 H 2.738792 5.326831 7.091055 9.249814 2.805834 36 H 4.026966 5.484572 6.791583 11.007364 2.764862 37 H 3.217806 6.406405 7.851366 10.085427 3.493748 38 H 3.786506 2.055909 4.156773 9.704302 1.936180 39 H 5.210819 3.594021 4.926211 11.438427 2.719753 40 H 7.578245 5.772071 5.174890 15.036631 4.716180 41 H 7.525476 5.220676 5.626717 13.909457 4.717079 42 H 6.379066 3.225955 2.153002 13.021812 3.915753 43 H 3.357013 7.311787 8.652289 7.729782 5.766774 44 H 7.255090 2.101720 2.149503 12.309408 4.911039 45 H 4.091176 8.448552 10.111764 5.636387 7.096126 46 H 2.459721 5.889070 8.046433 5.656262 4.778707 47 H 5.841216 9.893418 11.741494 3.485127 8.892305 48 H 4.856241 7.842352 10.040246 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862190 4.489377 17 C 3.541657 3.664613 1.395375 3.579295 4.885260 18 C 3.669506 4.401304 5.874585 4.267435 2.215918 19 C 4.442846 4.372988 2.449217 4.875417 5.823869 20 C 4.716280 4.820085 2.436296 4.643585 6.140054 21 C 4.798655 2.529242 3.432110 6.006209 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175272 6.508504 24 C 4.935917 5.541443 7.011361 5.306234 3.583362 25 C 5.598203 3.471736 4.012749 6.513953 6.175297 26 C 6.157348 6.691176 8.309992 6.564061 4.720328 27 C 5.214333 5.781985 7.010289 5.352242 4.120682 28 C 7.350059 7.825187 9.412487 7.635518 5.970013 29 C 6.577112 7.061072 8.283004 6.617976 5.506421 30 C 7.530211 7.986266 9.400740 7.658881 6.298234 31 C 8.913864 9.322479 10.708519 8.970372 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898680 4.204958 3.016096 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746035 39 H 3.721825 3.918864 2.131424 3.557605 4.902519 40 H 5.163579 5.044023 3.425809 5.672590 6.474504 41 H 5.596006 5.740926 3.423491 5.335044 6.995178 42 H 4.941348 2.862580 3.749743 6.234451 5.516276 43 H 4.949678 5.347205 7.150617 5.826816 3.494812 44 H 6.458217 4.454669 4.800694 7.240613 7.035140 45 H 6.334893 6.869314 8.579241 6.860135 4.840878 46 H 4.563480 5.166516 6.154548 4.605461 3.714918 47 H 8.289807 8.737347 10.402411 8.606066 6.867346 48 H 7.047262 7.494781 8.532623 6.957098 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766022 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394960 4.195750 6.844037 4.125515 4.816333 22 C 6.639136 7.242883 1.368139 7.993697 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899007 7.743035 1.474997 9.247842 9.114461 25 C 4.527838 4.169411 7.365620 5.127897 4.803178 26 C 9.115116 9.104217 2.508727 10.477587 10.471185 27 C 8.082061 7.508622 2.482249 9.381054 8.882703 28 C 10.308610 10.096284 3.779179 11.663071 11.475352 29 C 9.404231 8.678850 3.761689 10.685208 10.040841 30 C 10.438483 9.906800 4.267105 11.757776 11.281189 31 C 11.791816 11.131908 5.705548 13.095938 12.495372 32 H 2.764048 3.830458 4.316203 3.979253 4.793525 33 H 4.121999 4.472101 3.631382 5.449172 5.724150 34 H 2.942716 4.213792 4.647533 4.232425 5.214410 35 H 4.574236 3.785092 4.058063 5.594644 4.950623 36 H 3.412975 2.945403 5.332017 4.188495 3.798594 37 H 4.592678 4.580768 4.295300 5.549305 5.534435 38 H 3.968443 2.870967 4.904323 5.021765 4.184542 39 H 3.353083 1.083707 6.545734 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325082 4.699099 7.065781 3.989969 5.210841 43 H 7.553115 8.277423 2.212197 8.898664 9.537211 44 H 5.402693 4.690322 8.109744 5.874964 5.208089 45 H 9.241010 9.497507 2.735848 10.605865 10.838471 46 H 7.309109 6.540167 2.667728 8.563900 7.903983 47 H 11.246884 11.131132 4.656919 12.609911 12.508632 48 H 9.742284 8.761502 4.632127 10.968199 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762529 8.816471 0.000000 24 C 7.899865 2.538231 9.763688 0.000000 25 C 2.088677 7.687369 5.226494 8.133913 0.000000 26 C 8.985732 3.027862 11.067654 1.400670 9.300723 27 C 8.054649 3.765411 9.706145 1.400365 7.938766 28 C 10.055063 4.409332 12.168896 2.421337 10.166411 29 C 9.230066 4.947535 10.940314 2.420661 8.932970 30 C 10.165386 5.206673 12.111587 2.792280 9.999261 31 C 11.424118 6.621079 13.388477 4.230741 11.113313 32 H 4.774781 4.233519 4.826070 5.696568 5.926726 33 H 3.249331 3.803000 6.104450 4.653490 3.886818 34 H 2.645641 4.415176 5.193471 5.933294 4.133566 35 H 6.317823 4.859052 5.719932 4.845696 6.504864 36 H 5.992161 5.799846 4.319980 6.366723 6.458006 37 H 6.879276 4.684981 5.937875 5.333969 7.534750 38 H 3.772073 5.613342 5.072850 5.600869 3.255329 39 H 4.693288 7.213737 3.374146 7.351665 4.260207 40 H 4.572972 8.508082 2.162195 9.974888 5.821322 41 H 5.656962 9.384783 2.140186 9.782833 5.324180 42 H 1.081181 6.834407 4.883667 8.236875 3.149607 43 H 7.532328 1.079745 9.785388 2.942395 8.471180 44 H 3.132568 8.540001 5.760984 8.749220 1.080316 45 H 9.138159 2.733513 11.313530 2.160887 9.675630 46 H 7.405579 4.024590 8.792390 2.144887 7.173913 47 H 10.932703 5.075906 13.164979 3.406416 11.105833 48 H 9.555019 5.889511 11.091883 3.405840 9.031024 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808258 6.144738 8.076386 7.523522 8.388892 33 H 5.760570 4.917486 6.853117 6.159319 7.024241 34 H 6.967859 6.392518 8.195961 7.711697 8.523449 35 H 6.165430 4.640020 7.103096 5.822130 6.956032 36 H 7.644271 6.331747 8.697791 7.564945 8.663199 37 H 6.465359 5.532856 7.557269 6.772888 7.691334 38 H 6.941318 5.232789 7.797638 6.318447 7.526727 39 H 8.742536 6.938314 9.626656 8.016558 9.304286 40 H 11.146388 10.215085 12.380339 11.546069 12.563447 41 H 11.163743 9.421684 12.094706 10.501215 11.793714 42 H 9.253019 8.554419 10.402866 9.785279 10.644435 43 H 2.922143 4.302862 4.253106 5.302093 5.281333 44 H 9.922139 8.409873 10.686368 9.294046 10.398799 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339763 0.000000 34 H 9.900894 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242460 4.689394 0.000000 36 H 9.946363 2.508468 4.738246 4.531341 1.778360 37 H 9.003843 2.491295 4.902256 4.834514 1.775070 38 H 8.704720 4.038027 2.551192 3.500766 3.436630 39 H 10.460687 4.280408 4.511957 4.671558 3.440647 40 H 13.928102 4.518469 6.127565 4.698530 6.484029 41 H 12.944102 5.765791 6.580098 6.222927 5.499919 42 H 11.950375 4.682608 3.642111 2.538436 6.704331 43 H 6.624267 5.171128 4.619707 5.177145 5.921572 44 H 11.423853 6.866483 4.775616 5.185166 7.119671 45 H 4.588547 6.831622 5.976371 6.978679 6.622309 46 H 4.604825 5.577372 4.406111 5.887846 3.796939 47 H 2.671638 8.955059 7.753315 9.040011 8.118686 48 H 2.672689 8.057877 6.640640 8.249657 6.050701 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792832 0.000000 39 H 3.058461 4.609623 2.411440 0.000000 40 H 5.016269 6.225300 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217089 6.996826 4.581950 5.353526 4.200141 43 H 6.845622 5.663566 6.590806 8.268679 9.346263 44 H 7.142181 8.295275 3.774001 4.624575 6.596615 45 H 7.947786 6.665687 7.467775 9.247814 11.186747 46 H 5.509392 4.938292 4.305960 5.913600 9.449611 47 H 9.680457 8.464402 8.834291 10.687375 13.290145 48 H 7.817157 7.195426 6.406390 7.993919 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426374 7.483067 0.000000 44 H 5.531113 4.165461 9.326988 0.000000 45 H 11.601969 9.282996 2.275964 10.376357 0.000000 46 H 8.397903 7.972754 4.767853 7.614255 4.292868 47 H 13.148660 11.233816 4.712736 11.635842 2.464322 48 H 10.445780 10.201582 6.321604 9.276753 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186326221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2878. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3049 1995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2878. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000000 -0.000003031 -0.000001769 2 9 0.000000062 -0.000002345 -0.000001005 3 9 0.000000073 0.000001164 -0.000001156 4 8 0.000000010 0.000001472 0.000000419 5 7 -0.000000359 -0.000001220 0.000002198 6 7 -0.000000003 -0.000000219 -0.000001008 7 7 -0.000000026 0.000000146 0.000003208 8 7 -0.000000302 -0.000001221 0.000004036 9 7 -0.000000078 0.000002583 0.000001264 10 6 0.000000005 0.000000018 -0.000000057 11 6 0.000000097 -0.000000380 -0.000001678 12 6 -0.000000042 -0.000001311 0.000001037 13 6 -0.000000033 0.000000364 -0.000000430 14 6 0.000000169 0.000000927 -0.000002823 15 6 0.000000180 -0.000000994 -0.000001409 16 6 0.000000068 -0.000000823 -0.000000770 17 6 0.000000043 0.000001830 -0.000000283 18 6 -0.000000066 -0.000001065 -0.000000951 19 6 0.000000026 -0.000000620 -0.000001121 20 6 0.000000045 0.000002131 -0.000000498 21 6 -0.000000033 -0.000001773 0.000002990 22 6 0.000000084 -0.000002663 -0.000001133 23 6 0.000000114 0.000000928 -0.000000888 24 6 0.000000039 -0.000000305 -0.000000460 25 6 -0.000000361 0.000000068 0.000004474 26 6 0.000000175 -0.000001023 -0.000000560 27 6 0.000000034 0.000001290 -0.000000106 28 6 -0.000000090 -0.000000315 -0.000000155 29 6 0.000000117 0.000001957 0.000000597 30 6 0.000000073 0.000001241 0.000000341 31 6 -0.000000160 0.000001997 0.000000922 32 1 0.000000106 -0.000001337 -0.000002191 33 1 -0.000000120 -0.000001304 0.000001431 34 1 -0.000000101 -0.000002469 0.000000560 35 1 0.000000185 0.000001926 -0.000002283 36 1 0.000000227 0.000001434 -0.000002990 37 1 0.000000252 0.000000664 -0.000003927 38 1 -0.000000063 0.000001495 0.000001559 39 1 0.000000037 0.000002771 0.000000102 40 1 0.000000077 -0.000001568 -0.000001387 41 1 0.000000075 0.000003301 -0.000000371 42 1 -0.000000244 -0.000002953 0.000002362 43 1 0.000000045 -0.000003563 -0.000001147 44 1 -0.000000323 0.000000961 0.000005148 45 1 0.000000018 -0.000002256 -0.000000943 46 1 0.000000029 0.000001827 0.000000109 47 1 -0.000000026 -0.000000920 -0.000000159 48 1 -0.000000032 0.000003184 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001474 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 0.000000046 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.18D-12 DEPred=-3.64D-12 R=-8.75D-01 Trust test=-8.75D-01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.62708618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 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0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.245032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571586 2.611206 2 9 0 -3.549517 -0.897146 1.751072 3 9 0 -6.947295 -0.978519 -1.464771 4 8 0 -0.786413 0.288445 -1.238368 5 7 0 -2.180526 2.002252 0.773491 6 7 0 1.563257 -1.046934 0.241362 7 7 0 -1.974249 2.736711 -0.338696 8 7 0 -3.798864 3.473458 0.762290 9 7 0 8.678230 0.816114 -1.719456 10 6 0 -1.504055 -0.188472 -0.127713 11 6 0 -0.870761 -1.550158 0.279569 12 6 0 -1.369835 0.828198 1.031397 13 6 0 -2.977508 -0.400396 -0.488774 14 6 0 -0.778383 -2.495457 -0.920812 15 6 0 0.492171 -1.365275 0.895434 16 6 0 -3.933655 -0.749692 0.462332 17 6 0 -3.426580 -0.254410 -1.801822 18 6 0 2.659911 -0.941225 1.072558 19 6 0 -5.271455 -0.949385 0.170836 20 6 0 -4.760813 -0.446773 -2.148055 21 6 0 -3.278469 2.444674 1.407147 22 6 0 2.403258 -1.186824 2.393775 23 6 0 -5.659420 -0.790775 -1.151146 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968133 3.607888 -0.299662 26 6 0 5.148910 -0.668095 1.227482 27 6 0 4.018648 -0.123173 -0.836942 28 6 0 6.363535 -0.309285 0.665098 29 6 0 5.229497 0.236573 -1.409444 30 6 0 6.405824 0.145860 -0.657927 31 6 0 7.664675 0.517222 -1.246615 32 1 0 -1.528609 -1.982818 1.041189 33 1 0 -0.322144 1.130788 1.103929 34 1 0 -1.694223 0.405370 1.982309 35 1 0 -0.109015 -2.071951 -1.670141 36 1 0 -1.764317 -2.646623 -1.366346 37 1 0 -0.385590 -3.463916 -0.603928 38 1 0 -1.010274 1.228981 -1.350742 39 1 0 -2.700468 0.008116 -2.562257 40 1 0 -5.980410 -1.215621 0.944460 41 1 0 -5.107686 -0.334421 -3.168006 42 1 0 -3.645427 1.993846 2.318766 43 1 0 3.080918 -1.154968 3.233781 44 1 0 -3.090148 4.364767 -1.060799 45 1 0 5.128701 -1.036326 2.247678 46 1 0 3.098658 -0.057642 -1.406063 47 1 0 7.280431 -0.384384 1.238765 48 1 0 5.271337 0.588638 -2.434091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430956 0.000000 3 F 8.725204 4.679013 0.000000 4 O 4.541217 4.239943 6.293880 0.000000 5 N 4.970448 3.352061 6.051191 2.988019 0.000000 6 N 2.561594 5.333114 8.680154 3.081198 4.857633 7 N 5.886849 4.478115 6.308896 2.866072 1.348681 8 N 7.036563 4.487989 5.890036 4.818901 2.187143 9 N 9.348778 12.825663 15.730309 9.491541 11.204208 10 C 3.804040 2.866351 5.660457 1.405707 2.463545 11 C 2.836563 3.125296 6.347737 2.385730 3.818253 12 C 3.567242 2.871542 6.372060 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828641 14 C 3.955742 4.168062 6.375929 2.801966 5.006601 15 C 1.746457 4.157703 7.814461 2.987085 4.300978 16 C 5.213291 1.352832 3.584427 3.724949 3.277725 17 C 6.213514 3.612655 3.610177 2.753662 3.643818 18 C 2.536445 6.246545 9.936692 4.327773 5.673035 19 C 6.521839 2.337722 2.341901 4.861448 4.316156 20 C 7.363718 4.107708 2.351667 4.142937 4.603372 21 C 5.810720 3.370388 5.781562 4.225922 1.342661 22 C 1.716613 5.994373 10.117540 5.053996 5.814344 23 C 7.468285 3.589690 1.338743 4.991845 4.858800 24 C 3.983087 7.625230 11.091288 5.126800 6.668633 25 C 7.005984 4.983858 6.182745 4.081639 2.085677 26 C 4.704224 8.717180 12.396079 6.497957 7.813929 27 C 4.970674 8.035793 11.017155 4.839338 6.748384 28 C 6.078994 9.989670 13.496756 7.423087 8.851888 29 C 6.288893 9.399216 12.237393 6.018566 7.924094 30 C 6.759240 10.295628 13.424643 7.217030 8.900593 31 C 8.193569 11.693787 14.689946 8.454188 10.159435 32 H 2.793051 2.401393 6.053975 3.302404 4.046906 33 H 3.272989 3.866166 7.412154 2.532082 2.078995 34 H 3.201763 2.278625 6.433683 3.348215 2.061010 35 H 4.394178 4.992186 6.928193 2.493344 5.182820 36 H 4.823986 3.995736 5.445688 3.096336 5.134605 37 H 3.898093 4.705822 7.069245 3.826668 5.915917 38 H 5.159406 4.537556 6.335162 0.973319 2.545546 39 H 6.413116 4.488339 4.495939 2.344115 3.920987 40 H 6.937529 2.580947 2.606814 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773350 5.437252 42 H 5.662983 2.947764 5.835447 4.871915 2.129291 43 H 2.453563 6.799086 11.075766 6.086034 6.610889 44 H 7.964201 5.983758 6.602385 4.685630 3.126261 45 H 4.431680 8.693530 12.633896 6.992575 8.051769 46 H 4.896170 7.407462 10.088243 3.904059 6.071523 47 H 6.783162 10.854176 14.494492 8.465392 9.768429 48 H 7.114334 9.875758 12.356801 6.181925 8.235116 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911944 12.996093 0.000000 10 C 3.206489 2.970234 4.412255 10.354794 0.000000 11 C 2.485787 4.469584 5.834683 10.038854 1.555997 12 C 3.569776 2.425880 3.601389 10.417819 1.547634 13 C 4.644315 3.297042 4.152894 11.783494 1.531778 14 C 2.988669 5.398568 6.898122 10.051461 2.545149 15 C 1.294749 4.942934 6.468698 8.866097 2.533103 16 C 5.509376 4.078716 4.235935 12.894635 2.562437 17 C 5.449877 3.632740 4.539853 12.152334 2.550116 18 C 1.380113 6.082293 7.829526 6.863217 4.398397 19 C 6.835771 4.971769 4.698924 14.187456 3.855052 20 C 6.786999 4.601443 4.976310 13.505053 3.841220 21 C 6.082161 2.198692 1.321003 12.465574 3.526727 22 C 2.314746 6.482522 7.927565 7.765676 4.756227 23 C 7.360146 5.165628 5.030566 14.438604 4.321718 24 C 2.458449 6.848660 8.758796 5.388414 5.515470 25 C 6.518709 1.322225 1.354963 12.060166 4.072523 26 C 3.738029 8.048914 9.870741 4.831503 6.806506 27 C 2.836375 6.658980 8.752531 4.834542 5.568440 28 C 4.875074 8.933327 10.844028 3.508624 7.908357 29 C 4.220649 7.700075 9.833879 3.510803 6.867621 30 C 5.067735 8.777246 10.827077 2.596134 7.934676 31 C 6.472091 9.932739 12.007821 1.157675 9.263668 32 H 3.327947 4.937270 5.916317 10.937767 2.141638 33 H 3.006863 2.718384 4.206234 9.438075 2.157383 34 H 3.968785 3.301610 3.915498 11.020869 2.200228 35 H 2.738795 5.326825 7.091070 9.249812 2.805835 36 H 4.026969 5.484562 6.791603 11.007363 2.764861 37 H 3.217814 6.406400 7.851379 10.085430 3.493748 38 H 3.786508 2.055902 4.156780 9.704305 1.936180 39 H 5.210831 3.594002 4.926224 11.438442 2.719753 40 H 7.578238 5.772065 5.174919 15.036626 4.716179 41 H 7.525486 5.220658 5.626738 13.909476 4.717080 42 H 6.379054 3.225955 2.153001 13.021782 3.915769 43 H 3.357013 7.311804 8.652284 7.729788 5.766778 44 H 7.255088 2.101720 2.149502 12.309407 4.911041 45 H 4.091187 8.448494 10.111675 5.636386 7.096111 46 H 2.459709 5.889148 8.046504 5.656261 4.778730 47 H 5.841221 9.893367 11.741412 3.485128 8.892290 48 H 4.856234 7.842411 10.040298 3.488463 7.199250 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880430 3.858199 2.488045 0.000000 16 C 3.171036 3.063780 1.393136 3.862192 4.489371 17 C 3.541661 3.664610 1.395375 3.579304 4.885265 18 C 3.669507 4.401296 5.874586 4.267438 2.215918 19 C 4.442843 4.372986 2.449217 4.875421 5.823864 20 C 4.716282 4.820083 2.436296 4.643596 6.140058 21 C 4.798664 2.529243 3.432130 6.006224 5.384728 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055182 5.077904 2.789943 5.175280 6.508503 24 C 4.935917 5.541433 7.011362 5.306237 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175298 26 C 6.157354 6.691142 8.309986 6.564085 4.720332 27 C 5.214327 5.782003 7.010298 5.352221 4.120678 28 C 7.350063 7.825155 9.412482 7.635538 5.970015 29 C 6.577106 7.061085 8.283013 6.617958 5.506419 30 C 7.530211 7.986256 9.400742 7.658883 6.298235 31 C 8.913863 9.322468 10.708520 8.970373 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118054 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898677 4.204958 3.016090 35 H 2.157289 4.159187 3.523915 1.090369 2.728185 36 H 2.170188 4.240185 2.699538 1.092437 3.442273 37 H 2.162968 4.697368 4.014531 1.092069 2.724490 38 H 3.225057 2.442233 2.695898 3.756334 3.746040 39 H 3.721830 3.918861 2.131423 3.557616 4.902527 40 H 5.163574 5.044021 3.425809 5.672592 6.474496 41 H 5.596010 5.740924 3.423491 5.335056 6.995184 42 H 4.941362 2.862581 3.749772 6.234473 5.516274 43 H 4.949678 5.347209 7.150617 5.826813 3.494812 44 H 6.458219 4.454669 4.800695 7.240616 7.035143 45 H 6.334905 6.869262 8.579232 6.860177 4.840887 46 H 4.563469 5.166561 6.154567 4.605416 3.714912 47 H 8.289814 8.737302 10.402402 8.606095 6.867350 48 H 7.047252 7.494809 8.532637 6.957065 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766029 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391783 8.104565 2.427062 0.000000 21 C 3.394985 4.195768 6.844021 4.125542 4.816355 22 C 6.639128 7.242888 1.368139 7.993688 8.514681 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899001 7.743043 1.474997 9.247838 9.114469 25 C 4.527844 4.169412 7.365616 5.127904 4.803179 26 C 9.115103 9.104221 2.508728 10.477577 10.471191 27 C 8.082065 7.508638 2.482250 9.381059 8.882718 28 C 10.308598 10.096289 3.779179 11.663061 11.475358 29 C 9.404235 8.678865 3.761690 10.685213 10.040857 30 C 10.438479 9.906810 4.267106 11.757774 11.281200 31 C 11.791812 11.131918 5.705549 13.095936 12.495384 32 H 2.764041 3.830457 4.316202 3.979246 4.793522 33 H 4.121998 4.472100 3.631374 5.449171 5.724149 34 H 2.942712 4.213788 4.647521 4.232421 5.214405 35 H 4.574242 3.785107 4.058065 5.594652 4.950639 36 H 3.412981 2.945410 5.332020 4.188503 3.798604 37 H 4.592678 4.580775 4.295306 5.549306 5.534443 38 H 3.968443 2.870967 4.904329 5.021766 4.184542 39 H 3.353083 1.083707 6.545746 3.872542 2.150235 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837989 2.167713 8.870522 3.398951 1.083164 42 H 3.325120 4.699126 7.065760 3.990010 5.210873 43 H 7.553107 8.277429 2.212198 8.898653 9.537214 44 H 5.402696 4.690319 8.109743 5.874967 5.208086 45 H 9.240992 9.497509 2.735850 10.605851 10.838475 46 H 7.309122 6.540189 2.667729 8.563913 7.904002 47 H 11.246867 11.131134 4.656919 12.609898 12.508637 48 H 9.742293 8.761521 4.632128 10.968209 10.089495 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762554 8.816467 0.000000 24 C 7.899845 2.538232 9.763690 0.000000 25 C 2.088677 7.687373 5.226498 8.133906 0.000000 26 C 8.985674 3.027858 11.067652 1.400670 9.300677 27 C 8.054670 3.765418 9.706154 1.400365 7.938804 28 C 10.055007 4.409330 12.168895 2.421337 10.166368 29 C 9.230081 4.947542 10.940324 2.420662 8.933002 30 C 10.165364 5.206676 12.111593 2.792281 9.999254 31 C 11.424094 6.621082 13.388483 4.230741 11.113305 32 H 4.774791 4.233517 4.826065 5.696568 5.926728 33 H 3.249323 3.803004 6.104448 4.653477 3.886818 34 H 2.645640 4.415171 5.193466 5.933280 4.133565 35 H 6.317836 4.859051 5.719945 4.845698 6.504870 36 H 5.992181 5.799845 4.319990 6.366725 6.458010 37 H 6.879289 4.684981 5.937880 5.333976 7.534754 38 H 3.772078 5.613352 5.072850 5.600873 3.255331 39 H 4.693301 7.213747 3.374146 7.351678 4.260205 40 H 4.572999 8.508068 2.162196 9.974880 5.821330 41 H 5.656981 9.384790 2.140186 9.782846 5.324179 42 H 1.081181 6.834389 4.883705 8.236850 3.149606 43 H 7.532319 1.079745 9.785384 2.942398 8.471189 44 H 3.132567 8.540008 5.760984 8.749217 1.080316 45 H 9.138073 2.733503 11.313526 2.160888 9.675556 46 H 7.405639 4.024600 8.792406 2.144887 7.173994 47 H 10.932625 5.075901 13.164975 3.406416 11.105767 48 H 9.555059 5.889519 11.091897 3.405840 9.031086 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808264 6.144731 8.076390 7.523516 8.388891 33 H 5.760527 4.917507 6.853078 6.159334 7.024228 34 H 6.967823 6.392530 8.195928 7.711704 8.523436 35 H 6.165452 4.639995 7.103114 5.822109 6.956033 36 H 7.644294 6.331726 8.697809 7.564927 8.663200 37 H 6.465398 5.532827 7.557302 6.772864 7.691340 38 H 6.941303 5.232817 7.797624 6.318471 7.526730 39 H 8.742546 6.938334 9.626667 8.016578 9.304300 40 H 11.146373 10.215087 12.380325 11.546070 12.563442 41 H 11.163754 9.421702 12.094719 10.501235 11.793731 42 H 9.252956 8.554433 10.402804 9.785287 10.644407 43 H 2.922135 4.302874 4.253102 5.302105 5.281339 44 H 9.922097 8.409917 10.686328 9.294086 10.398797 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348101 3.339766 0.000000 34 H 9.900880 2.572271 1.783363 0.000000 35 H 8.204476 3.061781 4.242455 4.689392 0.000000 36 H 9.946363 2.508470 4.738244 4.531343 1.778360 37 H 9.003848 2.491295 4.902255 4.834513 1.775070 38 H 8.704722 4.038027 2.551191 3.500764 3.436631 39 H 10.460702 4.280409 4.511955 4.671554 3.440665 40 H 13.928097 4.518460 6.127563 4.698525 6.484035 41 H 12.944120 5.765790 6.580097 6.222923 5.499938 42 H 11.950346 4.682626 3.642102 2.538436 6.704349 43 H 6.624273 5.171125 4.619717 5.177143 5.921569 44 H 11.423850 6.866483 4.775617 5.185165 7.119676 45 H 4.588546 6.831635 5.976308 6.978625 6.622348 46 H 4.604824 5.577360 4.406167 5.887881 3.796886 47 H 2.671639 8.955066 7.753262 9.039965 8.118714 48 H 2.672689 8.057867 6.640673 8.249678 6.050664 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058467 4.609633 2.411438 0.000000 40 H 5.016276 6.225298 5.995521 4.955059 0.000000 41 H 4.446389 6.218234 4.747152 2.505786 4.295409 42 H 6.217120 6.996845 4.581958 5.353547 4.200183 43 H 6.845620 5.663561 6.590821 8.268691 9.346247 44 H 7.142183 8.295278 3.774003 4.624569 6.596620 45 H 7.947826 6.665753 7.467748 9.247823 11.186727 46 H 5.509349 4.938230 4.306017 5.913626 9.449621 47 H 9.680485 8.464450 8.834268 10.687383 13.290126 48 H 7.817123 7.195382 6.406428 7.993941 11.885779 41 42 43 44 45 41 H 0.000000 42 H 6.137076 0.000000 43 H 10.426381 7.483048 0.000000 44 H 5.531107 4.165460 9.327001 0.000000 45 H 11.601980 9.282905 2.275937 10.376286 0.000000 46 H 8.397924 7.972806 4.767871 7.614343 4.292869 47 H 13.148672 11.233732 4.712726 11.635778 2.464320 48 H 10.445802 10.201614 6.321619 9.276826 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182627674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 -0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000268 -0.000003067 -0.000001555 2 9 -0.000000024 -0.000002298 -0.000000952 3 9 0.000000164 0.000001200 -0.000001121 4 8 0.000000004 0.000001247 0.000000568 5 7 0.000000258 -0.000000728 0.000002807 6 7 0.000000072 -0.000000244 -0.000001280 7 7 -0.000000522 0.000000309 0.000003357 8 7 -0.000000283 -0.000001182 0.000004207 9 7 0.000000061 0.000002813 0.000001227 10 6 -0.000000009 -0.000000007 -0.000000345 11 6 0.000000116 -0.000000474 -0.000001740 12 6 -0.000000192 -0.000001342 0.000001110 13 6 0.000000176 0.000000308 -0.000000276 14 6 0.000000254 0.000001154 -0.000002740 15 6 -0.000000124 -0.000000952 -0.000001564 16 6 -0.000000034 -0.000000905 -0.000001021 17 6 0.000000053 0.000001811 -0.000000086 18 6 0.000000193 -0.000001141 -0.000000883 19 6 0.000000157 -0.000000579 -0.000000974 20 6 0.000000115 0.000002131 -0.000000443 21 6 -0.000000595 -0.000002098 0.000002806 22 6 -0.000000144 -0.000002495 -0.000001234 23 6 -0.000000069 0.000000864 -0.000001019 24 6 0.000000004 -0.000000283 -0.000000519 25 6 -0.000000089 0.000000218 0.000003914 26 6 -0.000000171 -0.000001179 -0.000000493 27 6 0.000000014 0.000001178 0.000000309 28 6 0.000000294 -0.000000220 -0.000000306 29 6 -0.000000003 0.000002119 0.000000373 30 6 -0.000000072 0.000001285 0.000000638 31 6 -0.000000047 0.000001646 0.000000840 32 1 0.000000132 -0.000001380 -0.000002280 33 1 -0.000000138 -0.000001374 0.000001421 34 1 -0.000000016 -0.000002419 0.000000560 35 1 0.000000140 0.000001881 -0.000002287 36 1 0.000000191 0.000001456 -0.000003005 37 1 0.000000265 0.000000630 -0.000003899 38 1 -0.000000084 0.000001413 0.000001476 39 1 0.000000011 0.000002734 0.000000033 40 1 0.000000019 -0.000001545 -0.000001468 41 1 0.000000076 0.000003281 -0.000000342 42 1 -0.000000090 -0.000003077 0.000002398 43 1 -0.000000027 -0.000003549 -0.000001155 44 1 -0.000000264 0.000001004 0.000005139 45 1 0.000000006 -0.000002277 -0.000001060 46 1 -0.000000035 0.000001861 0.000000134 47 1 -0.000000041 -0.000000931 -0.000000259 48 1 0.000000031 0.000003205 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001480 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 0.000000077 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.73D-11 DEPred=-2.25D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.57102642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35509 0.64491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 -0.00000 0.00000 -3.13240 D102 0.02368 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.060175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571561 2.611216 2 9 0 -3.549523 -0.897137 1.751074 3 9 0 -6.947289 -0.978528 -1.464783 4 8 0 -0.786410 0.288447 -1.238359 5 7 0 -2.180532 2.002257 0.773492 6 7 0 1.563259 -1.046933 0.241367 7 7 0 -1.974251 2.736716 -0.338694 8 7 0 -3.798887 3.473445 0.762270 9 7 0 8.678233 0.816103 -1.719465 10 6 0 -1.504054 -0.188469 -0.127706 11 6 0 -0.870760 -1.550152 0.279580 12 6 0 -1.369839 0.828205 1.031403 13 6 0 -2.977506 -0.400395 -0.488772 14 6 0 -0.778381 -2.495455 -0.920798 15 6 0 0.492173 -1.365266 0.895442 16 6 0 -3.933657 -0.749690 0.462332 17 6 0 -3.426572 -0.254415 -1.801822 18 6 0 2.659914 -0.941218 1.072560 19 6 0 -5.271455 -0.949385 0.170831 20 6 0 -4.760804 -0.446782 -2.148060 21 6 0 -3.278489 2.444667 1.407135 22 6 0 2.403261 -1.186803 2.393780 23 6 0 -5.659415 -0.790781 -1.151153 24 6 0 3.963373 -0.574836 0.487431 25 6 0 -2.968144 3.607883 -0.299671 26 6 0 5.148919 -0.668141 1.227464 27 6 0 4.018644 -0.123132 -0.836930 28 6 0 6.363544 -0.309334 0.665079 29 6 0 5.229493 0.236611 -1.409434 30 6 0 6.405827 0.145853 -0.657933 31 6 0 7.664677 0.517210 -1.246623 32 1 0 -1.528606 -1.982811 1.041202 33 1 0 -0.322149 1.130797 1.103936 34 1 0 -1.694228 0.405378 1.982315 35 1 0 -0.109015 -2.071951 -1.670130 36 1 0 -1.764316 -2.646625 -1.366330 37 1 0 -0.385586 -3.463913 -0.603911 38 1 0 -1.010273 1.228982 -1.350738 39 1 0 -2.700458 0.008107 -2.562256 40 1 0 -5.980413 -1.215618 0.944452 41 1 0 -5.107672 -0.334435 -3.168013 42 1 0 -3.645452 1.993835 2.318749 43 1 0 3.080923 -1.154937 3.233785 44 1 0 -3.090157 4.364760 -1.060810 45 1 0 5.128715 -1.036407 2.247648 46 1 0 3.098648 -0.057567 -1.406038 47 1 0 7.280446 -0.384468 1.238732 48 1 0 5.271327 0.588708 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970443 3.352058 6.051192 2.988021 0.000000 6 N 2.561594 5.333123 8.680152 3.081196 4.857641 7 N 5.886842 4.478114 6.308900 2.866075 1.348681 8 N 7.036561 4.487973 5.890014 4.818895 2.187143 9 N 9.348777 12.825672 15.730304 9.491540 11.204221 10 C 3.804037 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347737 2.385729 3.818254 12 C 3.567237 2.871542 6.372061 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828642 14 C 3.955745 4.168063 6.375924 2.801967 5.006602 15 C 1.746457 4.157711 7.814462 2.987080 4.300980 16 C 5.213297 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643821 18 C 2.536445 6.246555 9.936692 4.327768 5.673042 19 C 6.521846 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603375 21 C 5.810719 3.370372 5.781545 4.225917 1.342661 22 C 1.716613 5.994383 10.117543 5.053988 5.814344 23 C 7.468290 3.589690 1.338742 4.991845 4.858801 24 C 3.983086 7.625240 11.091287 5.126796 6.668643 25 C 7.005979 4.983850 6.182737 4.081636 2.085677 26 C 4.704224 8.717196 12.396079 6.497959 7.813960 27 C 4.970672 8.035796 11.017150 4.839327 6.748372 28 C 6.078994 9.989685 13.496755 7.423090 8.851917 29 C 6.288891 9.399219 12.237387 6.018558 7.924086 30 C 6.759238 10.295637 13.424639 7.217028 8.900605 31 C 8.193568 11.693796 14.689941 8.454187 10.159447 32 H 2.793054 2.401398 6.053979 3.302403 4.046906 33 H 3.272981 3.866167 7.412155 2.532081 2.078995 34 H 3.201760 2.278627 6.433687 3.348215 2.061011 35 H 4.394181 4.992186 6.928183 2.493344 5.182821 36 H 4.823989 3.995733 5.445681 3.096341 5.134606 37 H 3.898097 4.705825 7.069241 3.826668 5.915917 38 H 5.159399 4.537556 6.335161 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920991 40 H 6.937539 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773349 5.437256 42 H 5.662984 2.947741 5.835424 4.871908 2.129291 43 H 2.453563 6.799096 11.075770 6.086024 6.610886 44 H 7.964195 5.983751 6.602377 4.685628 3.126261 45 H 4.431680 8.693550 12.633897 6.992581 8.051814 46 H 4.896167 7.407457 10.088234 3.904039 6.071488 47 H 6.783163 10.854196 14.494493 8.465397 9.768470 48 H 7.114331 9.875757 12.356793 6.181914 8.235094 6 7 8 9 10 6 N 0.000000 7 N 5.212144 0.000000 8 N 7.032621 2.254814 0.000000 9 N 7.611742 10.911952 12.996114 0.000000 10 C 3.206491 2.970237 4.412247 10.354797 0.000000 11 C 2.485787 4.469586 5.834677 10.038854 1.555997 12 C 3.569784 2.425880 3.601389 10.417830 1.547634 13 C 4.644315 3.297046 4.152880 11.783494 1.531777 14 C 2.988665 5.398571 6.898111 10.051459 2.545149 15 C 1.294749 4.942934 6.468698 8.866098 2.533102 16 C 5.509379 4.078718 4.235917 12.894639 2.562437 17 C 5.449873 3.632747 4.539838 12.152329 2.550115 18 C 1.380113 6.082296 7.829537 6.863216 4.398398 19 C 6.835773 4.971771 4.698903 14.187457 3.855052 20 C 6.786995 4.601450 4.976293 13.505046 3.841220 21 C 6.082171 2.198692 1.321003 12.465594 3.526720 22 C 2.314747 6.482517 7.927571 7.765673 4.756225 23 C 7.360145 5.165632 5.030545 14.438601 4.321718 24 C 2.458449 6.848667 8.758812 5.388414 5.515472 25 C 6.518715 1.322225 1.354964 12.060180 4.072520 26 C 3.738026 8.048942 9.870784 4.831503 6.806514 27 C 2.836380 6.658962 8.752520 4.834542 5.568435 28 C 4.875072 8.933354 10.844071 3.508624 7.908364 29 C 4.220652 7.700061 9.833872 3.510803 6.867618 30 C 5.067736 8.777254 10.827097 2.596135 7.934679 31 C 6.472092 9.932748 12.007842 1.157675 9.263671 32 H 3.327947 4.937272 5.916309 10.937768 2.141638 33 H 3.006874 2.718382 4.206238 9.438088 2.157383 34 H 3.968794 3.301610 3.915499 11.020880 2.200229 35 H 2.738792 5.326828 7.091060 9.249812 2.805835 36 H 4.026966 5.484566 6.791588 11.007362 2.764861 37 H 3.217807 6.406402 7.851370 10.085426 3.493748 38 H 3.786509 2.055906 4.156776 9.704307 1.936180 39 H 5.210824 3.594011 4.926214 11.438433 2.719753 40 H 7.578243 5.772066 5.174897 15.036630 4.716179 41 H 7.525480 5.220665 5.626722 13.909465 4.717079 42 H 6.379063 3.225955 2.153002 13.021806 3.915760 43 H 3.357013 7.311795 8.652288 7.729784 5.766775 44 H 7.255092 2.101720 2.149503 12.309419 4.911039 45 H 4.091180 8.448536 10.111735 5.636386 7.096121 46 H 2.459717 5.889105 8.046465 5.656262 4.778717 47 H 5.841218 9.893406 11.741470 3.485127 8.892301 48 H 4.856239 7.842381 10.040273 3.488462 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862190 4.489375 17 C 3.541659 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401303 5.874586 4.267435 2.215918 19 C 4.442844 4.372987 2.449217 4.875417 5.823867 20 C 4.716281 4.820084 2.436296 4.643589 6.140055 21 C 4.798658 2.529242 3.432117 6.006214 5.384729 22 C 3.914215 4.489167 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175274 6.508504 24 C 4.935917 5.541442 7.011362 5.306234 3.583362 25 C 5.598203 3.471736 4.012747 6.513954 6.175298 26 C 6.157350 6.691166 8.309991 6.564069 4.720329 27 C 5.214331 5.781995 7.010293 5.352234 4.120681 28 C 7.350061 7.825178 9.412486 7.635524 5.970014 29 C 6.577110 7.061080 8.283009 6.617968 5.506421 30 C 7.530211 7.986266 9.400742 7.658881 6.298235 31 C 8.913864 9.322479 10.708521 8.970371 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721828 3.918863 2.131424 3.557610 4.902522 40 H 5.163577 5.044022 3.425809 5.672590 6.474501 41 H 5.596007 5.740925 3.423491 5.335049 6.995181 42 H 4.941353 2.862580 3.749755 6.234459 5.516276 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458217 4.454669 4.800690 7.240612 7.035142 45 H 6.334897 6.869297 8.579238 6.860150 4.840881 46 H 4.563476 5.166536 6.154556 4.605444 3.714916 47 H 8.289810 8.737333 10.402409 8.606075 6.867348 48 H 7.047259 7.494795 8.532630 6.957085 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766025 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394968 4.195756 6.844033 4.125524 4.816341 22 C 6.639133 7.242885 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743038 1.474997 9.247841 9.114464 25 C 4.527837 4.169408 7.365622 5.127895 4.803173 26 C 9.115112 9.104219 2.508727 10.477584 10.471188 27 C 8.082063 7.508629 2.482250 9.381056 8.882709 28 C 10.308607 10.096286 3.779179 11.663068 11.475354 29 C 9.404234 8.678856 3.761690 10.685211 10.040848 30 C 10.438482 9.906804 4.267105 11.757776 11.281194 31 C 11.791816 11.131912 5.705548 13.095938 12.495377 32 H 2.764045 3.830458 4.316203 3.979250 4.793524 33 H 4.121999 4.472100 3.631382 5.449171 5.724149 34 H 2.942715 4.213791 4.647529 4.232424 5.214409 35 H 4.574238 3.785097 4.058063 5.594646 4.950628 36 H 3.412976 2.945406 5.332018 4.188497 3.798598 37 H 4.592677 4.580771 4.295302 5.549305 5.534437 38 H 3.968443 2.870966 4.904327 5.021765 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325097 4.699110 7.065774 3.989985 5.210854 43 H 7.553112 8.277425 2.212197 8.898660 9.537212 44 H 5.402690 4.690315 8.109748 5.874959 5.208081 45 H 9.241003 9.497508 2.735849 10.605861 10.838472 46 H 7.309114 6.540176 2.667728 8.563906 7.903991 47 H 11.246879 11.131133 4.656919 12.609907 12.508634 48 H 9.742289 8.761510 4.632127 10.968204 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762538 8.816470 0.000000 24 C 7.899861 2.538231 9.763690 0.000000 25 C 2.088677 7.687372 5.226490 8.133916 0.000000 26 C 8.985714 3.027861 11.067653 1.400670 9.300712 27 C 8.054661 3.765414 9.706149 1.400365 7.938787 28 C 10.055047 4.409331 12.168896 2.421337 10.166403 29 C 9.230077 4.947538 10.940318 2.420662 8.932990 30 C 10.165383 5.206674 12.111590 2.792281 9.999267 31 C 11.424115 6.621080 13.388480 4.230740 11.113320 32 H 4.774784 4.233519 4.826068 5.696568 5.926725 33 H 3.249328 3.803003 6.104449 4.653489 3.886819 34 H 2.645640 4.415174 5.193470 5.933291 4.133565 35 H 6.317828 4.859052 5.719936 4.845696 6.504866 36 H 5.992168 5.799846 4.319983 6.366723 6.458005 37 H 6.879280 4.684981 5.937876 5.333970 7.534750 38 H 3.772076 5.613346 5.072849 5.600873 3.255330 39 H 4.693293 7.213741 3.374146 7.351670 4.260203 40 H 4.572981 8.508077 2.162195 9.974886 5.821320 41 H 5.656968 9.384786 2.140186 9.782838 5.324174 42 H 1.081181 6.834400 4.883682 8.236869 3.149607 43 H 7.532325 1.079745 9.785387 2.942396 8.471185 44 H 3.132568 8.540006 5.760977 8.749226 1.080316 45 H 9.138130 2.733509 11.313529 2.160887 9.675608 46 H 7.405605 4.024593 8.792397 2.144887 7.173949 47 H 10.932679 5.075904 13.164978 3.406416 11.105816 48 H 9.555040 5.889514 11.091889 3.405840 9.031056 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144735 8.076388 7.523520 8.388891 33 H 5.760558 4.917498 6.853107 6.159328 7.024241 34 H 6.967848 6.392524 8.195951 7.711702 8.523447 35 H 6.165437 4.640010 7.103101 5.822121 6.956031 36 H 7.644279 6.331739 8.697797 7.564937 8.663198 37 H 6.465372 5.532844 7.557279 6.772877 7.691334 38 H 6.941315 5.232802 7.797635 6.318459 7.526731 39 H 8.742540 6.938322 9.626661 8.016566 9.304292 40 H 11.146383 10.215087 12.380334 11.546070 12.563446 41 H 11.163747 9.421691 12.094711 10.501223 11.793721 42 H 9.252998 8.554427 10.402846 9.785286 10.644429 43 H 2.922140 4.302866 4.253104 5.302097 5.281335 44 H 9.922131 8.409897 10.686362 9.294070 10.398808 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348114 3.339765 0.000000 34 H 9.900891 2.572270 1.783362 0.000000 35 H 8.204475 3.061781 4.242459 4.689393 0.000000 36 H 9.946361 2.508469 4.738246 4.531342 1.778360 37 H 9.003842 2.491295 4.902256 4.834513 1.775070 38 H 8.704724 4.038027 2.551192 3.500765 3.436631 39 H 10.460693 4.280409 4.511956 4.671557 3.440654 40 H 13.928101 4.518465 6.127564 4.698529 6.484031 41 H 12.944109 5.765791 6.580097 6.222926 5.499926 42 H 11.950369 4.682614 3.642107 2.538436 6.704338 43 H 6.624269 5.171127 4.619711 5.177144 5.921571 44 H 11.423863 6.866481 4.775617 5.185165 7.119672 45 H 4.588547 6.831627 5.976351 6.978660 6.622322 46 H 4.604824 5.577368 4.406136 5.887861 3.796919 47 H 2.671638 8.955061 7.753299 9.039997 8.118695 48 H 2.672689 8.057873 6.640657 8.249668 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058464 4.609628 2.411438 0.000000 40 H 5.016270 6.225298 5.995520 4.955059 0.000000 41 H 4.446382 6.218227 4.747151 2.505785 4.295408 42 H 6.217101 6.996833 4.581954 5.353535 4.200157 43 H 6.845621 5.663565 6.590812 8.268683 9.346258 44 H 7.142179 8.295275 3.774001 4.624568 6.596611 45 H 7.947800 6.665710 7.467767 9.247818 11.186740 46 H 5.509376 4.938268 4.305984 5.913610 9.449616 47 H 9.680466 8.464418 8.834285 10.687379 13.290139 48 H 7.817143 7.195408 6.406408 7.993928 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137058 0.000000 43 H 10.426377 7.483059 0.000000 44 H 5.531103 4.165461 9.326995 0.000000 45 H 11.601973 9.282964 2.275954 10.376337 0.000000 46 H 8.397911 7.972777 4.767860 7.614294 4.292868 47 H 13.148665 11.233788 4.712733 11.635827 2.464321 48 H 10.445789 10.201599 6.321609 9.276790 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185148859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000018 -0.000003032 -0.000001636 2 9 0.000000028 -0.000002318 -0.000000979 3 9 0.000000164 0.000001190 -0.000001126 4 8 -0.000000005 0.000001280 0.000000454 5 7 -0.000000148 -0.000001049 0.000002479 6 7 -0.000000079 -0.000000168 -0.000001000 7 7 -0.000000251 0.000000235 0.000003126 8 7 -0.000000155 -0.000001207 0.000004197 9 7 -0.000000113 0.000002603 0.000001276 10 6 0.000000106 0.000000040 -0.000000162 11 6 0.000000156 -0.000000440 -0.000001687 12 6 -0.000000106 -0.000001361 0.000001039 13 6 0.000000157 0.000000355 -0.000000356 14 6 0.000000229 0.000001001 -0.000002800 15 6 0.000000281 -0.000000985 -0.000001595 16 6 -0.000000088 -0.000000899 -0.000000678 17 6 -0.000000071 0.000001837 -0.000000411 18 6 -0.000000073 -0.000001065 -0.000001102 19 6 0.000000019 -0.000000598 -0.000001148 20 6 0.000000042 0.000002120 -0.000000438 21 6 -0.000000400 -0.000001842 0.000002895 22 6 0.000000043 -0.000002669 -0.000001119 23 6 0.000000063 0.000000901 -0.000000945 24 6 0.000000115 -0.000000297 -0.000000399 25 6 -0.000000259 0.000000103 0.000004272 26 6 -0.000000014 -0.000001066 -0.000000514 27 6 -0.000000054 0.000001201 0.000000058 28 6 -0.000000061 -0.000000371 0.000000103 29 6 -0.000000119 0.000001995 0.000000366 30 6 -0.000000138 0.000001194 0.000000465 31 6 0.000000377 0.000002096 0.000000688 32 1 0.000000078 -0.000001356 -0.000002203 33 1 -0.000000082 -0.000001332 0.000001433 34 1 -0.000000090 -0.000002478 0.000000594 35 1 0.000000166 0.000001916 -0.000002282 36 1 0.000000182 0.000001443 -0.000003000 37 1 0.000000249 0.000000673 -0.000003916 38 1 -0.000000101 0.000001512 0.000001547 39 1 0.000000069 0.000002767 0.000000077 40 1 0.000000078 -0.000001555 -0.000001414 41 1 0.000000098 0.000003293 -0.000000335 42 1 -0.000000162 -0.000002993 0.000002372 43 1 0.000000033 -0.000003565 -0.000001135 44 1 -0.000000293 0.000000996 0.000005145 45 1 0.000000019 -0.000002208 -0.000001015 46 1 0.000000021 0.000001802 0.000000106 47 1 0.000000047 -0.000000877 -0.000000169 48 1 0.000000024 0.000003177 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001474 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 0.000000074 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -5.59D-11 DEPred=-4.06D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.93506087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50463 0.49537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 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1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 -0.00000 0.00000 -0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 -0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20615 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09870 A71 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 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-0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00602 0.00000 -0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 0.00000 -0.00000 -0.00000 -0.00000 -3.12533 D87 3.13819 -0.00000 0.00000 -0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95275 -0.00000 -0.00002 -0.00000 -0.00002 -2.95278 D90 0.18920 -0.00000 -0.00002 -0.00000 -0.00002 0.18917 D91 0.19861 -0.00000 -0.00002 -0.00000 -0.00002 0.19858 D92 -2.94263 -0.00000 -0.00002 -0.00000 -0.00002 -2.94265 D93 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13240 0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02368 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00000 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 0.00000 -0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.246574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571574 2.611212 2 9 0 -3.549525 -0.897136 1.751074 3 9 0 -6.947291 -0.978523 -1.464782 4 8 0 -0.786411 0.288443 -1.238362 5 7 0 -2.180527 2.002254 0.773494 6 7 0 1.563257 -1.046935 0.241365 7 7 0 -1.974246 2.736715 -0.338691 8 7 0 -3.798870 3.473455 0.762284 9 7 0 8.678229 0.816112 -1.719463 10 6 0 -1.504055 -0.188472 -0.127708 11 6 0 -0.870761 -1.550157 0.279576 12 6 0 -1.369837 0.828199 1.031402 13 6 0 -2.977507 -0.400397 -0.488773 14 6 0 -0.778383 -2.495457 -0.920804 15 6 0 0.492171 -1.365272 0.895439 16 6 0 -3.933658 -0.749689 0.462332 17 6 0 -3.426574 -0.254417 -1.801823 18 6 0 2.659912 -0.941222 1.072559 19 6 0 -5.271457 -0.949382 0.170831 20 6 0 -4.760805 -0.446782 -2.148060 21 6 0 -3.278478 2.444671 1.407142 22 6 0 2.403259 -1.186813 2.393778 23 6 0 -5.659417 -0.790778 -1.151153 24 6 0 3.963370 -0.574835 0.487431 25 6 0 -2.968132 3.607889 -0.299662 26 6 0 5.148914 -0.668116 1.227473 27 6 0 4.018644 -0.123153 -0.836937 28 6 0 6.363538 -0.309306 0.665088 29 6 0 5.229493 0.236592 -1.409441 30 6 0 6.405824 0.145858 -0.657931 31 6 0 7.664674 0.517218 -1.246622 32 1 0 -1.528608 -1.982817 1.041196 33 1 0 -0.322146 1.130789 1.103935 34 1 0 -1.694226 0.405372 1.982313 35 1 0 -0.109016 -2.071952 -1.670135 36 1 0 -1.764318 -2.646625 -1.366337 37 1 0 -0.385589 -3.463916 -0.603919 38 1 0 -1.010274 1.228978 -1.350740 39 1 0 -2.700459 0.008103 -2.562257 40 1 0 -5.980415 -1.215613 0.944453 41 1 0 -5.107674 -0.334435 -3.168014 42 1 0 -3.645440 1.993839 2.318757 43 1 0 3.080920 -1.154951 3.233783 44 1 0 -3.090143 4.364770 -1.060798 45 1 0 5.128708 -1.036363 2.247662 46 1 0 3.098651 -0.057606 -1.406051 47 1 0 7.280437 -0.384421 1.238748 48 1 0 5.271329 0.588673 -2.434082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541212 4.239944 6.293879 0.000000 5 N 4.970443 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333123 8.680152 3.081195 4.857636 7 N 5.886844 4.478113 6.308903 2.866077 1.348681 8 N 7.036560 4.487978 5.890033 4.818900 2.187143 9 N 9.348778 12.825670 15.730303 9.491538 11.204211 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347737 2.385729 3.818255 12 C 3.567238 2.871541 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168068 6.375926 2.801965 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753660 3.643825 18 C 2.536445 6.246554 9.936692 4.327768 5.673036 19 C 6.521845 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107708 2.351667 4.142936 4.603379 21 C 5.810718 3.370375 5.781557 4.225921 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814341 23 C 7.468289 3.589690 1.338742 4.991844 4.858804 24 C 3.983087 7.625239 11.091286 5.126796 6.668635 25 C 7.005980 4.983852 6.182749 4.081641 2.085677 26 C 4.704224 8.717192 12.396078 6.497956 7.813940 27 C 4.970673 8.035797 11.017150 4.839330 6.748375 28 C 6.078994 9.989681 13.496754 7.423086 8.851898 29 C 6.288892 9.399220 12.237387 6.018560 7.924087 30 C 6.759239 10.295635 13.424638 7.217027 8.900595 31 C 8.193569 11.693795 14.689941 8.454185 10.159437 32 H 2.793053 2.401403 6.053979 3.302403 4.046907 33 H 3.272981 3.866166 7.412156 2.532083 2.078995 34 H 3.201761 2.278625 6.433686 3.348216 2.061010 35 H 4.394180 4.992190 6.928186 2.493342 5.182821 36 H 4.823988 3.995739 5.445684 3.096337 5.134607 37 H 3.898096 4.705831 7.069243 3.826666 5.915918 38 H 5.159402 4.537555 6.335159 0.973319 2.545549 39 H 6.413111 4.488340 4.495939 2.344113 3.920995 40 H 6.937538 2.580947 2.606813 5.831341 4.982273 41 H 8.317334 5.190557 2.588443 4.773347 5.437260 42 H 5.662983 2.947745 5.835438 4.871911 2.129291 43 H 2.453563 6.799096 11.075769 6.086027 6.610884 44 H 7.964196 5.983753 6.602392 4.685632 3.126261 45 H 4.431680 8.693544 12.633896 6.992576 8.051787 46 H 4.896168 7.407462 10.088235 3.904046 6.071504 47 H 6.783163 10.854190 14.494491 8.465392 9.768445 48 H 7.114332 9.875759 12.356793 6.181917 8.235102 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911941 12.996097 0.000000 10 C 3.206489 2.970238 4.412253 10.354794 0.000000 11 C 2.485787 4.469587 5.834682 10.038854 1.555997 12 C 3.569779 2.425881 3.601389 10.417823 1.547634 13 C 4.644314 3.297049 4.152892 11.783492 1.531778 14 C 2.988667 5.398571 6.898119 10.051460 2.545149 15 C 1.294749 4.942934 6.468698 8.866098 2.533102 16 C 5.509379 4.078719 4.235928 12.894637 2.562437 17 C 5.449872 3.632751 4.539855 12.152327 2.550115 18 C 1.380113 6.082291 7.829528 6.863217 4.398396 19 C 6.835773 4.971772 4.698917 14.187456 3.855052 20 C 6.786995 4.601454 4.976312 13.505045 3.841220 21 C 6.082165 2.198692 1.321003 12.465580 3.526724 22 C 2.314747 6.482516 7.927565 7.765675 4.756225 23 C 7.360145 5.165635 5.030563 14.438599 4.321718 24 C 2.458449 6.848659 8.758800 5.388414 5.515470 25 C 6.518710 1.322225 1.354963 12.060165 4.072524 26 C 3.738027 8.048922 9.870757 4.831504 6.806509 27 C 2.836377 6.658966 8.752522 4.834542 5.568436 28 C 4.875073 8.933334 10.844043 3.508624 7.908359 29 C 4.220650 7.700063 9.833871 3.510803 6.867618 30 C 5.067735 8.777244 10.827081 2.596135 7.934676 31 C 6.472092 9.932738 12.007826 1.157675 9.263668 32 H 3.327947 4.937273 5.916316 10.937768 2.141638 33 H 3.006867 2.718383 4.206236 9.438080 2.157383 34 H 3.968789 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326828 7.091067 9.249812 2.805834 36 H 4.026967 5.484567 6.791599 11.007362 2.764861 37 H 3.217810 6.406403 7.851377 10.085429 3.493748 38 H 3.786507 2.055908 4.156780 9.704303 1.936180 39 H 5.210822 3.594016 4.926230 11.438431 2.719752 40 H 7.578243 5.772066 5.174909 15.036628 4.716180 41 H 7.525479 5.220670 5.626743 13.909464 4.717079 42 H 6.379058 3.225955 2.153001 13.021792 3.915764 43 H 3.357013 7.311795 8.652281 7.729787 5.766775 44 H 7.255088 2.101720 2.149503 12.309403 4.911044 45 H 4.091184 8.448509 10.111699 5.636386 7.096115 46 H 2.459712 5.889123 8.046482 5.656262 4.778722 47 H 5.841220 9.893380 11.741434 3.485128 8.892294 48 H 4.856236 7.842392 10.040281 3.488463 7.199246 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393137 3.862193 4.489376 17 C 3.541658 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401298 5.874585 4.267437 2.215917 19 C 4.442846 4.372987 2.449217 4.875421 5.823867 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798662 2.529243 3.432126 6.006220 5.384728 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175276 6.508504 24 C 4.935917 5.541436 7.011361 5.306236 3.583362 25 C 5.598207 3.471736 4.012756 6.513959 6.175298 26 C 6.157352 6.691152 8.309987 6.564078 4.720331 27 C 5.214329 5.781997 7.010294 5.352227 4.120679 28 C 7.350062 7.825164 9.412482 7.635532 5.970014 29 C 6.577108 7.061081 8.283009 6.617963 5.506419 30 C 7.530211 7.986259 9.400740 7.658882 6.298234 31 C 8.913864 9.322472 10.708519 8.970372 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756333 3.746038 39 H 3.721825 3.918864 2.131423 3.557606 4.902521 40 H 5.163579 5.044022 3.425809 5.672594 6.474502 41 H 5.596006 5.740926 3.423491 5.335048 6.995180 42 H 4.941357 2.862581 3.749763 6.234465 5.516275 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458221 4.454670 4.800699 7.240618 7.035142 45 H 6.334901 6.869277 8.579234 6.860164 4.840884 46 H 4.563472 5.166547 6.154560 4.605429 3.714913 47 H 8.289812 8.737316 10.402404 8.606086 6.867349 48 H 7.047255 7.494801 8.532631 6.957074 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394976 4.195767 6.844025 4.125533 4.816353 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743037 1.474997 9.247840 9.114464 25 C 4.527843 4.169421 7.365615 5.127903 4.803188 26 C 9.115109 9.104217 2.508728 10.477582 10.471186 27 C 8.082064 7.508629 2.482250 9.381057 8.882709 28 C 10.308603 10.096284 3.779179 11.663065 11.475353 29 C 9.404234 8.678856 3.761690 10.685211 10.040847 30 C 10.438481 9.906803 4.267106 11.757775 11.281193 31 C 11.791814 11.131911 5.705549 13.095937 12.495376 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121998 4.472102 3.631375 5.449171 5.724150 34 H 2.942714 4.213791 4.647525 4.232423 5.214408 35 H 4.574241 3.785097 4.058064 5.594650 4.950630 36 H 3.412981 2.945404 5.332019 4.188502 3.798597 37 H 4.592681 4.580769 4.295305 5.549308 5.534437 38 H 3.968442 2.870966 4.904326 5.021764 4.184540 39 H 3.353083 1.083707 6.545738 3.872542 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325106 4.699121 7.065766 3.989996 5.210867 43 H 7.553111 8.277425 2.212197 8.898659 9.537211 44 H 5.402696 4.690330 8.109741 5.874968 5.208098 45 H 9.240999 9.497506 2.735850 10.605858 10.838471 46 H 7.309118 6.540178 2.667728 8.563908 7.903992 47 H 11.246874 11.131130 4.656919 12.609904 12.508632 48 H 9.742290 8.761511 4.632128 10.968205 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762549 8.816469 0.000000 24 C 7.899851 2.538232 9.763689 0.000000 25 C 2.088677 7.687369 5.226502 8.133906 0.000000 26 C 8.985691 3.027860 11.067652 1.400670 9.300688 27 C 8.054663 3.765416 9.706149 1.400365 7.938790 28 C 10.055024 4.409331 12.168894 2.421337 10.166378 29 C 9.230076 4.947540 10.940318 2.420662 8.932990 30 C 10.165370 5.206675 12.111589 2.792281 9.999253 31 C 11.424102 6.621081 13.388479 4.230741 11.113305 32 H 4.774789 4.233518 4.826068 5.696568 5.926730 33 H 3.249326 3.803000 6.104449 4.653480 3.886818 34 H 2.645640 4.415172 5.193469 5.933285 4.133565 35 H 6.317832 4.859052 5.719938 4.845697 6.504870 36 H 5.992175 5.799846 4.319985 6.366724 6.458012 37 H 6.879285 4.684982 5.937878 5.333974 7.534755 38 H 3.772078 5.613347 5.072848 5.600870 3.255333 39 H 4.693303 7.213740 3.374146 7.351669 4.260217 40 H 4.572988 8.508076 2.162195 9.974885 5.821326 41 H 5.656982 9.384785 2.140186 9.782838 5.324190 42 H 1.081181 6.834393 4.883695 8.236858 3.149607 43 H 7.532319 1.079745 9.785386 2.942397 8.471182 44 H 3.132568 8.540002 5.760990 8.749215 1.080316 45 H 9.138098 2.733506 11.313527 2.160888 9.675576 46 H 7.405620 4.024596 8.792398 2.144887 7.173968 47 H 10.932648 5.075903 13.164975 3.406416 11.105783 48 H 9.555047 5.889517 11.091889 3.405840 9.031066 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808262 6.144733 8.076389 7.523518 8.388891 33 H 5.760539 4.917501 6.853089 6.159329 7.024232 34 H 6.967835 6.392527 8.195939 7.711703 8.523441 35 H 6.165445 4.640002 7.103108 5.822114 6.956032 36 H 7.644286 6.331732 8.697803 7.564931 8.663199 37 H 6.465386 5.532835 7.557292 6.772870 7.691338 38 H 6.941306 5.232807 7.797627 6.318462 7.526728 39 H 8.742538 6.938322 9.626658 8.016566 9.304290 40 H 11.146381 10.215087 12.380332 11.546071 12.563445 41 H 11.163747 9.421691 12.094710 10.501223 11.793720 42 H 9.252975 8.554428 10.402823 9.785285 10.644416 43 H 2.922137 4.302870 4.253103 5.302102 5.281338 44 H 9.922105 8.409901 10.686335 9.294071 10.398793 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348106 3.339764 0.000000 34 H 9.900886 2.572271 1.783362 0.000000 35 H 8.204476 3.061781 4.242456 4.689392 0.000000 36 H 9.946362 2.508469 4.738244 4.531342 1.778360 37 H 9.003845 2.491295 4.902255 4.834513 1.775070 38 H 8.704720 4.038027 2.551194 3.500766 3.436629 39 H 10.460692 4.280406 4.511957 4.671557 3.440652 40 H 13.928100 4.518467 6.127564 4.698527 6.484035 41 H 12.944108 5.765789 6.580099 6.222926 5.499926 42 H 11.950356 4.682620 3.642105 2.538436 6.704342 43 H 6.624271 5.171126 4.619710 5.177143 5.921570 44 H 11.423847 6.866486 4.775616 5.185165 7.119677 45 H 4.588547 6.831632 5.976326 6.978642 6.622336 46 H 4.604824 5.577363 4.406151 5.887871 3.796901 47 H 2.671639 8.955064 7.753277 9.039980 8.118705 48 H 2.672689 8.057870 6.640664 8.249673 6.050674 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792831 0.000000 39 H 3.058459 4.609624 2.411438 0.000000 40 H 5.016276 6.225303 5.995518 4.955059 0.000000 41 H 4.446380 6.218225 4.747150 2.505785 4.295408 42 H 6.217110 6.996839 4.581956 5.353544 4.200167 43 H 6.845621 5.663564 6.590815 8.268683 9.346256 44 H 7.142187 8.295280 3.774005 4.624584 6.596618 45 H 7.947813 6.665733 7.467755 9.247815 11.186737 46 H 5.509361 4.938248 4.305998 5.913612 9.449618 47 H 9.680476 8.464435 8.834274 10.687376 13.290135 48 H 7.817132 7.195394 6.406415 7.993929 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426376 7.483052 0.000000 44 H 5.531123 4.165460 9.326992 0.000000 45 H 11.601973 9.282933 2.275946 10.376303 0.000000 46 H 8.397912 7.972790 4.767865 7.614315 4.292868 47 H 13.148663 11.233758 4.712730 11.635793 2.464321 48 H 10.445789 10.201605 6.321614 9.276801 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182370574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 -0.000003054 -0.000001682 2 9 0.000000041 -0.000002325 -0.000001039 3 9 0.000000040 0.000001175 -0.000001159 4 8 0.000000036 0.000001539 0.000000536 5 7 -0.000000116 -0.000001028 0.000002353 6 7 0.000000220 -0.000000196 -0.000001172 7 7 -0.000000163 0.000000242 0.000003299 8 7 -0.000000470 -0.000001308 0.000004078 9 7 0.000000059 0.000002681 0.000001204 10 6 -0.000000155 0.000000042 -0.000000200 11 6 0.000000081 -0.000000414 -0.000001731 12 6 -0.000000183 -0.000001352 0.000000991 13 6 -0.000000036 0.000000336 -0.000000261 14 6 0.000000196 0.000001027 -0.000002770 15 6 -0.000000200 -0.000001043 -0.000001379 16 6 0.000000124 -0.000000822 -0.000001020 17 6 0.000000133 0.000001810 -0.000000066 18 6 0.000000241 -0.000001116 -0.000000775 19 6 0.000000141 -0.000000601 -0.000000983 20 6 0.000000098 0.000002141 -0.000000522 21 6 -0.000000207 -0.000001868 0.000003043 22 6 -0.000000015 -0.000002517 -0.000001330 23 6 0.000000027 0.000000878 -0.000000930 24 6 -0.000000039 -0.000000299 -0.000000536 25 6 -0.000000072 0.000000093 0.000004210 26 6 -0.000000126 -0.000001121 -0.000000576 27 6 0.000000045 0.000001221 0.000000255 28 6 0.000000159 -0.000000282 -0.000000242 29 6 0.000000006 0.000002048 0.000000470 30 6 -0.000000021 0.000001205 0.000000481 31 6 -0.000000166 0.000001889 0.000000940 32 1 0.000000112 -0.000001362 -0.000002222 33 1 -0.000000144 -0.000001316 0.000001400 34 1 -0.000000036 -0.000002438 0.000000557 35 1 0.000000162 0.000001894 -0.000002287 36 1 0.000000225 0.000001440 -0.000002993 37 1 0.000000264 0.000000632 -0.000003908 38 1 -0.000000033 0.000001431 0.000001524 39 1 -0.000000022 0.000002744 0.000000067 40 1 0.000000033 -0.000001560 -0.000001427 41 1 0.000000063 0.000003292 -0.000000379 42 1 -0.000000176 -0.000003014 0.000002394 43 1 -0.000000031 -0.000003555 -0.000001197 44 1 -0.000000304 0.000000973 0.000005136 45 1 0.000000027 -0.000002281 -0.000001003 46 1 0.000000016 0.000001870 0.000000119 47 1 -0.000000025 -0.000000943 -0.000000221 48 1 0.000000012 0.000003214 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000060 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 3.18D-11 DEPred=-2.25D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.43879145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57741 0.42259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89096 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 -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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.051770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571570 2.611213 2 9 0 -3.549523 -0.897137 1.751074 3 9 0 -6.947291 -0.978524 -1.464780 4 8 0 -0.786410 0.288445 -1.238362 5 7 0 -2.180528 2.002255 0.773493 6 7 0 1.563257 -1.046934 0.241365 7 7 0 -1.974248 2.736715 -0.338693 8 7 0 -3.798876 3.473450 0.762277 9 7 0 8.678230 0.816110 -1.719463 10 6 0 -1.504054 -0.188471 -0.127708 11 6 0 -0.870761 -1.550155 0.279577 12 6 0 -1.369837 0.828201 1.031401 13 6 0 -2.977507 -0.400396 -0.488772 14 6 0 -0.778383 -2.495457 -0.920802 15 6 0 0.492172 -1.365270 0.895440 16 6 0 -3.933657 -0.749689 0.462332 17 6 0 -3.426574 -0.254416 -1.801822 18 6 0 2.659913 -0.941221 1.072559 19 6 0 -5.271456 -0.949383 0.170832 20 6 0 -4.760806 -0.446781 -2.148059 21 6 0 -3.278481 2.444669 1.407139 22 6 0 2.403260 -1.186810 2.393778 23 6 0 -5.659417 -0.790779 -1.151152 24 6 0 3.963371 -0.574836 0.487431 25 6 0 -2.968137 3.607886 -0.299667 26 6 0 5.148916 -0.668126 1.227469 27 6 0 4.018644 -0.123144 -0.836933 28 6 0 6.363540 -0.309317 0.665085 29 6 0 5.229493 0.236600 -1.409437 30 6 0 6.405825 0.145857 -0.657931 31 6 0 7.664675 0.517216 -1.246621 32 1 0 -1.528608 -1.982815 1.041198 33 1 0 -0.322147 1.130792 1.103934 34 1 0 -1.694226 0.405375 1.982313 35 1 0 -0.109016 -2.071952 -1.670133 36 1 0 -1.764317 -2.646625 -1.366335 37 1 0 -0.385589 -3.463915 -0.603916 38 1 0 -1.010273 1.228980 -1.350739 39 1 0 -2.700460 0.008105 -2.562257 40 1 0 -5.980413 -1.215615 0.944454 41 1 0 -5.107675 -0.334434 -3.168012 42 1 0 -3.645443 1.993838 2.318754 43 1 0 3.080921 -1.154946 3.233783 44 1 0 -3.090149 4.364764 -1.060805 45 1 0 5.128710 -1.036382 2.247657 46 1 0 3.098650 -0.057590 -1.406045 47 1 0 7.280441 -0.384440 1.238742 48 1 0 5.271329 0.588688 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970443 3.352057 6.051193 2.988020 0.000000 6 N 2.561594 5.333121 8.680152 3.081196 4.857638 7 N 5.886843 4.478113 6.308901 2.866075 1.348681 8 N 7.036560 4.487976 5.890024 4.818897 2.187143 9 N 9.348778 12.825669 15.730305 9.491539 11.204213 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567237 2.871542 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168065 6.375925 2.801967 5.006602 15 C 1.746457 4.157710 7.814462 2.987081 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643822 18 C 2.536445 6.246553 9.936692 4.327768 5.673038 19 C 6.521844 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603377 21 C 5.810718 3.370374 5.781551 4.225919 1.342661 22 C 1.716613 5.994381 10.117542 5.053990 5.814342 23 C 7.468289 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625238 11.091286 5.126796 6.668637 25 C 7.005979 4.983851 6.182743 4.081637 2.085677 26 C 4.704224 8.717192 12.396079 6.497957 7.813947 27 C 4.970673 8.035795 11.017150 4.839329 6.748372 28 C 6.078994 9.989681 13.496755 7.423087 8.851905 29 C 6.288891 9.399219 12.237387 6.018559 7.924085 30 C 6.759239 10.295635 13.424639 7.217027 8.900598 31 C 8.193568 11.693794 14.689942 8.454186 10.159440 32 H 2.793053 2.401399 6.053978 3.302403 4.046906 33 H 3.272982 3.866166 7.412155 2.532081 2.078995 34 H 3.201760 2.278626 6.433687 3.348215 2.061011 35 H 4.394180 4.992188 6.928186 2.493344 5.182821 36 H 4.823988 3.995736 5.445683 3.096339 5.134606 37 H 3.898096 4.705827 7.069242 3.826668 5.915917 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344115 3.920993 40 H 6.937537 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773349 5.437257 42 H 5.662983 2.947744 5.835432 4.871909 2.129291 43 H 2.453563 6.799094 11.075769 6.086026 6.610884 44 H 7.964195 5.983752 6.602384 4.685629 3.126261 45 H 4.431680 8.693545 12.633897 6.992578 8.051797 46 H 4.896168 7.407458 10.088235 3.904043 6.071496 47 H 6.783163 10.854191 14.494492 8.465394 9.768454 48 H 7.114332 9.875757 12.356794 6.181916 8.235097 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911944 12.996103 0.000000 10 C 3.206490 2.970237 4.412250 10.354795 0.000000 11 C 2.485787 4.469586 5.834679 10.038854 1.555997 12 C 3.569781 2.425880 3.601389 10.417824 1.547634 13 C 4.644314 3.297046 4.152885 11.783493 1.531778 14 C 2.988667 5.398570 6.898115 10.051461 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078718 4.235923 12.894637 2.562437 17 C 5.449873 3.632748 4.539846 12.152329 2.550115 18 C 1.380113 6.082293 7.829531 6.863217 4.398397 19 C 6.835773 4.971772 4.698910 14.187456 3.855052 20 C 6.786995 4.601451 4.976302 13.505046 3.841220 21 C 6.082167 2.198692 1.321003 12.465584 3.526722 22 C 2.314747 6.482516 7.927567 7.765674 4.756225 23 C 7.360145 5.165633 5.030554 14.438601 4.321718 24 C 2.458449 6.848661 8.758804 5.388414 5.515470 25 C 6.518712 1.322225 1.354964 12.060170 4.072521 26 C 3.738027 8.048929 9.870767 4.831504 6.806510 27 C 2.836378 6.658963 8.752520 4.834542 5.568435 28 C 4.875073 8.933342 10.844054 3.508624 7.908361 29 C 4.220651 7.700061 9.833870 3.510803 6.867618 30 C 5.067736 8.777247 10.827086 2.596135 7.934677 31 C 6.472092 9.932741 12.007831 1.157675 9.263669 32 H 3.327947 4.937272 5.916312 10.937768 2.141638 33 H 3.006869 2.718382 4.206237 9.438081 2.157383 34 H 3.968790 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326828 7.091063 9.249813 2.805835 36 H 4.026967 5.484566 6.791594 11.007363 2.764861 37 H 3.217809 6.406402 7.851373 10.085429 3.493748 38 H 3.786508 2.055906 4.156777 9.704304 1.936180 39 H 5.210824 3.594013 4.926222 11.438434 2.719753 40 H 7.578242 5.772066 5.174903 15.036628 4.716179 41 H 7.525480 5.220667 5.626732 13.909466 4.717079 42 H 6.379059 3.225955 2.153002 13.021796 3.915762 43 H 3.357013 7.311794 8.652283 7.729786 5.766775 44 H 7.255089 2.101720 2.149503 12.309408 4.911040 45 H 4.091182 8.448519 10.111713 5.636387 7.096117 46 H 2.459714 5.889114 8.046474 5.656262 4.778720 47 H 5.841219 9.893390 11.741448 3.485128 8.892297 48 H 4.856237 7.842386 10.040276 3.488463 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862192 4.489375 17 C 3.541658 3.664612 1.395375 3.579299 4.885262 18 C 3.669506 4.401299 5.874585 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875419 5.823866 20 C 4.716280 4.820085 2.436296 4.643590 6.140055 21 C 4.798660 2.529243 3.432121 6.006217 5.384728 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175276 6.508503 24 C 4.935917 5.541437 7.011361 5.306235 3.583362 25 C 5.598205 3.471736 4.012751 6.513956 6.175297 26 C 6.157352 6.691157 8.309989 6.564074 4.720330 27 C 5.214330 5.781995 7.010294 5.352230 4.120680 28 C 7.350062 7.825169 9.412484 7.635529 5.970014 29 C 6.577109 7.061079 8.283009 6.617966 5.506420 30 C 7.530211 7.986261 9.400741 7.658882 6.298235 31 C 8.913864 9.322474 10.708520 8.970373 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159189 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721827 3.918864 2.131424 3.557608 4.902522 40 H 5.163577 5.044022 3.425809 5.672592 6.474501 41 H 5.596007 5.740926 3.423491 5.335049 6.995181 42 H 4.941355 2.862580 3.749759 6.234463 5.516275 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240615 7.035141 45 H 6.334900 6.869285 8.579236 6.860159 4.840883 46 H 4.563474 5.166541 6.154558 4.605435 3.714914 47 H 8.289811 8.737322 10.402406 8.606082 6.867349 48 H 7.047257 7.494797 8.532630 6.957079 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766025 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394972 4.195762 6.844028 4.125529 4.816347 22 C 6.639132 7.242885 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899004 7.743038 1.474997 9.247840 9.114465 25 C 4.527839 4.169413 7.365617 5.127898 4.803180 26 C 9.115109 9.104218 2.508727 10.477582 10.471187 27 C 8.082064 7.508630 2.482250 9.381056 8.882710 28 C 10.308604 10.096286 3.779179 11.663066 11.475354 29 C 9.404234 8.678857 3.761690 10.685211 10.040848 30 C 10.438481 9.906804 4.267106 11.757775 11.281194 31 C 11.791815 11.131913 5.705549 13.095937 12.495378 32 H 2.764046 3.830457 4.316203 3.979250 4.793523 33 H 4.121998 4.472101 3.631377 5.449171 5.724150 34 H 2.942714 4.213791 4.647525 4.232423 5.214409 35 H 4.574240 3.785098 4.058064 5.594649 4.950630 36 H 3.412979 2.945405 5.332019 4.188500 3.798598 37 H 4.592679 4.580770 4.295304 5.549306 5.534437 38 H 3.968443 2.870967 4.904326 5.021765 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325103 4.699116 7.065768 3.989992 5.210861 43 H 7.553111 8.277425 2.212197 8.898658 9.537211 44 H 5.402692 4.690321 8.109743 5.874963 5.208089 45 H 9.241000 9.497507 2.735849 10.605858 10.838472 46 H 7.309116 6.540178 2.667728 8.563907 7.903992 47 H 11.246875 11.131132 4.656919 12.609904 12.508634 48 H 9.742289 8.761511 4.632128 10.968204 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762544 8.816469 0.000000 24 C 7.899854 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226496 8.133910 0.000000 26 C 8.985699 3.027860 11.067652 1.400670 9.300697 27 C 8.054661 3.765415 9.706149 1.400365 7.938788 28 C 10.055032 4.409331 12.168895 2.421337 10.166387 29 C 9.230075 4.947539 10.940318 2.420662 8.932989 30 C 10.165374 5.206675 12.111590 2.792281 9.999258 31 C 11.424106 6.621081 13.388480 4.230741 11.113310 32 H 4.774786 4.233519 4.826068 5.696569 5.926727 33 H 3.249326 3.803001 6.104449 4.653483 3.886818 34 H 2.645640 4.415171 5.193469 5.933286 4.133565 35 H 6.317830 4.859052 5.719938 4.845697 6.504868 36 H 5.992172 5.799846 4.319985 6.366724 6.458008 37 H 6.879283 4.684982 5.937877 5.333973 7.534752 38 H 3.772076 5.613346 5.072849 5.600871 3.255331 39 H 4.693299 7.213741 3.374146 7.351670 4.260209 40 H 4.572985 8.508075 2.162195 9.974884 5.821323 41 H 5.656975 9.384786 2.140186 9.782839 5.324182 42 H 1.081181 6.834394 4.883690 8.236861 3.149607 43 H 7.532320 1.079745 9.785386 2.942396 8.471182 44 H 3.132568 8.540003 5.760983 8.749219 1.080316 45 H 9.138110 2.733507 11.313527 2.160887 9.675589 46 H 7.405613 4.024595 8.792398 2.144887 7.173959 47 H 10.932659 5.075904 13.164976 3.406416 11.105796 48 H 9.555043 5.889516 11.091890 3.405840 9.031060 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438460 32 H 6.808261 6.144734 8.076389 7.523519 8.388892 33 H 5.760546 4.917498 6.853095 6.159327 7.024234 34 H 6.967839 6.392524 8.195942 7.711701 8.523441 35 H 6.165442 4.640006 7.103106 5.822118 6.956032 36 H 7.644284 6.331735 8.697801 7.564934 8.663199 37 H 6.465381 5.532840 7.557288 6.772874 7.691337 38 H 6.941309 5.232805 7.797630 6.318460 7.526729 39 H 8.742540 6.938323 9.626660 8.016567 9.304292 40 H 11.146381 10.215086 12.380332 11.546070 12.563445 41 H 11.163748 9.421692 12.094712 10.501224 11.793722 42 H 9.252983 8.554426 10.402831 9.785284 10.644420 43 H 2.922138 4.302868 4.253104 5.302100 5.281337 44 H 9.922116 8.409898 10.686346 9.294069 10.398799 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348108 3.339765 0.000000 34 H 9.900886 2.572271 1.783362 0.000000 35 H 8.204476 3.061781 4.242457 4.689393 0.000000 36 H 9.946363 2.508469 4.738245 4.531342 1.778360 37 H 9.003845 2.491295 4.902255 4.834513 1.775070 38 H 8.704721 4.038027 2.551192 3.500765 3.436630 39 H 10.460694 4.280407 4.511957 4.671557 3.440655 40 H 13.928100 4.518465 6.127564 4.698528 6.484033 41 H 12.944110 5.765790 6.580098 6.222926 5.499927 42 H 11.950359 4.682617 3.642106 2.538436 6.704341 43 H 6.624270 5.171127 4.619710 5.177142 5.921571 44 H 11.423852 6.866483 4.775616 5.185165 7.119674 45 H 4.588547 6.831630 5.976335 6.978648 6.622331 46 H 4.604824 5.577365 4.406143 5.887866 3.796909 47 H 2.671638 8.955063 7.753285 9.039985 8.118702 48 H 2.672689 8.057871 6.640659 8.249669 6.050680 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058462 4.609626 2.411440 0.000000 40 H 5.016274 6.225300 5.995520 4.955059 0.000000 41 H 4.446382 6.218227 4.747152 2.505785 4.295408 42 H 6.217106 6.996836 4.581955 5.353540 4.200163 43 H 6.845621 5.663565 6.590813 8.268684 9.346255 44 H 7.142182 8.295277 3.774002 4.624575 6.596615 45 H 7.947808 6.665724 7.467760 9.247817 11.186737 46 H 5.509368 4.938257 4.305992 5.913613 9.449617 47 H 9.680473 8.464429 8.834278 10.687378 13.290136 48 H 7.817138 7.195401 6.406411 7.993930 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137066 0.000000 43 H 10.426377 7.483053 0.000000 44 H 5.531112 4.165460 9.326993 0.000000 45 H 11.601973 9.282944 2.275950 10.376317 0.000000 46 H 8.397913 7.972783 4.767863 7.614305 4.292868 47 H 13.148665 11.233769 4.712731 11.635806 2.464321 48 H 10.445790 10.201600 6.321612 9.276796 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184565437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000160 -0.000003005 -0.000001681 2 9 -0.000000025 -0.000002299 -0.000001019 3 9 -0.000000009 0.000001166 -0.000001180 4 8 -0.000000026 0.000001381 0.000000448 5 7 -0.000000103 -0.000000990 0.000002411 6 7 0.000000320 -0.000000100 -0.000001183 7 7 -0.000000376 0.000000147 0.000003475 8 7 -0.000000341 -0.000001027 0.000004147 9 7 0.000000061 0.000002655 0.000001192 10 6 -0.000000142 0.000000019 -0.000000122 11 6 0.000000026 -0.000000398 -0.000001767 12 6 -0.000000142 -0.000001268 0.000001094 13 6 -0.000000109 0.000000253 -0.000000440 14 6 0.000000176 0.000001013 -0.000002788 15 6 -0.000000234 -0.000001131 -0.000001318 16 6 0.000000222 -0.000000802 -0.000001045 17 6 0.000000229 0.000001803 0.000000049 18 6 0.000000265 -0.000001070 -0.000000683 19 6 0.000000150 -0.000000602 -0.000000943 20 6 0.000000137 0.000002152 -0.000000570 21 6 -0.000000094 -0.000002127 0.000002870 22 6 0.000000006 -0.000002596 -0.000001415 23 6 0.000000040 0.000000890 -0.000000879 24 6 -0.000000078 -0.000000291 -0.000000551 25 6 -0.000000141 0.000000151 0.000004096 26 6 -0.000000177 -0.000001060 -0.000000595 27 6 0.000000041 0.000001156 0.000000252 28 6 0.000000077 -0.000000297 -0.000000062 29 6 -0.000000106 0.000001979 0.000000438 30 6 -0.000000007 0.000001213 0.000000430 31 6 -0.000000070 0.000001966 0.000000906 32 1 0.000000166 -0.000001344 -0.000002236 33 1 -0.000000133 -0.000001352 0.000001443 34 1 -0.000000041 -0.000002424 0.000000533 35 1 0.000000183 0.000001916 -0.000002305 36 1 0.000000239 0.000001450 -0.000002983 37 1 0.000000269 0.000000631 -0.000003913 38 1 -0.000000049 0.000001422 0.000001506 39 1 0.000000001 0.000002753 0.000000067 40 1 0.000000024 -0.000001558 -0.000001414 41 1 0.000000049 0.000003288 -0.000000400 42 1 -0.000000200 -0.000002988 0.000002388 43 1 -0.000000047 -0.000003570 -0.000001225 44 1 -0.000000317 0.000001021 0.000005149 45 1 0.000000044 -0.000002234 -0.000000986 46 1 0.000000054 0.000001827 0.000000097 47 1 0.000000005 -0.000000899 -0.000000188 48 1 0.000000026 0.000003180 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000071 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.55D-11 DEPred=-8.05D-12 R= 3.16D+00 Trust test= 3.16D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.61906198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52888 0.47112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.658897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571572 2.611212 2 9 0 -3.549525 -0.897134 1.751074 3 9 0 -6.947291 -0.978526 -1.464781 4 8 0 -0.786411 0.288444 -1.238362 5 7 0 -2.180526 2.002255 0.773494 6 7 0 1.563257 -1.046935 0.241365 7 7 0 -1.974244 2.736716 -0.338691 8 7 0 -3.798871 3.473455 0.762281 9 7 0 8.678228 0.816113 -1.719463 10 6 0 -1.504055 -0.188472 -0.127709 11 6 0 -0.870761 -1.550156 0.279576 12 6 0 -1.369837 0.828200 1.031401 13 6 0 -2.977508 -0.400397 -0.488773 14 6 0 -0.778383 -2.495457 -0.920804 15 6 0 0.492171 -1.365272 0.895439 16 6 0 -3.933658 -0.749688 0.462332 17 6 0 -3.426574 -0.254419 -1.801823 18 6 0 2.659912 -0.941222 1.072559 19 6 0 -5.271457 -0.949382 0.170831 20 6 0 -4.760805 -0.446784 -2.148060 21 6 0 -3.278478 2.444670 1.407141 22 6 0 2.403259 -1.186812 2.393778 23 6 0 -5.659417 -0.790780 -1.151153 24 6 0 3.963370 -0.574835 0.487431 25 6 0 -2.968131 3.607889 -0.299663 26 6 0 5.148914 -0.668121 1.227471 27 6 0 4.018644 -0.123148 -0.836935 28 6 0 6.363539 -0.309312 0.665086 29 6 0 5.229492 0.236597 -1.409439 30 6 0 6.405823 0.145858 -0.657931 31 6 0 7.664674 0.517218 -1.246622 32 1 0 -1.528608 -1.982816 1.041196 33 1 0 -0.322146 1.130789 1.103934 34 1 0 -1.694226 0.405373 1.982313 35 1 0 -0.109016 -2.071952 -1.670135 36 1 0 -1.764318 -2.646626 -1.366337 37 1 0 -0.385589 -3.463916 -0.603918 38 1 0 -1.010273 1.228979 -1.350740 39 1 0 -2.700459 0.008101 -2.562258 40 1 0 -5.980415 -1.215612 0.944454 41 1 0 -5.107674 -0.334439 -3.168014 42 1 0 -3.645441 1.993838 2.318755 43 1 0 3.080920 -1.154948 3.233783 44 1 0 -3.090142 4.364770 -1.060799 45 1 0 5.128709 -1.036373 2.247659 46 1 0 3.098650 -0.057598 -1.406048 47 1 0 7.280438 -0.384430 1.238745 48 1 0 5.271328 0.588682 -2.434079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970443 3.352055 6.051196 2.988021 0.000000 6 N 2.561594 5.333123 8.680152 3.081196 4.857636 7 N 5.886842 4.478112 6.308906 2.866076 1.348681 8 N 7.036559 4.487976 5.890033 4.818898 2.187143 9 N 9.348778 12.825669 15.730304 9.491538 11.204210 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567237 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955744 4.168068 6.375925 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987082 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246554 9.936692 4.327768 5.673036 19 C 6.521845 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107707 2.351667 4.142936 4.603380 21 C 5.810718 3.370372 5.781557 4.225919 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814340 23 C 7.468288 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625238 11.091286 5.126796 6.668634 25 C 7.005979 4.983851 6.182752 4.081639 2.085677 26 C 4.704224 8.717193 12.396078 6.497956 7.813942 27 C 4.970673 8.035796 11.017150 4.839329 6.748372 28 C 6.078994 9.989681 13.496754 7.423086 8.851900 29 C 6.288891 9.399219 12.237387 6.018559 7.924084 30 C 6.759239 10.295635 13.424638 7.217026 8.900595 31 C 8.193568 11.693794 14.689941 8.454185 10.159437 32 H 2.793053 2.401403 6.053978 3.302403 4.046907 33 H 3.272981 3.866165 7.412156 2.532082 2.078995 34 H 3.201760 2.278625 6.433687 3.348215 2.061010 35 H 4.394180 4.992190 6.928185 2.493344 5.182821 36 H 4.823988 3.995739 5.445683 3.096339 5.134607 37 H 3.898096 4.705831 7.069242 3.826667 5.915918 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413110 4.488339 4.495939 2.344114 3.920997 40 H 6.937538 2.580947 2.606813 5.831342 4.982274 41 H 8.317333 5.190557 2.588443 4.773348 5.437262 42 H 5.662982 2.947742 5.835436 4.871910 2.129291 43 H 2.453563 6.799095 11.075768 6.086026 6.610883 44 H 7.964195 5.983752 6.602394 4.685631 3.126261 45 H 4.431680 8.693545 12.633896 6.992577 8.051791 46 H 4.896168 7.407460 10.088235 3.904044 6.071498 47 H 6.783163 10.854190 14.494492 8.465393 9.768448 48 H 7.114332 9.875758 12.356793 6.181916 8.235098 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911940 12.996097 0.000000 10 C 3.206490 2.970238 4.412252 10.354794 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569780 2.425880 3.601389 10.417822 1.547634 13 C 4.644314 3.297050 4.152890 11.783492 1.531777 14 C 2.988667 5.398572 6.898118 10.051460 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078719 4.235926 12.894636 2.562437 17 C 5.449872 3.632754 4.539854 12.152327 2.550115 18 C 1.380113 6.082291 7.829529 6.863217 4.398397 19 C 6.835774 4.971774 4.698915 14.187456 3.855052 20 C 6.786995 4.601458 4.976312 13.505045 3.841220 21 C 6.082166 2.198692 1.321003 12.465580 3.526723 22 C 2.314746 6.482514 7.927564 7.765675 4.756225 23 C 7.360145 5.165638 5.030562 14.438600 4.321718 24 C 2.458449 6.848658 8.758800 5.388414 5.515470 25 C 6.518710 1.322225 1.354964 12.060164 4.072523 26 C 3.738027 8.048923 9.870760 4.831504 6.806509 27 C 2.836377 6.658962 8.752519 4.834542 5.568435 28 C 4.875073 8.933335 10.844046 3.508624 7.908360 29 C 4.220650 7.700059 9.833868 3.510803 6.867617 30 C 5.067735 8.777243 10.827081 2.596135 7.934676 31 C 6.472091 9.932736 12.007826 1.157675 9.263668 32 H 3.327948 4.937273 5.916314 10.937768 2.141638 33 H 3.006867 2.718381 4.206236 9.438079 2.157383 34 H 3.968789 3.301610 3.915499 11.020874 2.200229 35 H 2.738793 5.326829 7.091066 9.249812 2.805835 36 H 4.026968 5.484569 6.791598 11.007362 2.764861 37 H 3.217810 6.406403 7.851376 10.085429 3.493748 38 H 3.786507 2.055907 4.156778 9.704302 1.936180 39 H 5.210823 3.594020 4.926230 11.438432 2.719753 40 H 7.578243 5.772067 5.174907 15.036628 4.716179 41 H 7.525479 5.220675 5.626743 13.909464 4.717079 42 H 6.379058 3.225955 2.153002 13.021792 3.915762 43 H 3.357013 7.311792 8.652280 7.729786 5.766775 44 H 7.255088 2.101720 2.149503 12.309401 4.911043 45 H 4.091183 8.448512 10.111705 5.636387 7.096116 46 H 2.459713 5.889117 8.046476 5.656262 4.778720 47 H 5.841219 9.893382 11.741439 3.485128 8.892295 48 H 4.856236 7.842386 10.040276 3.488463 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669507 4.401298 5.874585 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875421 5.823867 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798661 2.529242 3.432124 6.006219 5.384728 22 C 3.914215 4.489164 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789943 5.175276 6.508503 24 C 4.935917 5.541436 7.011361 5.306236 3.583362 25 C 5.598206 3.471736 4.012756 6.513959 6.175297 26 C 6.157352 6.691153 8.309988 6.564076 4.720331 27 C 5.214329 5.781995 7.010294 5.352228 4.120679 28 C 7.350062 7.825166 9.412483 7.635531 5.970014 29 C 6.577108 7.061079 8.283008 6.617964 5.506419 30 C 7.530210 7.986259 9.400740 7.658882 6.298234 31 C 8.913864 9.322472 10.708519 8.970372 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756334 3.746037 39 H 3.721825 3.918865 2.131423 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941356 2.862580 3.749761 6.234464 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458220 4.454669 4.800699 7.240618 7.035141 45 H 6.334901 6.869280 8.579235 6.860162 4.840884 46 H 4.563472 5.166543 6.154559 4.605432 3.714914 47 H 8.289812 8.737318 10.402405 8.606084 6.867349 48 H 7.047255 7.494798 8.532630 6.957077 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394974 4.195767 6.844026 4.125532 4.816353 22 C 6.639132 7.242884 1.368139 7.993692 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743037 1.474997 9.247840 9.114464 25 C 4.527842 4.169422 7.365615 5.127903 4.803190 26 C 9.115109 9.104217 2.508727 10.477582 10.471186 27 C 8.082064 7.508629 2.482249 9.381056 8.882709 28 C 10.308603 10.096284 3.779179 11.663065 11.475353 29 C 9.404233 8.678856 3.761690 10.685210 10.040847 30 C 10.438480 9.906803 4.267106 11.757775 11.281193 31 C 11.791814 11.131911 5.705548 13.095937 12.495376 32 H 2.764047 3.830456 4.316203 3.979251 4.793522 33 H 4.121998 4.472102 3.631375 5.449171 5.724151 34 H 2.942714 4.213791 4.647525 4.232423 5.214409 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412981 2.945403 5.332019 4.188502 3.798596 37 H 4.592681 4.580768 4.295304 5.549308 5.534435 38 H 3.968442 2.870968 4.904325 5.021765 4.184543 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325103 4.699120 7.065767 3.989993 5.210865 43 H 7.553111 8.277424 2.212197 8.898658 9.537211 44 H 5.402696 4.690332 8.109740 5.874969 5.208101 45 H 9.241000 9.497506 2.735849 10.605858 10.838471 46 H 7.309117 6.540177 2.667728 8.563907 7.903992 47 H 11.246875 11.131130 4.656919 12.609904 12.508632 48 H 9.742289 8.761510 4.632127 10.968204 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762549 8.816468 0.000000 24 C 7.899851 2.538232 9.763689 0.000000 25 C 2.088677 7.687367 5.226504 8.133905 0.000000 26 C 8.985694 3.027860 11.067652 1.400670 9.300690 27 C 8.054660 3.765415 9.706149 1.400365 7.938787 28 C 10.055026 4.409331 12.168895 2.421337 10.166379 29 C 9.230074 4.947539 10.940318 2.420662 8.932986 30 C 10.165370 5.206675 12.111589 2.792281 9.999252 31 C 11.424101 6.621081 13.388479 4.230741 11.113304 32 H 4.774788 4.233518 4.826067 5.696568 5.926729 33 H 3.249326 3.802999 6.104450 4.653480 3.886817 34 H 2.645640 4.415171 5.193470 5.933285 4.133565 35 H 6.317831 4.859052 5.719938 4.845697 6.504870 36 H 5.992174 5.799846 4.319984 6.366724 6.458012 37 H 6.879284 4.684982 5.937877 5.333974 7.534755 38 H 3.772077 5.613346 5.072850 5.600870 3.255332 39 H 4.693304 7.213740 3.374146 7.351669 4.260218 40 H 4.572987 8.508076 2.162195 9.974884 5.821327 41 H 5.656982 9.384785 2.140186 9.782838 5.324193 42 H 1.081181 6.834393 4.883693 8.236858 3.149607 43 H 7.532318 1.079745 9.785385 2.942397 8.471180 44 H 3.132568 8.540001 5.760993 8.749214 1.080316 45 H 9.138103 2.733507 11.313527 2.160887 9.675580 46 H 7.405615 4.024595 8.792398 2.144887 7.173961 47 H 10.932652 5.075904 13.164976 3.406416 11.105787 48 H 9.555043 5.889516 11.091889 3.405840 9.031060 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144733 8.076389 7.523518 8.388891 33 H 5.760541 4.917498 6.853091 6.159327 7.024232 34 H 6.967836 6.392524 8.195940 7.711701 8.523440 35 H 6.165444 4.640004 7.103107 5.822116 6.956032 36 H 7.644285 6.331733 8.697802 7.564933 8.663199 37 H 6.465383 5.532838 7.557290 6.772872 7.691337 38 H 6.941307 5.232805 7.797627 6.318460 7.526727 39 H 8.742539 6.938322 9.626659 8.016566 9.304290 40 H 11.146381 10.215087 12.380332 11.546070 12.563444 41 H 11.163747 9.421691 12.094710 10.501223 11.793720 42 H 9.252978 8.554426 10.402826 9.785283 10.644417 43 H 2.922138 4.302869 4.253104 5.302100 5.281337 44 H 9.922107 8.409897 10.686337 9.294066 10.398792 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348106 3.339764 0.000000 34 H 9.900885 2.572271 1.783362 0.000000 35 H 8.204476 3.061781 4.242456 4.689392 0.000000 36 H 9.946362 2.508469 4.738244 4.531342 1.778360 37 H 9.003845 2.491295 4.902254 4.834513 1.775070 38 H 8.704720 4.038027 2.551193 3.500765 3.436630 39 H 10.460692 4.280405 4.511958 4.671558 3.440651 40 H 13.928099 4.518467 6.127564 4.698528 6.484035 41 H 12.944108 5.765788 6.580100 6.222927 5.499925 42 H 11.950356 4.682619 3.642106 2.538436 6.704341 43 H 6.624271 5.171127 4.619709 5.177141 5.921571 44 H 11.423845 6.866486 4.775615 5.185165 7.119676 45 H 4.588547 6.831631 5.976330 6.978644 6.622333 46 H 4.604824 5.577364 4.406145 5.887867 3.796905 47 H 2.671639 8.955064 7.753280 9.039982 8.118704 48 H 2.672689 8.057870 6.640660 8.249670 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058457 4.609622 2.411441 0.000000 40 H 5.016276 6.225303 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747153 2.505785 4.295408 42 H 6.217108 6.996837 4.581955 5.353544 4.200164 43 H 6.845621 5.663564 6.590813 8.268683 9.346255 44 H 7.142187 8.295280 3.774004 4.624586 6.596619 45 H 7.947811 6.665729 7.467757 9.247816 11.186738 46 H 5.509364 4.938252 4.305994 5.913612 9.449617 47 H 9.680475 8.464432 8.834275 10.687377 13.290135 48 H 7.817135 7.195398 6.406412 7.993929 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426376 7.483052 0.000000 44 H 5.531126 4.165461 9.326989 0.000000 45 H 11.601973 9.282938 2.275948 10.376307 0.000000 46 H 8.397912 7.972785 4.767863 7.614307 4.292868 47 H 13.148664 11.233763 4.712731 11.635796 2.464321 48 H 10.445789 10.201601 6.321613 9.276795 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183337396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000083 -0.000003021 -0.000001686 2 9 0.000000050 -0.000002333 -0.000000966 3 9 0.000000156 0.000001192 -0.000001127 4 8 0.000000020 0.000001346 0.000000452 5 7 -0.000000101 -0.000001044 0.000002488 6 7 -0.000000038 -0.000000222 -0.000001122 7 7 -0.000000188 0.000000299 0.000003196 8 7 -0.000000264 -0.000001291 0.000004072 9 7 -0.000000034 0.000002632 0.000001248 10 6 0.000000031 0.000000033 -0.000000157 11 6 0.000000153 -0.000000435 -0.000001700 12 6 -0.000000109 -0.000001371 0.000001061 13 6 0.000000143 0.000000354 -0.000000350 14 6 0.000000215 0.000001022 -0.000002783 15 6 0.000000115 -0.000000984 -0.000001474 16 6 -0.000000069 -0.000000889 -0.000000784 17 6 -0.000000017 0.000001833 -0.000000322 18 6 -0.000000003 -0.000001107 -0.000000975 19 6 0.000000052 -0.000000610 -0.000001100 20 6 0.000000030 0.000002129 -0.000000453 21 6 -0.000000356 -0.000001828 0.000002954 22 6 -0.000000022 -0.000002612 -0.000001131 23 6 0.000000057 0.000000895 -0.000000958 24 6 0.000000044 -0.000000299 -0.000000473 25 6 -0.000000270 0.000000117 0.000004255 26 6 0.000000079 -0.000001104 -0.000000528 27 6 0.000000034 0.000001294 0.000000022 28 6 0.000000067 -0.000000288 -0.000000283 29 6 0.000000134 0.000002043 0.000000542 30 6 0.000000040 0.000001222 0.000000422 31 6 -0.000000186 0.000001921 0.000000948 32 1 0.000000089 -0.000001349 -0.000002213 33 1 -0.000000100 -0.000001337 0.000001410 34 1 -0.000000067 -0.000002447 0.000000587 35 1 0.000000167 0.000001910 -0.000002284 36 1 0.000000194 0.000001439 -0.000003002 37 1 0.000000252 0.000000662 -0.000003914 38 1 -0.000000087 0.000001480 0.000001540 39 1 0.000000046 0.000002779 0.000000068 40 1 0.000000068 -0.000001559 -0.000001427 41 1 0.000000089 0.000003297 -0.000000340 42 1 -0.000000175 -0.000003005 0.000002380 43 1 0.000000034 -0.000003557 -0.000001124 44 1 -0.000000299 0.000000965 0.000005143 45 1 0.000000012 -0.000002283 -0.000000990 46 1 -0.000000012 0.000001858 0.000000124 47 1 -0.000000041 -0.000000948 -0.000000205 48 1 -0.000000017 0.000003202 0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005143 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000046 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 7.73D-12 DEPred=-4.66D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.57994468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51188 0.48812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 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0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 -3.12370 D61 1.05926 -0.00000 -0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 -0.00000 0.00000 0.00000 -1.03531 D63 1.86273 0.00000 -0.00000 -0.00000 -0.00000 1.86273 D64 -1.27691 0.00000 -0.00000 -0.00000 -0.00000 -1.27691 D65 -2.26088 0.00000 -0.00000 -0.00000 -0.00000 -2.26088 D66 0.88267 -0.00000 -0.00000 -0.00000 -0.00000 0.88267 D67 -0.17236 0.00000 -0.00000 -0.00000 -0.00000 -0.17236 D68 2.97118 -0.00000 -0.00000 -0.00000 -0.00000 2.97118 D69 0.00876 -0.00000 -0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 -0.00000 -0.00000 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3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02369 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.734228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571571 2.611213 2 9 0 -3.549524 -0.897135 1.751074 3 9 0 -6.947291 -0.978525 -1.464781 4 8 0 -0.786411 0.288444 -1.238362 5 7 0 -2.180526 2.002255 0.773493 6 7 0 1.563257 -1.046935 0.241365 7 7 0 -1.974246 2.736716 -0.338692 8 7 0 -3.798873 3.473453 0.762280 9 7 0 8.678229 0.816112 -1.719463 10 6 0 -1.504055 -0.188471 -0.127708 11 6 0 -0.870761 -1.550156 0.279576 12 6 0 -1.369837 0.828201 1.031401 13 6 0 -2.977507 -0.400396 -0.488772 14 6 0 -0.778383 -2.495457 -0.920803 15 6 0 0.492171 -1.365271 0.895439 16 6 0 -3.933658 -0.749688 0.462332 17 6 0 -3.426574 -0.254418 -1.801822 18 6 0 2.659912 -0.941221 1.072559 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760806 -0.446783 -2.148060 21 6 0 -3.278479 2.444670 1.407140 22 6 0 2.403259 -1.186811 2.393778 23 6 0 -5.659417 -0.790779 -1.151152 24 6 0 3.963370 -0.574835 0.487431 25 6 0 -2.968134 3.607888 -0.299664 26 6 0 5.148915 -0.668123 1.227470 27 6 0 4.018644 -0.123147 -0.836934 28 6 0 6.363539 -0.309314 0.665086 29 6 0 5.229492 0.236598 -1.409438 30 6 0 6.405824 0.145858 -0.657931 31 6 0 7.664674 0.517217 -1.246621 32 1 0 -1.528608 -1.982816 1.041197 33 1 0 -0.322146 1.130790 1.103934 34 1 0 -1.694225 0.405374 1.982313 35 1 0 -0.109016 -2.071952 -1.670134 36 1 0 -1.764317 -2.646625 -1.366336 37 1 0 -0.385589 -3.463916 -0.603917 38 1 0 -1.010273 1.228979 -1.350740 39 1 0 -2.700460 0.008103 -2.562257 40 1 0 -5.980414 -1.215613 0.944454 41 1 0 -5.107675 -0.334437 -3.168013 42 1 0 -3.645442 1.993838 2.318755 43 1 0 3.080920 -1.154947 3.233783 44 1 0 -3.090145 4.364768 -1.060801 45 1 0 5.128709 -1.036377 2.247658 46 1 0 3.098650 -0.057594 -1.406047 47 1 0 7.280439 -0.384435 1.238744 48 1 0 5.271328 0.588684 -2.434078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541212 4.239943 6.293879 0.000000 5 N 4.970443 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333122 8.680152 3.081196 4.857637 7 N 5.886843 4.478113 6.308904 2.866076 1.348681 8 N 7.036560 4.487976 5.890029 4.818898 2.187143 9 N 9.348777 12.825669 15.730304 9.491539 11.204211 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567237 2.871541 6.372062 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168067 6.375926 2.801966 5.006602 15 C 1.746457 4.157711 7.814462 2.987081 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277726 17 C 6.213512 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936692 4.327768 5.673036 19 C 6.521844 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107707 2.351667 4.142936 4.603379 21 C 5.810718 3.370373 5.781554 4.225919 1.342661 22 C 1.716613 5.994381 10.117542 5.053990 5.814340 23 C 7.468288 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625238 11.091286 5.126796 6.668635 25 C 7.005979 4.983851 6.182748 4.081639 2.085677 26 C 4.704224 8.717192 12.396078 6.497957 7.813944 27 C 4.970673 8.035796 11.017150 4.839329 6.748372 28 C 6.078994 9.989681 13.496754 7.423087 8.851902 29 C 6.288891 9.399219 12.237387 6.018559 7.924084 30 C 6.759239 10.295635 13.424639 7.217027 8.900596 31 C 8.193568 11.693794 14.689941 8.454185 10.159438 32 H 2.793053 2.401402 6.053978 3.302403 4.046907 33 H 3.272981 3.866166 7.412156 2.532082 2.078995 34 H 3.201760 2.278626 6.433687 3.348215 2.061010 35 H 4.394180 4.992189 6.928186 2.493343 5.182821 36 H 4.823988 3.995738 5.445683 3.096338 5.134607 37 H 3.898096 4.705829 7.069243 3.826667 5.915918 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344114 3.920995 40 H 6.937537 2.580948 2.606813 5.831342 4.982274 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662982 2.947742 5.835434 4.871910 2.129291 43 H 2.453563 6.799094 11.075768 6.086026 6.610883 44 H 7.964195 5.983752 6.602390 4.685631 3.126261 45 H 4.431680 8.693545 12.633896 6.992577 8.051793 46 H 4.896168 7.407459 10.088235 3.904044 6.071497 47 H 6.783163 10.854190 14.494492 8.465394 9.768450 48 H 7.114332 9.875757 12.356793 6.181916 8.235097 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911941 12.996099 0.000000 10 C 3.206490 2.970238 4.412251 10.354795 0.000000 11 C 2.485787 4.469586 5.834680 10.038854 1.555997 12 C 3.569780 2.425880 3.601389 10.417823 1.547634 13 C 4.644314 3.297049 4.152889 11.783492 1.531777 14 C 2.988667 5.398571 6.898117 10.051460 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078719 4.235925 12.894636 2.562437 17 C 5.449873 3.632752 4.539851 12.152328 2.550115 18 C 1.380113 6.082291 7.829529 6.863217 4.398397 19 C 6.835773 4.971773 4.698913 14.187456 3.855052 20 C 6.786995 4.601455 4.976308 13.505045 3.841220 21 C 6.082166 2.198692 1.321003 12.465581 3.526723 22 C 2.314746 6.482515 7.927565 7.765674 4.756225 23 C 7.360145 5.165637 5.030559 14.438600 4.321718 24 C 2.458449 6.848659 8.758801 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060166 4.072523 26 C 3.738027 8.048926 9.870763 4.831504 6.806510 27 C 2.836378 6.658963 8.752519 4.834542 5.568435 28 C 4.875073 8.933338 10.844049 3.508624 7.908360 29 C 4.220650 7.700060 9.833868 3.510803 6.867618 30 C 5.067735 8.777245 10.827083 2.596135 7.934677 31 C 6.472091 9.932738 12.007828 1.157675 9.263668 32 H 3.327948 4.937273 5.916314 10.937768 2.141638 33 H 3.006868 2.718382 4.206237 9.438079 2.157383 34 H 3.968790 3.301610 3.915499 11.020874 2.200229 35 H 2.738793 5.326829 7.091065 9.249812 2.805835 36 H 4.026967 5.484568 6.791596 11.007362 2.764861 37 H 3.217810 6.406403 7.851375 10.085429 3.493748 38 H 3.786508 2.055907 4.156778 9.704303 1.936180 39 H 5.210823 3.594017 4.926227 11.438432 2.719753 40 H 7.578243 5.772067 5.174906 15.036628 4.716179 41 H 7.525479 5.220672 5.626739 13.909464 4.717079 42 H 6.379059 3.225955 2.153002 13.021793 3.915762 43 H 3.357013 7.311793 8.652281 7.729786 5.766775 44 H 7.255089 2.101720 2.149503 12.309404 4.911042 45 H 4.091183 8.448515 10.111708 5.636387 7.096117 46 H 2.459713 5.889115 8.046475 5.656262 4.778720 47 H 5.841219 9.893385 11.741443 3.485127 8.892296 48 H 4.856237 7.842386 10.040276 3.488463 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669507 4.401298 5.874585 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798660 2.529242 3.432123 6.006218 5.384728 22 C 3.914215 4.489164 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175276 6.508503 24 C 4.935917 5.541436 7.011361 5.306235 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175297 26 C 6.157352 6.691155 8.309988 6.564075 4.720330 27 C 5.214329 5.781995 7.010294 5.352229 4.120680 28 C 7.350062 7.825167 9.412483 7.635530 5.970014 29 C 6.577108 7.061079 8.283008 6.617964 5.506420 30 C 7.530211 7.986259 9.400740 7.658882 6.298234 31 C 8.913864 9.322472 10.708519 8.970372 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746037 39 H 3.721825 3.918864 2.131423 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596006 5.740927 3.423491 5.335047 6.995180 42 H 4.941355 2.862580 3.749760 6.234463 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035141 45 H 6.334900 6.869282 8.579235 6.860160 4.840884 46 H 4.563473 5.166542 6.154558 4.605433 3.714914 47 H 8.289811 8.737319 10.402405 8.606083 6.867349 48 H 7.047256 7.494797 8.532630 6.957078 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394973 4.195765 6.844026 4.125531 4.816351 22 C 6.639132 7.242884 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743037 1.474997 9.247840 9.114464 25 C 4.527842 4.169419 7.365616 5.127902 4.803186 26 C 9.115109 9.104217 2.508727 10.477582 10.471187 27 C 8.082064 7.508629 2.482249 9.381056 8.882709 28 C 10.308604 10.096285 3.779179 11.663065 11.475353 29 C 9.404233 8.678856 3.761690 10.685210 10.040848 30 C 10.438480 9.906803 4.267106 11.757775 11.281193 31 C 11.791814 11.131911 5.705548 13.095937 12.495376 32 H 2.764046 3.830456 4.316203 3.979250 4.793522 33 H 4.121998 4.472101 3.631375 5.449171 5.724150 34 H 2.942715 4.213791 4.647525 4.232424 5.214409 35 H 4.574241 3.785098 4.058064 5.594650 4.950630 36 H 3.412980 2.945404 5.332019 4.188501 3.798597 37 H 4.592680 4.580769 4.295304 5.549307 5.534436 38 H 3.968442 2.870967 4.904326 5.021765 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325103 4.699118 7.065767 3.989993 5.210863 43 H 7.553110 8.277424 2.212197 8.898658 9.537211 44 H 5.402695 4.690328 8.109741 5.874967 5.208096 45 H 9.241000 9.497506 2.735849 10.605858 10.838471 46 H 7.309116 6.540177 2.667728 8.563907 7.903992 47 H 11.246875 11.131131 4.656919 12.609904 12.508633 48 H 9.742289 8.761511 4.632127 10.968204 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762547 8.816468 0.000000 24 C 7.899852 2.538232 9.763689 0.000000 25 C 2.088677 7.687368 5.226501 8.133907 0.000000 26 C 8.985696 3.027860 11.067652 1.400670 9.300693 27 C 8.054660 3.765415 9.706149 1.400365 7.938787 28 C 10.055028 4.409331 12.168895 2.421337 10.166383 29 C 9.230074 4.947539 10.940318 2.420662 8.932987 30 C 10.165372 5.206675 12.111589 2.792281 9.999254 31 C 11.424103 6.621081 13.388479 4.230741 11.113306 32 H 4.774787 4.233518 4.826067 5.696568 5.926729 33 H 3.249326 3.802999 6.104449 4.653481 3.886818 34 H 2.645640 4.415171 5.193470 5.933285 4.133565 35 H 6.317831 4.859052 5.719938 4.845697 6.504869 36 H 5.992173 5.799846 4.319985 6.366724 6.458011 37 H 6.879284 4.684982 5.937877 5.333973 7.534754 38 H 3.772077 5.613347 5.072849 5.600871 3.255332 39 H 4.693301 7.213740 3.374146 7.351670 4.260215 40 H 4.572986 8.508075 2.162195 9.974884 5.821326 41 H 5.656979 9.384785 2.140186 9.782838 5.324189 42 H 1.081181 6.834393 4.883691 8.236859 3.149607 43 H 7.532319 1.079745 9.785385 2.942397 8.471180 44 H 3.132568 8.540002 5.760989 8.749216 1.080316 45 H 9.138106 2.733507 11.313527 2.160887 9.675583 46 H 7.405614 4.024595 8.792398 2.144887 7.173960 47 H 10.932655 5.075904 13.164976 3.406416 11.105790 48 H 9.555043 5.889516 11.091889 3.405840 9.031060 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388891 33 H 5.760543 4.917498 6.853092 6.159327 7.024232 34 H 6.967837 6.392524 8.195940 7.711700 8.523440 35 H 6.165443 4.640004 7.103106 5.822116 6.956031 36 H 7.644284 6.331734 8.697802 7.564933 8.663198 37 H 6.465382 5.532838 7.557289 6.772873 7.691337 38 H 6.941308 5.232805 7.797629 6.318460 7.526728 39 H 8.742539 6.938322 9.626659 8.016566 9.304291 40 H 11.146381 10.215087 12.380332 11.546070 12.563444 41 H 11.163747 9.421691 12.094711 10.501223 11.793721 42 H 9.252980 8.554426 10.402828 9.785283 10.644418 43 H 2.922138 4.302869 4.253104 5.302100 5.281337 44 H 9.922111 8.409897 10.686340 9.294067 10.398795 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348106 3.339765 0.000000 34 H 9.900885 2.572271 1.783362 0.000000 35 H 8.204476 3.061781 4.242456 4.689393 0.000000 36 H 9.946362 2.508469 4.738244 4.531342 1.778360 37 H 9.003845 2.491295 4.902254 4.834513 1.775070 38 H 8.704720 4.038027 2.551193 3.500766 3.436630 39 H 10.460693 4.280406 4.511957 4.671558 3.440653 40 H 13.928099 4.518466 6.127564 4.698528 6.484035 41 H 12.944109 5.765789 6.580099 6.222927 5.499926 42 H 11.950357 4.682618 3.642106 2.538436 6.704341 43 H 6.624271 5.171127 4.619709 5.177141 5.921570 44 H 11.423848 6.866485 4.775616 5.185165 7.119675 45 H 4.588547 6.831630 5.976332 6.978645 6.622332 46 H 4.604824 5.577364 4.406144 5.887866 3.796906 47 H 2.671638 8.955063 7.753282 9.039983 8.118703 48 H 2.672689 8.057871 6.640659 8.249669 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058459 4.609624 2.411440 0.000000 40 H 5.016276 6.225302 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747152 2.505785 4.295408 42 H 6.217107 6.996837 4.581955 5.353542 4.200164 43 H 6.845621 5.663565 6.590813 8.268683 9.346255 44 H 7.142185 8.295279 3.774003 4.624582 6.596618 45 H 7.947809 6.665727 7.467758 9.247817 11.186737 46 H 5.509365 4.938254 4.305993 5.913612 9.449617 47 H 9.680474 8.464431 8.834277 10.687377 13.290135 48 H 7.817136 7.195399 6.406412 7.993929 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137068 0.000000 43 H 10.426376 7.483052 0.000000 44 H 5.531121 4.165461 9.326990 0.000000 45 H 11.601973 9.282940 2.275949 10.376311 0.000000 46 H 8.397912 7.972784 4.767863 7.614306 4.292868 47 H 13.148664 11.233765 4.712731 11.635800 2.464321 48 H 10.445789 10.201600 6.321613 9.276795 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183935499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000003051 -0.000001676 2 9 0.000000043 -0.000002292 -0.000000961 3 9 0.000000185 0.000001166 -0.000001128 4 8 0.000000007 0.000001365 0.000000463 5 7 -0.000000241 -0.000001127 0.000002376 6 7 -0.000000160 -0.000000236 -0.000001024 7 7 -0.000000172 0.000000246 0.000003164 8 7 -0.000000217 -0.000001221 0.000004177 9 7 -0.000000112 0.000002615 0.000001263 10 6 0.000000091 0.000000031 -0.000000164 11 6 0.000000167 -0.000000438 -0.000001659 12 6 -0.000000123 -0.000001374 0.000001025 13 6 0.000000161 0.000000396 -0.000000330 14 6 0.000000220 0.000001010 -0.000002792 15 6 0.000000283 -0.000000943 -0.000001595 16 6 -0.000000097 -0.000000881 -0.000000711 17 6 -0.000000077 0.000001805 -0.000000421 18 6 -0.000000102 -0.000001075 -0.000001086 19 6 0.000000005 -0.000000561 -0.000001146 20 6 0.000000038 0.000002070 -0.000000437 21 6 -0.000000347 -0.000001833 0.000002943 22 6 0.000000009 -0.000002652 -0.000001057 23 6 0.000000055 0.000000923 -0.000000947 24 6 0.000000123 -0.000000302 -0.000000406 25 6 -0.000000183 0.000000143 0.000004308 26 6 0.000000101 -0.000001022 -0.000000494 27 6 -0.000000004 0.000001214 -0.000000050 28 6 -0.000000022 -0.000000270 -0.000000098 29 6 0.000000041 0.000001972 0.000000446 30 6 -0.000000049 0.000001200 0.000000469 31 6 0.000000114 0.000002013 0.000000822 32 1 0.000000080 -0.000001353 -0.000002210 33 1 -0.000000103 -0.000001332 0.000001422 34 1 -0.000000082 -0.000002464 0.000000580 35 1 0.000000160 0.000001906 -0.000002278 36 1 0.000000186 0.000001436 -0.000003005 37 1 0.000000249 0.000000666 -0.000003917 38 1 -0.000000077 0.000001496 0.000001554 39 1 0.000000059 0.000002745 0.000000075 40 1 0.000000076 -0.000001541 -0.000001417 41 1 0.000000102 0.000003269 -0.000000337 42 1 -0.000000183 -0.000003003 0.000002368 43 1 0.000000053 -0.000003562 -0.000001111 44 1 -0.000000286 0.000000995 0.000005154 45 1 0.000000005 -0.000002232 -0.000000990 46 1 -0.000000005 0.000001808 0.000000112 47 1 -0.000000013 -0.000000896 -0.000000186 48 1 -0.000000003 0.000003171 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000087 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -4.55D-12 DEPred=-1.73D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 6.07D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.30422194D-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: 0.38418 0.61582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 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0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.144217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571573 2.611214 2 9 0 -3.549528 -0.897130 1.751074 3 9 0 -6.947289 -0.978526 -1.464787 4 8 0 -0.786410 0.288443 -1.238360 5 7 0 -2.180525 2.002255 0.773495 6 7 0 1.563256 -1.046937 0.241365 7 7 0 -1.974240 2.736717 -0.338688 8 7 0 -3.798868 3.473456 0.762282 9 7 0 8.678225 0.816118 -1.719466 10 6 0 -1.504055 -0.188472 -0.127707 11 6 0 -0.870762 -1.550157 0.279578 12 6 0 -1.369837 0.828199 1.031403 13 6 0 -2.977507 -0.400396 -0.488773 14 6 0 -0.778385 -2.495459 -0.920801 15 6 0 0.492171 -1.365273 0.895440 16 6 0 -3.933659 -0.749685 0.462331 17 6 0 -3.426571 -0.254421 -1.801824 18 6 0 2.659912 -0.941223 1.072559 19 6 0 -5.271457 -0.949379 0.170829 20 6 0 -4.760802 -0.446787 -2.148063 21 6 0 -3.278478 2.444670 1.407141 22 6 0 2.403259 -1.186813 2.393778 23 6 0 -5.659416 -0.790780 -1.151156 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968127 3.607891 -0.299661 26 6 0 5.148914 -0.668121 1.227469 27 6 0 4.018642 -0.123148 -0.836935 28 6 0 6.363538 -0.309311 0.665084 29 6 0 5.229489 0.236599 -1.409440 30 6 0 6.405821 0.145860 -0.657933 31 6 0 7.664670 0.517222 -1.246624 32 1 0 -1.528609 -1.982816 1.041199 33 1 0 -0.322146 1.130787 1.103937 34 1 0 -1.694226 0.405372 1.982314 35 1 0 -0.109018 -2.071955 -1.670133 36 1 0 -1.764320 -2.646627 -1.366334 37 1 0 -0.385591 -3.463918 -0.603915 38 1 0 -1.010271 1.228978 -1.350738 39 1 0 -2.700455 0.008097 -2.562258 40 1 0 -5.980417 -1.215608 0.944451 41 1 0 -5.107669 -0.334444 -3.168017 42 1 0 -3.645443 1.993837 2.318754 43 1 0 3.080920 -1.154949 3.233783 44 1 0 -3.090135 4.364773 -1.060796 45 1 0 5.128709 -1.036374 2.247657 46 1 0 3.098647 -0.057597 -1.406047 47 1 0 7.280438 -0.384429 1.238742 48 1 0 5.271324 0.588685 -2.434079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541211 4.239943 6.293879 0.000000 5 N 4.970443 3.352053 6.051198 2.988021 0.000000 6 N 2.561594 5.333125 8.680150 3.081194 4.857636 7 N 5.886842 4.478111 6.308910 2.866077 1.348681 8 N 7.036560 4.487972 5.890036 4.818898 2.187143 9 N 9.348778 12.825670 15.730298 9.491533 11.204205 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125305 6.347736 2.385729 3.818254 12 C 3.567237 2.871540 6.372064 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955744 4.168070 6.375923 2.801967 5.006602 15 C 1.746457 4.157715 7.814461 2.987080 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246556 9.936691 4.327766 5.673035 19 C 6.521848 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107707 2.351667 4.142936 4.603383 21 C 5.810719 3.370369 5.781558 4.225919 1.342661 22 C 1.716613 5.994386 10.117542 5.053988 5.814339 23 C 7.468290 3.589690 1.338742 4.991845 4.858807 24 C 3.983086 7.625240 11.091284 5.126792 6.668632 25 C 7.005978 4.983849 6.182756 4.081639 2.085677 26 C 4.704224 8.717196 12.396077 6.497953 7.813941 27 C 4.970673 8.035797 11.017146 4.839325 6.748369 28 C 6.078994 9.989684 13.496752 7.423083 8.851898 29 C 6.288891 9.399220 12.237382 6.018554 7.924080 30 C 6.759239 10.295636 13.424635 7.217022 8.900591 31 C 8.193568 11.693795 14.689936 8.454180 10.159433 32 H 2.793054 2.401406 6.053978 3.302403 4.046906 33 H 3.272980 3.866165 7.412157 2.532082 2.078995 34 H 3.201761 2.278624 6.433688 3.348215 2.061011 35 H 4.394180 4.992192 6.928182 2.493344 5.182821 36 H 4.823988 3.995740 5.445680 3.096340 5.134608 37 H 3.898096 4.705833 7.069240 3.826668 5.915918 38 H 5.159400 4.537554 6.335162 0.973319 2.545548 39 H 6.413109 4.488340 4.495939 2.344114 3.921000 40 H 6.937542 2.580948 2.606813 5.831341 4.982273 41 H 8.317333 5.190557 2.588443 4.773348 5.437265 42 H 5.662984 2.947736 5.835436 4.871909 2.129291 43 H 2.453563 6.799099 11.075770 6.086024 6.610882 44 H 7.964194 5.983751 6.602400 4.685632 3.126261 45 H 4.431681 8.693549 12.633896 6.992574 8.051790 46 H 4.896168 7.407460 10.088230 3.904040 6.071495 47 H 6.783164 10.854193 14.494490 8.465389 9.768445 48 H 7.114332 9.875757 12.356787 6.181911 8.235093 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911932 12.996090 0.000000 10 C 3.206488 2.970239 4.412252 10.354791 0.000000 11 C 2.485786 4.469587 5.834681 10.038854 1.555997 12 C 3.569779 2.425880 3.601389 10.417820 1.547634 13 C 4.644313 3.297052 4.152891 11.783488 1.531777 14 C 2.988667 5.398573 6.898118 10.051461 2.545149 15 C 1.294749 4.942932 6.468697 8.866097 2.533102 16 C 5.509379 4.078720 4.235925 12.894634 2.562437 17 C 5.449870 3.632759 4.539857 12.152322 2.550115 18 C 1.380113 6.082288 7.829527 6.863217 4.398396 19 C 6.835773 4.971776 4.698915 14.187453 3.855052 20 C 6.786992 4.601463 4.976316 13.505039 3.841220 21 C 6.082165 2.198692 1.321003 12.465576 3.526723 22 C 2.314747 6.482512 7.927564 7.765675 4.756224 23 C 7.360144 5.165642 5.030565 14.438595 4.321718 24 C 2.458449 6.848654 8.758798 5.388414 5.515468 25 C 6.518708 1.322225 1.354964 12.060155 4.072524 26 C 3.738027 8.048919 9.870758 4.831504 6.806508 27 C 2.836377 6.658957 8.752514 4.834542 5.568433 28 C 4.875073 8.933330 10.844043 3.508624 7.908358 29 C 4.220650 7.700053 9.833863 3.510803 6.867615 30 C 5.067735 8.777237 10.827077 2.596135 7.934674 31 C 6.472091 9.932729 12.007820 1.157675 9.263665 32 H 3.327948 4.937274 5.916314 10.937768 2.141638 33 H 3.006867 2.718381 4.206236 9.438076 2.157383 34 H 3.968790 3.301610 3.915499 11.020872 2.200229 35 H 2.738793 5.326830 7.091065 9.249812 2.805835 36 H 4.026967 5.484570 6.791598 11.007363 2.764861 37 H 3.217810 6.406404 7.851376 10.085431 3.493748 38 H 3.786505 2.055908 4.156778 9.704296 1.936180 39 H 5.210819 3.594025 4.926235 11.438424 2.719752 40 H 7.578244 5.772068 5.174906 15.036626 4.716180 41 H 7.525475 5.220681 5.626749 13.909456 4.717079 42 H 6.379059 3.225955 2.153002 13.021790 3.915762 43 H 3.357013 7.311790 8.652280 7.729786 5.766775 44 H 7.255086 2.101720 2.149503 12.309390 4.911044 45 H 4.091183 8.448509 10.111704 5.636386 7.096115 46 H 2.459713 5.889111 8.046471 5.656262 4.778718 47 H 5.841219 9.893377 11.741436 3.485127 8.892294 48 H 4.856236 7.842379 10.040270 3.488462 7.199242 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862194 4.489377 17 C 3.541656 3.664614 1.395375 3.579294 4.885260 18 C 3.669506 4.401298 5.874584 4.267437 2.215918 19 C 4.442846 4.372987 2.449217 4.875420 5.823868 20 C 4.716278 4.820087 2.436296 4.643585 6.140053 21 C 4.798660 2.529243 3.432124 6.006218 5.384728 22 C 3.914215 4.489164 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541435 7.011359 5.306236 3.583362 25 C 5.598207 3.471736 4.012757 6.513960 6.175297 26 C 6.157352 6.691153 8.309987 6.564076 4.720331 27 C 5.214329 5.781993 7.010291 5.352229 4.120679 28 C 7.350062 7.825164 9.412481 7.635531 5.970014 29 C 6.577108 7.061077 8.283005 6.617965 5.506419 30 C 7.530210 7.986257 9.400737 7.658883 6.298234 31 C 8.913863 9.322469 10.708515 8.970373 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204957 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721823 3.918866 2.131424 3.557601 4.902518 40 H 5.163580 5.044022 3.425809 5.672594 6.474503 41 H 5.596004 5.740929 3.423491 5.335042 6.995177 42 H 4.941355 2.862580 3.749760 6.234462 5.516275 43 H 4.949678 5.347204 7.150616 5.826815 3.494812 44 H 6.458221 4.454669 4.800701 7.240619 7.035141 45 H 6.334901 6.869280 8.579234 6.860162 4.840884 46 H 4.563472 5.166541 6.154555 4.605433 3.714913 47 H 8.289812 8.737317 10.402403 8.606085 6.867349 48 H 7.047255 7.494795 8.532626 6.957078 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766022 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394972 4.195769 6.844026 4.125531 4.816356 22 C 6.639134 7.242883 1.368139 7.993694 8.514677 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899004 7.743034 1.474997 9.247840 9.114460 25 C 4.527843 4.169427 7.365612 5.127905 4.803196 26 C 9.115110 9.104214 2.508728 10.477582 10.471183 27 C 8.082062 7.508624 2.482250 9.381055 8.882704 28 C 10.308604 10.096281 3.779179 11.663065 11.475349 29 C 9.404232 8.678851 3.761690 10.685208 10.040842 30 C 10.438479 9.906798 4.267106 11.757773 11.281188 31 C 11.791812 11.131906 5.705548 13.095934 12.495370 32 H 2.764049 3.830455 4.316203 3.979252 4.793521 33 H 4.121998 4.472103 3.631374 5.449172 5.724152 34 H 2.942714 4.213792 4.647525 4.232424 5.214411 35 H 4.574241 3.785093 4.058064 5.594649 4.950624 36 H 3.412981 2.945400 5.332019 4.188500 3.798592 37 H 4.592681 4.580765 4.295305 5.549308 5.534432 38 H 3.968442 2.870969 4.904322 5.021765 4.184544 39 H 3.353083 1.083707 6.545734 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837989 2.167713 8.870512 3.398951 1.083164 42 H 3.325100 4.699120 7.065768 3.989991 5.210866 43 H 7.553113 8.277423 2.212197 8.898661 9.537210 44 H 5.402697 4.690337 8.109737 5.874971 5.208108 45 H 9.241002 9.497504 2.735850 10.605860 10.838469 46 H 7.309115 6.540172 2.667728 8.563904 7.903986 47 H 11.246875 11.131127 4.656919 12.609904 12.508629 48 H 9.742287 8.761504 4.632127 10.968201 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762550 8.816469 0.000000 24 C 7.899850 2.538232 9.763687 0.000000 25 C 2.088677 7.687365 5.226508 8.133901 0.000000 26 C 8.985693 3.027860 11.067651 1.400670 9.300686 27 C 8.054658 3.765416 9.706145 1.400365 7.938781 28 C 10.055025 4.409331 12.168893 2.421337 10.166374 29 C 9.230071 4.947539 10.940314 2.420662 8.932980 30 C 10.165368 5.206675 12.111585 2.792281 9.999246 31 C 11.424098 6.621081 13.388475 4.230741 11.113296 32 H 4.774787 4.233519 4.826068 5.696569 5.926730 33 H 3.249326 3.802998 6.104450 4.653479 3.886817 34 H 2.645641 4.415172 5.193471 5.933285 4.133565 35 H 6.317831 4.859052 5.719935 4.845697 6.504871 36 H 5.992173 5.799846 4.319982 6.366724 6.458014 37 H 6.879284 4.684982 5.937875 5.333975 7.534755 38 H 3.772077 5.613344 5.072850 5.600866 3.255332 39 H 4.693306 7.213737 3.374146 7.351664 4.260225 40 H 4.572985 8.508079 2.162195 9.974885 5.821327 41 H 5.656985 9.384783 2.140186 9.782833 5.324201 42 H 1.081181 6.834395 4.883693 8.236859 3.149607 43 H 7.532319 1.079745 9.785386 2.942397 8.471177 44 H 3.132568 8.539998 5.760998 8.749209 1.080316 45 H 9.138104 2.733508 11.313527 2.160887 9.675577 46 H 7.405612 4.024595 8.792393 2.144887 7.173955 47 H 10.932651 5.075904 13.164974 3.406416 11.105781 48 H 9.555039 5.889516 11.091884 3.405840 9.031052 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144733 8.076390 7.523518 8.388892 33 H 5.760540 4.917496 6.853089 6.159325 7.024230 34 H 6.967837 6.392524 8.195940 7.711700 8.523440 35 H 6.165443 4.640004 7.103107 5.822116 6.956032 36 H 7.644285 6.331734 8.697803 7.564933 8.663199 37 H 6.465384 5.532839 7.557291 6.772874 7.691339 38 H 6.941303 5.232800 7.797623 6.318454 7.526722 39 H 8.742534 6.938316 9.626653 8.016559 9.304284 40 H 11.146383 10.215086 12.380333 11.546069 12.563444 41 H 11.163742 9.421685 12.094705 10.501216 11.793714 42 H 9.252980 8.554425 10.402827 9.785281 10.644416 43 H 2.922138 4.302869 4.253104 5.302101 5.281337 44 H 9.922102 8.409890 10.686330 9.294058 10.398784 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348103 3.339763 0.000000 34 H 9.900884 2.572270 1.783362 0.000000 35 H 8.204476 3.061781 4.242457 4.689392 0.000000 36 H 9.946363 2.508469 4.738245 4.531341 1.778360 37 H 9.003847 2.491295 4.902254 4.834512 1.775070 38 H 8.704714 4.038027 2.551192 3.500765 3.436630 39 H 10.460685 4.280404 4.511959 4.671559 3.440646 40 H 13.928098 4.518469 6.127564 4.698528 6.484034 41 H 12.944101 5.765787 6.580101 6.222928 5.499920 42 H 11.950354 4.682617 3.642106 2.538436 6.704340 43 H 6.624271 5.171127 4.619707 5.177142 5.921570 44 H 11.423835 6.866486 4.775615 5.185165 7.119678 45 H 4.588547 6.831631 5.976329 6.978646 6.622333 46 H 4.604824 5.577363 4.406143 5.887866 3.796906 47 H 2.671638 8.955064 7.753279 9.039983 8.118704 48 H 2.672689 8.057870 6.640658 8.249668 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058454 4.609619 2.411443 0.000000 40 H 5.016275 6.225304 5.995519 4.955059 0.000000 41 H 4.446374 6.218219 4.747154 2.505785 4.295408 42 H 6.217106 6.996836 4.581955 5.353545 4.200161 43 H 6.845621 5.663565 6.590811 8.268680 9.346259 44 H 7.142189 8.295281 3.774004 4.624593 6.596620 45 H 7.947811 6.665729 7.467754 9.247812 11.186740 46 H 5.509365 4.938254 4.305989 5.913605 9.449615 47 H 9.680475 8.464433 8.834270 10.687371 13.290137 48 H 7.817135 7.195400 6.406406 7.993921 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137072 0.000000 43 H 10.426374 7.483054 0.000000 44 H 5.531136 4.165461 9.326986 0.000000 45 H 11.601969 9.282940 2.275949 10.376303 0.000000 46 H 8.397905 7.972783 4.767863 7.614301 4.292868 47 H 13.148659 11.233763 4.712731 11.635789 2.464321 48 H 10.445781 10.201598 6.321613 9.276785 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183861466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2419 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3003 212. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000020 -0.000003036 -0.000001691 2 9 0.000000079 -0.000002356 -0.000001005 3 9 0.000000127 0.000001203 -0.000001108 4 8 -0.000000005 0.000001379 0.000000452 5 7 -0.000000089 -0.000001033 0.000002473 6 7 -0.000000065 -0.000000221 -0.000000984 7 7 -0.000000223 0.000000246 0.000003232 8 7 -0.000000333 -0.000001231 0.000004089 9 7 -0.000000080 0.000002562 0.000001294 10 6 0.000000059 0.000000036 -0.000000117 11 6 0.000000134 -0.000000442 -0.000001680 12 6 -0.000000085 -0.000001345 0.000001059 13 6 0.000000140 0.000000335 -0.000000370 14 6 0.000000208 0.000001012 -0.000002783 15 6 0.000000235 -0.000000966 -0.000001554 16 6 -0.000000068 -0.000000912 -0.000000755 17 6 -0.000000038 0.000001853 -0.000000347 18 6 -0.000000067 -0.000001095 -0.000001100 19 6 0.000000044 -0.000000650 -0.000001138 20 6 0.000000010 0.000002170 -0.000000425 21 6 -0.000000206 -0.000001843 0.000002955 22 6 0.000000051 -0.000002598 -0.000001114 23 6 0.000000088 0.000000890 -0.000000962 24 6 0.000000105 -0.000000292 -0.000000411 25 6 -0.000000292 0.000000053 0.000004215 26 6 0.000000020 -0.000001103 -0.000000544 27 6 -0.000000059 0.000001278 0.000000068 28 6 -0.000000023 -0.000000419 0.000000048 29 6 -0.000000144 0.000002045 0.000000388 30 6 -0.000000155 0.000001154 0.000000523 31 6 0.000000360 0.000002134 0.000000665 32 1 0.000000081 -0.000001347 -0.000002219 33 1 -0.000000131 -0.000001322 0.000001410 34 1 -0.000000065 -0.000002443 0.000000577 35 1 0.000000166 0.000001912 -0.000002284 36 1 0.000000199 0.000001433 -0.000003001 37 1 0.000000256 0.000000657 -0.000003921 38 1 -0.000000088 0.000001471 0.000001529 39 1 0.000000044 0.000002796 0.000000091 40 1 0.000000077 -0.000001575 -0.000001411 41 1 0.000000088 0.000003321 -0.000000342 42 1 -0.000000178 -0.000002993 0.000002392 43 1 0.000000039 -0.000003560 -0.000001130 44 1 -0.000000324 0.000000974 0.000005128 45 1 0.000000015 -0.000002268 -0.000001005 46 1 0.000000021 0.000001854 0.000000126 47 1 0.000000035 -0.000000939 -0.000000193 48 1 0.000000018 0.000003221 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000081 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 9.09D-12 DEPred=-5.14D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.12116711D-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: 0.67726 0.32274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 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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 0.000012 0.000004 NO Predicted change in Energy=-1.225310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571567 2.611209 2 9 0 -3.549516 -0.897143 1.751073 3 9 0 -6.947294 -0.978526 -1.464770 4 8 0 -0.786414 0.288449 -1.238367 5 7 0 -2.180530 2.002256 0.773491 6 7 0 1.563259 -1.046931 0.241362 7 7 0 -1.974259 2.736713 -0.338698 8 7 0 -3.798882 3.473448 0.762283 9 7 0 8.678240 0.816097 -1.719456 10 6 0 -1.504055 -0.188468 -0.127712 11 6 0 -0.870759 -1.550153 0.279571 12 6 0 -1.369836 0.828204 1.031397 13 6 0 -2.977508 -0.400395 -0.488773 14 6 0 -0.778380 -2.495452 -0.920810 15 6 0 0.492172 -1.365267 0.895435 16 6 0 -3.933655 -0.749693 0.462333 17 6 0 -3.426580 -0.254412 -1.801821 18 6 0 2.659913 -0.941218 1.072558 19 6 0 -5.271454 -0.949388 0.170837 20 6 0 -4.760812 -0.446778 -2.148054 21 6 0 -3.278480 2.444669 1.407143 22 6 0 2.403258 -1.186806 2.393777 23 6 0 -5.659419 -0.790780 -1.151145 24 6 0 3.963373 -0.574835 0.487432 25 6 0 -2.968149 3.607882 -0.299667 26 6 0 5.148915 -0.668120 1.227474 27 6 0 4.018650 -0.123151 -0.836935 28 6 0 6.363542 -0.309315 0.665091 29 6 0 5.229501 0.236591 -1.409437 30 6 0 6.405830 0.145851 -0.657927 31 6 0 7.664683 0.517207 -1.246616 32 1 0 -1.528606 -1.982814 1.041191 33 1 0 -0.322146 1.130796 1.103926 34 1 0 -1.694221 0.405376 1.982310 35 1 0 -0.109013 -2.071946 -1.670140 36 1 0 -1.764314 -2.646620 -1.366343 37 1 0 -0.385586 -3.463911 -0.603925 38 1 0 -1.010279 1.228983 -1.350744 39 1 0 -2.700468 0.008114 -2.562257 40 1 0 -5.980409 -1.215623 0.944460 41 1 0 -5.107685 -0.334428 -3.168006 42 1 0 -3.645436 1.993839 2.318762 43 1 0 3.080918 -1.154943 3.233783 44 1 0 -3.090168 4.364759 -1.060806 45 1 0 5.128707 -1.036370 2.247664 46 1 0 3.098657 -0.057600 -1.406050 47 1 0 7.280440 -0.384435 1.238752 48 1 0 5.271340 0.588673 -2.434078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430953 0.000000 3 F 8.725203 4.679013 0.000000 4 O 4.541214 4.239943 6.293881 0.000000 5 N 4.970441 3.352059 6.051191 2.988021 0.000000 6 N 2.561594 5.333116 8.680154 3.081201 4.857639 7 N 5.886844 4.478112 6.308892 2.866074 1.348681 8 N 7.036556 4.487979 5.890020 4.818898 2.187143 9 N 9.348778 12.825668 15.730316 9.491550 11.204225 10 C 3.804037 2.866350 5.660457 1.405707 2.463546 11 C 2.836563 3.125296 6.347736 2.385729 3.818254 12 C 3.567236 2.871543 6.372061 2.404900 1.449875 13 C 4.983468 2.364501 4.128681 2.416049 2.828642 14 C 3.955744 4.168063 6.375928 2.801966 5.006601 15 C 1.746457 4.157704 7.814461 2.987084 4.300979 16 C 5.213289 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753662 3.643819 18 C 2.536445 6.246546 9.936692 4.327773 5.673039 19 C 6.521837 2.337723 2.341901 4.861448 4.316156 20 C 7.363716 4.107707 2.351667 4.142938 4.603373 21 C 5.810713 3.370379 5.781552 4.225921 1.342661 22 C 1.716613 5.994371 10.117538 5.053993 5.814341 23 C 7.468283 3.589690 1.338742 4.991846 4.858800 24 C 3.983086 7.625232 11.091290 5.126803 6.668641 25 C 7.005979 4.983851 6.182734 4.081638 2.085677 26 C 4.704223 8.717185 12.396080 6.497963 7.813948 27 C 4.970674 8.035794 11.017158 4.839339 6.748383 28 C 6.078993 9.989675 13.496759 7.423095 8.851908 29 C 6.288892 9.399219 12.237398 6.018569 7.924097 30 C 6.759239 10.295632 13.424647 7.217037 8.900606 31 C 8.193569 11.693792 14.689952 8.454196 10.159450 32 H 2.793053 2.401393 6.053975 3.302403 4.046906 33 H 3.272984 3.866168 7.412154 2.532080 2.078995 34 H 3.201754 2.278628 6.433687 3.348215 2.061011 35 H 4.394181 4.992186 6.928191 2.493344 5.182821 36 H 4.823988 3.995736 5.445687 3.096336 5.134606 37 H 3.898098 4.705822 7.069244 3.826667 5.915917 38 H 5.159403 4.537555 6.335160 0.973319 2.545548 39 H 6.413114 4.488339 4.495939 2.344116 3.920989 40 H 6.937528 2.580948 2.606813 5.831342 4.982274 41 H 8.317333 5.190557 2.588443 4.773350 5.437253 42 H 5.662974 2.947753 5.835438 4.871912 2.129291 43 H 2.453563 6.799084 11.075764 6.086029 6.610883 44 H 7.964196 5.983751 6.602371 4.685628 3.126261 45 H 4.431678 8.693534 12.633895 6.992582 8.051794 46 H 4.896169 7.407460 10.088245 3.904055 6.071510 47 H 6.783162 10.854183 14.494495 8.465401 9.768455 48 H 7.114333 9.875760 12.356807 6.181928 8.235113 6 7 8 9 10 6 N 0.000000 7 N 5.212146 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611743 10.911965 12.996119 0.000000 10 C 3.206491 2.970234 4.412250 10.354802 0.000000 11 C 2.485787 4.469584 5.834679 10.038856 1.555997 12 C 3.569781 2.425880 3.601389 10.417830 1.547634 13 C 4.644316 3.297041 4.152885 11.783501 1.531777 14 C 2.988666 5.398568 6.898116 10.051460 2.545149 15 C 1.294749 4.942935 6.468697 8.866099 2.533103 16 C 5.509377 4.078714 4.235924 12.894642 2.562437 17 C 5.449878 3.632739 4.539843 12.152342 2.550116 18 C 1.380113 6.082299 7.829533 6.863217 4.398398 19 C 6.835772 4.971766 4.698910 14.187462 3.855052 20 C 6.787000 4.601442 4.976298 13.505061 3.841220 21 C 6.082167 2.198692 1.321003 12.465594 3.526724 22 C 2.314747 6.482520 7.927564 7.765674 4.756225 23 C 7.360147 5.165625 5.030551 14.438611 4.321718 24 C 2.458449 6.848672 8.758809 5.388415 5.515473 25 C 6.518716 1.322225 1.354964 12.060193 4.072520 26 C 3.738027 8.048937 9.870768 4.831504 6.806512 27 C 2.836378 6.658980 8.752533 4.834543 5.568441 28 C 4.875073 8.933353 10.844058 3.508624 7.908364 29 C 4.220651 7.700081 9.833886 3.510803 6.867624 30 C 5.067736 8.777264 10.827098 2.596135 7.934682 31 C 6.472093 9.932760 12.007846 1.157675 9.263675 32 H 3.327947 4.937270 5.916311 10.937769 2.141638 33 H 3.006870 2.718383 4.206237 9.438086 2.157383 34 H 3.968787 3.301610 3.915499 11.020876 2.200229 35 H 2.738793 5.326826 7.091065 9.249812 2.805835 36 H 4.026967 5.484561 6.791594 11.007363 2.764860 37 H 3.217809 6.406400 7.851373 10.085425 3.493748 38 H 3.786514 2.055905 4.156779 9.704320 1.936180 39 H 5.210832 3.594002 4.926218 11.438451 2.719754 40 H 7.578240 5.772062 5.174904 15.036632 4.716179 41 H 7.525486 5.220656 5.626726 13.909483 4.717080 42 H 6.379057 3.225955 2.153002 13.021799 3.915765 43 H 3.357013 7.311799 8.652281 7.729785 5.766775 44 H 7.255095 2.101720 2.149503 12.309437 4.911038 45 H 4.091183 8.448523 10.111709 5.636386 7.096117 46 H 2.459714 5.889134 8.046491 5.656263 4.778727 47 H 5.841220 9.893400 11.741450 3.485127 8.892299 48 H 4.856238 7.842410 10.040297 3.488463 7.199253 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488045 0.000000 16 C 3.171036 3.063781 1.393136 3.862191 4.489371 17 C 3.541660 3.664611 1.395375 3.579302 4.885264 18 C 3.669506 4.401299 5.874586 4.267437 2.215917 19 C 4.442843 4.372987 2.449217 4.875420 5.823863 20 C 4.716281 4.820083 2.436296 4.643594 6.140057 21 C 4.798660 2.529242 3.432124 6.006219 5.384727 22 C 3.914215 4.489163 6.154687 4.777223 2.434979 23 C 5.055181 5.077905 2.789943 5.175278 6.508503 24 C 4.935918 5.541438 7.011364 5.306235 3.583362 25 C 5.598204 3.471736 4.012746 6.513954 6.175299 26 C 6.157352 6.691155 8.309990 6.564076 4.720330 27 C 5.214331 5.782001 7.010300 5.352228 4.120681 28 C 7.350062 7.825169 9.412487 7.635530 5.970014 29 C 6.577110 7.061086 8.283017 6.617963 5.506420 30 C 7.530212 7.986264 9.400747 7.658881 6.298235 31 C 8.913865 9.322478 10.708527 8.970372 7.718614 32 H 1.095456 2.815515 2.635176 2.162194 2.118055 33 H 2.857976 1.092922 3.454299 4.178203 2.633803 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728185 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756333 3.746041 39 H 3.721830 3.918862 2.131424 3.557614 4.902527 40 H 5.163575 5.044022 3.425809 5.672592 6.474496 41 H 5.596009 5.740924 3.423491 5.335054 6.995183 42 H 4.941357 2.862580 3.749765 6.234466 5.516272 43 H 4.949678 5.347204 7.150615 5.826816 3.494812 44 H 6.458217 4.454669 4.800688 7.240612 7.035143 45 H 6.334900 6.869280 8.579235 6.860161 4.840883 46 H 4.563475 5.166550 6.154567 4.605431 3.714915 47 H 8.289812 8.737321 10.402408 8.606084 6.867349 48 H 7.047258 7.494806 8.532640 6.957076 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766029 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391783 8.104565 2.427061 0.000000 21 C 3.394976 4.195762 6.844026 4.125533 4.816347 22 C 6.639127 7.242886 1.368139 7.993687 8.514680 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899003 7.743045 1.474997 9.247840 9.114471 25 C 4.527836 4.169405 7.365623 5.127894 4.803170 26 C 9.115107 9.104224 2.508727 10.477580 10.471193 27 C 8.082067 7.508640 2.482250 9.381061 8.882721 28 C 10.308603 10.096294 3.779179 11.663066 11.475362 29 C 9.404238 8.678869 3.761690 10.685217 10.040861 30 C 10.438483 9.906815 4.267106 11.757779 11.281205 31 C 11.791818 11.131925 5.705549 13.095942 12.495390 32 H 2.764041 3.830456 4.316202 3.979245 4.793521 33 H 4.121999 4.472099 3.631378 5.449171 5.724148 34 H 2.942716 4.213791 4.647520 4.232425 5.214409 35 H 4.574241 3.785105 4.058064 5.594652 4.950637 36 H 3.412980 2.945408 5.332019 4.188502 3.798602 37 H 4.592677 4.580773 4.295304 5.549305 5.534441 38 H 3.968442 2.870965 4.904332 5.021765 4.184540 39 H 3.353083 1.083707 6.545747 3.872542 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870522 3.398951 1.083164 42 H 3.325111 4.699120 7.065763 3.990000 5.210866 43 H 7.553105 8.277426 2.212197 8.898652 9.537211 44 H 5.402688 4.690310 8.109751 5.874956 5.208075 45 H 9.240995 9.497511 2.735849 10.605853 10.838475 46 H 7.309122 6.540190 2.667728 8.563914 7.904005 47 H 11.246873 11.131139 4.656919 12.609903 12.508641 48 H 9.742297 8.761526 4.632128 10.968213 10.089501 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762545 8.816466 0.000000 24 C 7.899855 2.538232 9.763693 0.000000 25 C 2.088677 7.687372 5.226488 8.133919 0.000000 26 C 8.985696 3.027859 11.067654 1.400670 9.300704 27 C 8.054670 3.765416 9.706157 1.400365 7.938805 28 C 10.055032 4.409330 12.168899 2.421337 10.166398 29 C 9.230086 4.947539 10.940328 2.420662 8.933010 30 C 10.165380 5.206674 12.111597 2.792281 9.999275 31 C 11.424114 6.621081 13.388489 4.230741 11.113330 32 H 4.774787 4.233518 4.826064 5.696568 5.926725 33 H 3.249325 3.803002 6.104448 4.653484 3.886819 34 H 2.645640 4.415165 5.193470 5.933282 4.133565 35 H 6.317832 4.859053 5.719943 4.845697 6.504867 36 H 5.992175 5.799846 4.319988 6.366724 6.458004 37 H 6.879284 4.684983 5.937878 5.333972 7.534750 38 H 3.772078 5.613351 5.072848 5.600880 3.255331 39 H 4.693298 7.213746 3.374146 7.351681 4.260200 40 H 4.572989 8.508067 2.162195 9.974882 5.821320 41 H 5.656974 9.384788 2.140186 9.782848 5.324170 42 H 1.081181 6.834385 4.883696 8.236858 3.149607 43 H 7.532315 1.079745 9.785382 2.942396 8.471186 44 H 3.132568 8.540008 5.760971 8.749232 1.080316 45 H 9.138102 2.733506 11.313526 2.160887 9.675591 46 H 7.405626 4.024596 8.792408 2.144887 7.173980 47 H 10.932657 5.075903 13.164979 3.406416 11.105805 48 H 9.555058 5.889516 11.091902 3.405840 9.031086 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724440 2.455755 2.456699 1.438461 32 H 6.808261 6.144734 8.076389 7.523520 8.388892 33 H 5.760545 4.917503 6.853096 6.159333 7.024237 34 H 6.967832 6.392525 8.195937 7.711703 8.523440 35 H 6.165444 4.640004 7.103107 5.822116 6.956032 36 H 7.644285 6.331733 8.697802 7.564933 8.663199 37 H 6.465382 5.532835 7.557288 6.772869 7.691335 38 H 6.941317 5.232819 7.797640 6.318476 7.526742 39 H 8.742550 6.938337 9.626672 8.016583 9.304307 40 H 11.146376 10.215089 12.380329 11.546074 12.563446 41 H 11.163756 9.421705 12.094722 10.501239 11.793735 42 H 9.252975 8.554431 10.402825 9.785289 10.644420 43 H 2.922137 4.302869 4.253103 5.302100 5.281336 44 H 9.922126 8.409919 10.686361 9.294095 10.398821 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348112 3.339768 0.000000 34 H 9.900886 2.572273 1.783362 0.000000 35 H 8.204476 3.061781 4.242455 4.689392 0.000000 36 H 9.946362 2.508469 4.738244 4.531344 1.778360 37 H 9.003842 2.491294 4.902255 4.834513 1.775070 38 H 8.704736 4.038027 2.551191 3.500765 3.436630 39 H 10.460710 4.280408 4.511954 4.671557 3.440663 40 H 13.928102 4.518460 6.127565 4.698529 6.484035 41 H 12.944126 5.765788 6.580096 6.222926 5.499936 42 H 11.950362 4.682619 3.642104 2.538435 6.704344 43 H 6.624270 5.171126 4.619712 5.177135 5.921571 44 H 11.423878 6.866480 4.775618 5.185165 7.119672 45 H 4.588547 6.831629 5.976332 6.978638 6.622334 46 H 4.604825 5.577366 4.406151 5.887870 3.796904 47 H 2.671638 8.955063 7.753284 9.039979 8.118704 48 H 2.672689 8.057872 6.640667 8.249674 6.050676 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792832 0.000000 39 H 3.058465 4.609631 2.411437 0.000000 40 H 5.016275 6.225298 5.995520 4.955059 0.000000 41 H 4.446386 6.218231 4.747149 2.505785 4.295408 42 H 6.217112 6.996839 4.581957 5.353543 4.200173 43 H 6.845622 5.663566 6.590818 8.268688 9.346246 44 H 7.142176 8.295274 3.774002 4.624562 6.596609 45 H 7.947810 6.665728 7.467765 9.247825 11.186729 46 H 5.509364 4.938250 4.306009 5.913628 9.449622 47 H 9.680474 8.464430 8.834287 10.687390 13.290131 48 H 7.817135 7.195394 6.406430 7.993948 11.885783 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426378 7.483042 0.000000 44 H 5.531095 4.165461 9.326998 0.000000 45 H 11.601979 9.282931 2.275946 10.376322 0.000000 46 H 8.397927 7.972792 4.767864 7.614329 4.292868 47 H 13.148675 11.233760 4.712729 11.635820 2.464321 48 H 10.445808 10.201611 6.321613 9.276827 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891431 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183568899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000090 -0.000002943 -0.000001652 2 9 -0.000000047 -0.000002306 -0.000000962 3 9 0.000000052 0.000001157 -0.000001183 4 8 -0.000000032 0.000001257 0.000000455 5 7 -0.000000067 -0.000001053 0.000002560 6 7 0.000000226 -0.000000174 -0.000001115 7 7 -0.000000293 0.000000284 0.000003375 8 7 -0.000000198 -0.000001139 0.000004104 9 7 0.000000022 0.000002689 0.000001196 10 6 -0.000000029 -0.000000027 -0.000000170 11 6 0.000000049 -0.000000401 -0.000001668 12 6 -0.000000088 -0.000001296 0.000001078 13 6 -0.000000060 0.000000284 -0.000000467 14 6 0.000000190 0.000001011 -0.000002807 15 6 -0.000000131 -0.000001080 -0.000001464 16 6 0.000000125 -0.000000779 -0.000000947 17 6 0.000000127 0.000001823 -0.000000072 18 6 0.000000196 -0.000001026 -0.000000754 19 6 0.000000106 -0.000000594 -0.000001013 20 6 0.000000142 0.000002126 -0.000000530 21 6 -0.000000329 -0.000001981 0.000002742 22 6 0.000000028 -0.000002683 -0.000001347 23 6 0.000000027 0.000000910 -0.000000850 24 6 -0.000000057 -0.000000293 -0.000000521 25 6 -0.000000304 0.000000149 0.000004203 26 6 -0.000000047 -0.000001105 -0.000000580 27 6 0.000000090 0.000001240 0.000000137 28 6 0.000000068 -0.000000289 -0.000000270 29 6 0.000000091 0.000002011 0.000000581 30 6 0.000000057 0.000001265 0.000000353 31 6 -0.000000317 0.000001845 0.000001029 32 1 0.000000193 -0.000001350 -0.000002233 33 1 -0.000000075 -0.000001351 0.000001481 34 1 -0.000000081 -0.000002450 0.000000536 35 1 0.000000183 0.000001914 -0.000002311 36 1 0.000000229 0.000001456 -0.000002988 37 1 0.000000260 0.000000640 -0.000003917 38 1 -0.000000067 0.000001487 0.000001511 39 1 0.000000045 0.000002742 0.000000073 40 1 0.000000043 -0.000001554 -0.000001404 41 1 0.000000062 0.000003282 -0.000000393 42 1 -0.000000183 -0.000003007 0.000002373 43 1 -0.000000029 -0.000003554 -0.000001218 44 1 -0.000000291 0.000001002 0.000005172 45 1 0.000000038 -0.000002271 -0.000000989 46 1 0.000000023 0.000001859 0.000000113 47 1 -0.000000025 -0.000000935 -0.000000190 48 1 -0.000000012 0.000003207 0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005172 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000058 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.55D-12 DEPred=-1.23D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.64360609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 -0.00001 -0.00001 3.12556 D5 -2.88203 -0.00000 0.00000 0.00000 0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 0.00000 0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 0.00000 -0.00001 -0.00001 -1.02210 D11 1.05277 -0.00000 0.00000 -0.00001 -0.00001 1.05276 D12 3.12416 -0.00000 0.00000 -0.00001 -0.00001 3.12415 D13 1.96263 -0.00000 0.00000 -0.00003 -0.00003 1.96260 D14 -2.24569 -0.00000 0.00000 -0.00003 -0.00003 -2.24571 D15 -0.17430 -0.00000 0.00000 -0.00003 -0.00003 -0.17433 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12804 -0.00000 0.00000 0.00001 0.00001 0.12806 D20 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13131 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 0.00000 0.00000 -0.00001 -0.00001 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 0.00000 0.00000 -0.00001 -0.00001 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00001 -0.00001 -2.97548 D34 -0.82685 -0.00000 0.00000 -0.00001 -0.00001 -0.82686 D35 1.22360 -0.00000 0.00000 -0.00001 -0.00001 1.22359 D36 1.18434 -0.00000 0.00000 -0.00001 -0.00001 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00001 -0.00001 -2.95023 D38 -0.89977 -0.00000 0.00000 -0.00001 -0.00001 -0.89978 D39 1.29236 0.00000 0.00000 -0.00000 -0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 -0.00000 -0.00000 -0.78820 D41 -2.89798 0.00000 0.00000 -0.00000 -0.00000 -2.89798 D42 -2.94351 -0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00000 -0.00000 1.25911 D44 -0.85066 -0.00000 0.00000 -0.00000 -0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 -0.00000 -0.00000 -0.83203 D46 -2.91259 -0.00000 0.00000 -0.00000 -0.00000 -2.91260 D47 1.26082 0.00000 0.00000 -0.00000 -0.00000 1.26082 D48 -3.03556 0.00000 0.00000 0.00001 0.00001 -3.03555 D49 0.10956 -0.00000 0.00000 0.00001 0.00001 0.10956 D50 1.19038 0.00000 0.00000 0.00001 0.00001 1.19039 D51 -1.94769 0.00000 0.00000 0.00001 0.00001 -1.94768 D52 -0.92829 0.00000 0.00000 0.00001 0.00001 -0.92828 D53 2.21683 0.00000 0.00000 0.00001 0.00001 2.21683 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03374 0.00000 0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 0.00000 0.00000 -0.00000 -0.00000 -3.12370 D61 1.05926 0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86272 0.00000 0.00000 -0.00000 -0.00000 1.86272 D64 -1.27692 0.00000 0.00000 -0.00000 -0.00000 -1.27692 D65 -2.26088 0.00000 0.00000 -0.00000 -0.00000 -2.26089 D66 0.88266 0.00000 0.00000 -0.00000 -0.00000 0.88266 D67 -0.17236 0.00000 0.00000 -0.00000 -0.00000 -0.17237 D68 2.97118 0.00000 0.00000 -0.00000 -0.00000 2.97118 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00001 0.00001 -3.12532 D87 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95277 0.00000 0.00000 0.00005 0.00005 -2.95272 D90 0.18918 0.00000 0.00000 0.00005 0.00005 0.18923 D91 0.19859 0.00000 0.00000 0.00005 0.00005 0.19864 D92 -2.94265 0.00000 0.00000 0.00005 0.00005 -2.94260 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02368 0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.859565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571550 2.611224 2 9 0 -3.549534 -0.897122 1.751077 3 9 0 -6.947284 -0.978532 -1.464795 4 8 0 -0.786407 0.288443 -1.238352 5 7 0 -2.180530 2.002260 0.773495 6 7 0 1.563258 -1.046936 0.241370 7 7 0 -1.974239 2.736723 -0.338687 8 7 0 -3.798891 3.473441 0.762256 9 7 0 8.678227 0.816110 -1.719473 10 6 0 -1.504054 -0.188470 -0.127700 11 6 0 -0.870760 -1.550153 0.279590 12 6 0 -1.369841 0.828206 1.031408 13 6 0 -2.977505 -0.400397 -0.488769 14 6 0 -0.778383 -2.495459 -0.920786 15 6 0 0.492173 -1.365265 0.895449 16 6 0 -3.933661 -0.749684 0.462332 17 6 0 -3.426565 -0.254426 -1.801822 18 6 0 2.659915 -0.941217 1.072562 19 6 0 -5.271458 -0.949379 0.170826 20 6 0 -4.760795 -0.446794 -2.148065 21 6 0 -3.278499 2.444661 1.407123 22 6 0 2.403263 -1.186793 2.393783 23 6 0 -5.659411 -0.790784 -1.151161 24 6 0 3.963372 -0.574836 0.487430 25 6 0 -2.968136 3.607885 -0.299675 26 6 0 5.148924 -0.668171 1.227451 27 6 0 4.018637 -0.123102 -0.836920 28 6 0 6.363548 -0.309363 0.665063 29 6 0 5.229484 0.236643 -1.409427 30 6 0 6.405824 0.145855 -0.657937 31 6 0 7.664673 0.517213 -1.246630 32 1 0 -1.528606 -1.982810 1.041213 33 1 0 -0.322150 1.130796 1.103942 34 1 0 -1.694231 0.405381 1.982320 35 1 0 -0.109019 -2.071957 -1.670120 36 1 0 -1.764319 -2.646630 -1.366316 37 1 0 -0.385588 -3.463915 -0.603896 38 1 0 -1.010269 1.228978 -1.350735 39 1 0 -2.700447 0.008089 -2.562255 40 1 0 -5.980420 -1.215605 0.944446 41 1 0 -5.107658 -0.334455 -3.168021 42 1 0 -3.645470 1.993824 2.318731 43 1 0 3.080926 -1.154918 3.233787 44 1 0 -3.090142 4.364765 -1.060812 45 1 0 5.128725 -1.036465 2.247624 46 1 0 3.098636 -0.057515 -1.406019 47 1 0 7.280454 -0.384521 1.238706 48 1 0 5.271314 0.588764 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430979 0.000000 3 F 8.725216 4.679013 0.000000 4 O 4.541205 4.239944 6.293879 0.000000 5 N 4.970439 3.352053 6.051199 2.988022 0.000000 6 N 2.561595 5.333133 8.680150 3.081191 4.857643 7 N 5.886835 4.478113 6.308915 2.866080 1.348681 8 N 7.036560 4.487958 5.890008 4.818891 2.187143 9 N 9.348776 12.825678 15.730295 9.491533 11.204215 10 C 3.804036 2.866353 5.660457 1.405707 2.463548 11 C 2.836564 3.125308 6.347737 2.385728 3.818255 12 C 3.567233 2.871540 6.372064 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828646 14 C 3.955746 4.168070 6.375919 2.801967 5.006603 15 C 1.746458 4.157722 7.814463 2.987076 4.300980 16 C 5.213305 1.352832 3.584427 3.724949 3.277725 17 C 6.213511 3.612655 3.610177 2.753660 3.643830 18 C 2.536445 6.246566 9.936692 4.327762 5.673042 19 C 6.521855 2.337722 2.341901 4.861447 4.316158 20 C 7.363720 4.107707 2.351667 4.142935 4.603384 21 C 5.810720 3.370354 5.781535 4.225913 1.342661 22 C 1.716612 5.994396 10.117546 5.053981 5.814340 23 C 7.468295 3.589690 1.338742 4.991844 4.858808 24 C 3.983086 7.625250 11.091283 5.126790 6.668642 25 C 7.005974 4.983844 6.182745 4.081636 2.085677 26 C 4.704224 8.717212 12.396078 6.497957 7.813973 27 C 4.970670 8.035798 11.017141 4.839314 6.748353 28 C 6.078994 9.989699 13.496753 7.423087 8.851928 29 C 6.288889 9.399222 12.237377 6.018546 7.924068 30 C 6.759237 10.295645 13.424632 7.217021 8.900601 31 C 8.193567 11.693803 14.689933 8.454180 10.159443 32 H 2.793055 2.401411 6.053983 3.302403 4.046907 33 H 3.272972 3.866166 7.412157 2.532082 2.078995 34 H 3.201760 2.278626 6.433691 3.348216 2.061011 35 H 4.394182 4.992191 6.928175 2.493344 5.182823 36 H 4.823990 3.995737 5.445675 3.096343 5.134608 37 H 3.898100 4.705835 7.069238 3.826667 5.915919 38 H 5.159394 4.537555 6.335160 0.973319 2.545550 39 H 6.413105 4.488340 4.495939 2.344113 3.921002 40 H 6.937552 2.580948 2.606813 5.831342 4.982273 41 H 8.317333 5.190556 2.588443 4.773347 5.437266 42 H 5.662988 2.947712 5.835404 4.871900 2.129291 43 H 2.453563 6.799109 11.075774 6.086015 6.610879 44 H 7.964188 5.983747 6.602391 4.685629 3.126261 45 H 4.431681 8.693569 12.633898 6.992581 8.051838 46 H 4.896164 7.407453 10.088223 3.904018 6.071453 47 H 6.783165 10.854213 14.494492 8.465397 9.768488 48 H 7.114329 9.875755 12.356780 6.181899 8.235066 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032622 2.254814 0.000000 9 N 7.611742 10.911936 12.996109 0.000000 10 C 3.206491 2.970242 4.412243 10.354794 0.000000 11 C 2.485786 4.469590 5.834673 10.038855 1.555997 12 C 3.569788 2.425880 3.601389 10.417828 1.547635 13 C 4.644313 3.297057 4.152873 11.783488 1.531777 14 C 2.988664 5.398577 6.898106 10.051461 2.545149 15 C 1.294750 4.942932 6.468697 8.866098 2.533101 16 C 5.509383 4.078724 4.235906 12.894638 2.562438 17 C 5.449866 3.632765 4.539837 12.152317 2.550115 18 C 1.380113 6.082290 7.829539 6.863216 4.398397 19 C 6.835776 4.971780 4.698891 14.187455 3.855053 20 C 6.786989 4.601469 4.976291 13.505033 3.841219 21 C 6.082174 2.198692 1.321003 12.465595 3.526714 22 C 2.314747 6.482507 7.927571 7.765672 4.756223 23 C 7.360143 5.165647 5.030538 14.438592 4.321718 24 C 2.458449 6.848658 8.758813 5.388414 5.515470 25 C 6.518713 1.322224 1.354964 12.060166 4.072520 26 C 3.738023 8.048947 9.870804 4.831504 6.806516 27 C 2.836382 6.658934 8.752499 4.834542 5.568427 28 C 4.875071 8.933356 10.844087 3.508624 7.908366 29 C 4.220654 7.700034 9.833852 3.510803 6.867611 30 C 5.067735 8.777242 10.827095 2.596135 7.934676 31 C 6.472092 9.932734 12.007840 1.157675 9.263668 32 H 3.327948 4.937276 5.916306 10.937768 2.141639 33 H 3.006877 2.718378 4.206241 9.438087 2.157383 34 H 3.968799 3.301610 3.915500 11.020882 2.200229 35 H 2.738790 5.326834 7.091054 9.249813 2.805834 36 H 4.026965 5.484576 6.791581 11.007363 2.764862 37 H 3.217805 6.406408 7.851364 10.085429 3.493748 38 H 3.786505 2.055912 4.156773 9.704296 1.936180 39 H 5.210813 3.594033 4.926218 11.438417 2.719752 40 H 7.578248 5.772071 5.174882 15.036630 4.716180 41 H 7.525470 5.220687 5.626724 13.909447 4.717078 42 H 6.379068 3.225955 2.153002 13.021813 3.915750 43 H 3.357013 7.311781 8.652286 7.729781 5.766772 44 H 7.255089 2.101720 2.149503 12.309398 4.911041 45 H 4.091176 8.448553 10.111770 5.636387 7.096127 46 H 2.459722 5.889060 8.046425 5.656262 4.778704 47 H 5.841216 9.893416 11.741498 3.485127 8.892305 48 H 4.856242 7.842342 10.040238 3.488462 7.199234 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880433 3.858198 2.488044 0.000000 16 C 3.171042 3.063781 1.393136 3.862191 4.489380 17 C 3.541655 3.664615 1.395375 3.579290 4.885258 18 C 3.669506 4.401304 5.874585 4.267435 2.215918 19 C 4.442848 4.372988 2.449217 4.875417 5.823871 20 C 4.716278 4.820088 2.436296 4.643581 6.140052 21 C 4.798654 2.529242 3.432107 6.006207 5.384729 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055182 5.077908 2.789944 5.175270 6.508504 24 C 4.935917 5.541444 7.011360 5.306233 3.583362 25 C 5.598204 3.471736 4.012751 6.513954 6.175296 26 C 6.157348 6.691179 8.309992 6.564059 4.720328 27 C 5.214334 5.781983 7.010286 5.352244 4.120682 28 C 7.350059 7.825188 9.412486 7.635517 5.970013 29 C 6.577112 7.061070 8.283001 6.617977 5.506421 30 C 7.530211 7.986266 9.400737 7.658881 6.298234 31 C 8.913864 9.322479 10.708516 8.970372 7.718613 32 H 1.095456 2.815512 2.635182 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633801 34 H 2.720571 1.090066 2.898681 4.204958 3.016096 35 H 2.157289 4.159191 3.523906 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442235 2.695898 3.756335 3.746033 39 H 3.721821 3.918867 2.131424 3.557597 4.902514 40 H 5.163582 5.044023 3.425809 5.672592 6.474508 41 H 5.596003 5.740929 3.423491 5.335038 6.995175 42 H 4.941345 2.862579 3.749737 6.234446 5.516276 43 H 4.949678 5.347203 7.150616 5.826817 3.494812 44 H 6.458219 4.454669 4.800697 7.240615 7.035139 45 H 6.334892 6.869318 8.579242 6.860132 4.840878 46 H 4.563481 5.166511 6.154544 4.605465 3.714918 47 H 8.289807 8.737350 10.402411 8.606064 6.867346 48 H 7.047262 7.494778 8.532619 6.957101 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766018 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104556 2.427061 0.000000 21 C 3.394953 4.195751 6.844038 4.125509 4.816334 22 C 6.639140 7.242880 1.368139 7.993700 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899008 7.743030 1.474997 9.247843 9.114457 25 C 4.527836 4.169419 7.365618 5.127896 4.803186 26 C 9.115119 9.104213 2.508727 10.477590 10.471182 27 C 8.082060 7.508616 2.482249 9.381052 8.882696 28 C 10.308613 10.096279 3.779179 11.663072 11.475347 29 C 9.404230 8.678843 3.761689 10.685206 10.040834 30 C 10.438483 9.906794 4.267105 11.757775 11.281182 31 C 11.791816 11.131901 5.705548 13.095936 12.495365 32 H 2.764053 3.830458 4.316203 3.979257 4.793525 33 H 4.121999 4.472103 3.631382 5.449172 5.724152 34 H 2.942717 4.213794 4.647534 4.232426 5.214412 35 H 4.574237 3.785086 4.058062 5.594644 4.950617 36 H 3.412976 2.945397 5.332017 4.188495 3.798589 37 H 4.592681 4.580763 4.295301 5.549307 5.534429 38 H 3.968442 2.870968 4.904320 5.021764 4.184542 39 H 3.353083 1.083707 6.545728 3.872541 2.150234 40 H 2.153774 3.871438 8.645640 1.082586 3.412064 41 H 3.837988 2.167713 8.870507 3.398951 1.083164 42 H 3.325072 4.699097 7.065783 3.989959 5.210839 43 H 7.553119 8.277420 2.212197 8.898668 9.537209 44 H 5.402692 4.690331 8.109740 5.874964 5.208100 45 H 9.241014 9.497504 2.735848 10.605869 10.838468 46 H 7.309106 6.540160 2.667727 8.563897 7.903975 47 H 11.246887 11.131128 4.656919 12.609914 12.508628 48 H 9.742282 8.761494 4.632127 10.968196 10.089468 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762527 8.816472 0.000000 24 C 7.899867 2.538231 9.763687 0.000000 25 C 2.088677 7.687366 5.226498 8.133910 0.000000 26 C 8.985737 3.027863 11.067653 1.400670 9.300723 27 C 8.054646 3.765411 9.706141 1.400365 7.938759 28 C 10.055067 4.409332 12.168894 2.421337 10.166410 29 C 9.230064 4.947535 10.940309 2.420661 8.932962 30 C 10.165387 5.206672 12.111584 2.792280 9.999256 31 C 11.424118 6.621079 13.388473 4.230740 11.113308 32 H 4.774779 4.233520 4.826073 5.696569 5.926727 33 H 3.249332 3.802997 6.104451 4.653490 3.886818 34 H 2.645641 4.415177 5.193473 5.933296 4.133566 35 H 6.317821 4.859052 5.719928 4.845695 6.504866 36 H 5.992157 5.799846 4.319977 6.366722 6.458007 37 H 6.879274 4.684983 5.937873 5.333970 7.534751 38 H 3.772073 5.613338 5.072849 5.600866 3.255330 39 H 4.693292 7.213731 3.374145 7.351657 4.260218 40 H 4.572964 8.508088 2.162195 9.974891 5.821318 41 H 5.656965 9.384780 2.140186 9.782827 5.324191 42 H 1.081181 6.834409 4.883662 8.236878 3.149607 43 H 7.532328 1.079745 9.785390 2.942394 8.471175 44 H 3.132568 8.539996 5.760990 8.749216 1.080316 45 H 9.138166 2.733514 11.313531 2.160887 9.675633 46 H 7.405572 4.024588 8.792385 2.144886 7.173903 47 H 10.932709 5.075907 13.164978 3.406416 11.105833 48 H 9.555014 5.889510 11.091876 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076386 7.523523 8.388892 33 H 5.760572 4.917483 6.853119 6.159316 7.024241 34 H 6.967863 6.392517 8.195964 7.711696 8.523450 35 H 6.165427 4.640021 7.103094 5.822131 6.956031 36 H 7.644269 6.331748 8.697790 7.564946 8.663198 37 H 6.465357 5.532860 7.557268 6.772891 7.691335 38 H 6.941316 5.232783 7.797635 6.318440 7.526722 39 H 8.742530 6.938305 9.626649 8.016549 9.304277 40 H 11.146393 10.215085 12.380343 11.546068 12.563448 41 H 11.163737 9.421675 12.094699 10.501206 11.793705 42 H 9.253026 8.554417 10.402872 9.785278 10.644438 43 H 2.922144 4.302860 4.253106 5.302092 5.281333 44 H 9.922137 8.409864 10.686364 9.294036 10.398792 45 H 1.084805 3.403078 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348115 3.339762 0.000000 34 H 9.900894 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242461 4.689394 0.000000 36 H 9.946362 2.508469 4.738246 4.531341 1.778360 37 H 9.003844 2.491295 4.902256 4.834513 1.775070 38 H 8.704715 4.038027 2.551193 3.500766 3.436630 39 H 10.460678 4.280405 4.511959 4.671560 3.440639 40 H 13.928103 4.518475 6.127565 4.698531 6.484030 41 H 12.944092 5.765791 6.580100 6.222930 5.499911 42 H 11.950378 4.682604 3.642113 2.538436 6.704327 43 H 6.624266 5.171129 4.619703 5.177145 5.921572 44 H 11.423845 6.866485 4.775615 5.185166 7.119673 45 H 4.588547 6.831621 5.976375 6.978684 6.622305 46 H 4.604824 5.577372 4.406106 5.887843 3.796943 47 H 2.671637 8.955059 7.753318 9.040016 8.118683 48 H 2.672688 8.057877 6.640637 8.249655 6.050703 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792832 0.000000 39 H 3.058453 4.609615 2.411442 0.000000 40 H 5.016270 6.225304 5.995518 4.955059 0.000000 41 H 4.446371 6.218216 4.747152 2.505784 4.295408 42 H 6.217083 6.996821 4.581949 5.353526 4.200129 43 H 6.845623 5.663568 6.590802 8.268674 9.346270 44 H 7.142185 8.295277 3.774002 4.624589 6.596613 45 H 7.947783 6.665683 7.467774 9.247808 11.186754 46 H 5.509395 4.938298 4.305952 5.913590 9.449610 47 H 9.680455 8.464400 8.834289 10.687368 13.290150 48 H 7.817159 7.195431 6.406382 7.993909 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426371 7.483068 0.000000 44 H 5.531128 4.165461 9.326981 0.000000 45 H 11.601964 9.283006 2.275967 10.376358 0.000000 46 H 8.397894 7.972749 4.767851 7.614243 4.292867 47 H 13.148653 11.233824 4.712738 11.635840 2.464323 48 H 10.445769 10.201578 6.321602 9.276741 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187056724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3624 781. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2889 1272. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000076 -0.000003000 -0.000001821 2 9 0.000000089 -0.000002330 -0.000001042 3 9 0.000000020 0.000001169 -0.000001169 4 8 0.000000014 0.000001544 0.000000371 5 7 -0.000000595 -0.000001324 0.000002017 6 7 -0.000000019 -0.000000119 -0.000000934 7 7 0.000000134 0.000000116 0.000003181 8 7 -0.000000354 -0.000001267 0.000004029 9 7 -0.000000111 0.000002447 0.000001255 10 6 -0.000000024 0.000000060 0.000000048 11 6 0.000000104 -0.000000348 -0.000001737 12 6 -0.000000032 -0.000001306 0.000001009 13 6 -0.000000084 0.000000368 -0.000000429 14 6 0.000000141 0.000000864 -0.000002834 15 6 0.000000310 -0.000001095 -0.000001320 16 6 0.000000133 -0.000000845 -0.000000682 17 6 0.000000053 0.000001828 -0.000000370 18 6 -0.000000113 -0.000001100 -0.000000976 19 6 -0.000000032 -0.000000626 -0.000001162 20 6 0.000000007 0.000002139 -0.000000538 21 6 0.000000173 -0.000001746 0.000003100 22 6 0.000000129 -0.000002675 -0.000001127 23 6 0.000000205 0.000000916 -0.000000849 24 6 0.000000087 -0.000000322 -0.000000407 25 6 -0.000000334 0.000000028 0.000004548 26 6 0.000000205 -0.000000996 -0.000000581 27 6 -0.000000025 0.000001332 -0.000000189 28 6 -0.000000243 -0.000000421 0.000000036 29 6 0.000000025 0.000001948 0.000000581 30 6 0.000000102 0.000001163 0.000000247 31 6 0.000000002 0.000002288 0.000000891 32 1 0.000000053 -0.000001321 -0.000002152 33 1 -0.000000137 -0.000001275 0.000001410 34 1 -0.000000111 -0.000002491 0.000000590 35 1 0.000000197 0.000001942 -0.000002280 36 1 0.000000227 0.000001422 -0.000002982 37 1 0.000000255 0.000000679 -0.000003931 38 1 -0.000000055 0.000001508 0.000001595 39 1 0.000000036 0.000002790 0.000000118 40 1 0.000000099 -0.000001572 -0.000001362 41 1 0.000000080 0.000003305 -0.000000371 42 1 -0.000000294 -0.000002907 0.000002341 43 1 0.000000061 -0.000003572 -0.000001152 44 1 -0.000000352 0.000000979 0.000005130 45 1 0.000000030 -0.000002267 -0.000000940 46 1 0.000000053 0.000001838 0.000000110 47 1 0.000000018 -0.000000950 -0.000000130 48 1 -0.000000048 0.000003202 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001478 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 0.000000074 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.41D-11 DEPred=-1.86D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.28080076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87122 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 0.00000 0.00000 0.00000 0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 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0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.093746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571583 2.611209 2 9 0 -3.549518 -0.897140 1.751073 3 9 0 -6.947295 -0.978520 -1.464772 4 8 0 -0.786412 0.288443 -1.238366 5 7 0 -2.180523 2.002253 0.773489 6 7 0 1.563256 -1.046935 0.241364 7 7 0 -1.974243 2.736712 -0.338697 8 7 0 -3.798865 3.473456 0.762280 9 7 0 8.678227 0.816121 -1.719457 10 6 0 -1.504054 -0.188473 -0.127712 11 6 0 -0.870762 -1.550158 0.279573 12 6 0 -1.369834 0.828199 1.031398 13 6 0 -2.977508 -0.400396 -0.488773 14 6 0 -0.778385 -2.495460 -0.920807 15 6 0 0.492170 -1.365276 0.895436 16 6 0 -3.933656 -0.749690 0.462333 17 6 0 -3.426578 -0.254414 -1.801822 18 6 0 2.659911 -0.941225 1.072558 19 6 0 -5.271455 -0.949383 0.170836 20 6 0 -4.760811 -0.446778 -2.148056 21 6 0 -3.278471 2.444673 1.407141 22 6 0 2.403258 -1.186821 2.393776 23 6 0 -5.659419 -0.790776 -1.151146 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968129 3.607887 -0.299667 26 6 0 5.148912 -0.668112 1.227475 27 6 0 4.018644 -0.123156 -0.836936 28 6 0 6.363536 -0.309300 0.665092 29 6 0 5.229493 0.236592 -1.409439 30 6 0 6.405822 0.145863 -0.657928 31 6 0 7.664672 0.517226 -1.246616 32 1 0 -1.528610 -1.982818 1.041193 33 1 0 -0.322143 1.130787 1.103928 34 1 0 -1.694222 0.405372 1.982310 35 1 0 -0.109017 -2.071955 -1.670138 36 1 0 -1.764319 -2.646626 -1.366340 37 1 0 -0.385592 -3.463919 -0.603921 38 1 0 -1.010271 1.228979 -1.350742 39 1 0 -2.700465 0.008108 -2.562258 40 1 0 -5.980411 -1.215615 0.944460 41 1 0 -5.107683 -0.334429 -3.168008 42 1 0 -3.645431 1.993845 2.318758 43 1 0 3.080919 -1.154962 3.233782 44 1 0 -3.090141 4.364766 -1.060805 45 1 0 5.128705 -1.036358 2.247666 46 1 0 3.098651 -0.057612 -1.406052 47 1 0 7.280434 -0.384412 1.238754 48 1 0 5.271329 0.588671 -2.434081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430959 0.000000 3 F 8.725206 4.679014 0.000000 4 O 4.541216 4.239943 6.293881 0.000000 5 N 4.970447 3.352059 6.051193 2.988019 0.000000 6 N 2.561594 5.333116 8.680153 3.081196 4.857632 7 N 5.886848 4.478115 6.308901 2.866072 1.348681 8 N 7.036563 4.487983 5.890031 4.818897 2.187143 9 N 9.348778 12.825662 15.730306 9.491537 11.204202 10 C 3.804041 2.866350 5.660457 1.405707 2.463545 11 C 2.836564 3.125298 6.347736 2.385730 3.818253 12 C 3.567241 2.871541 6.372061 2.404900 1.449875 13 C 4.983472 2.364501 4.128681 2.416049 2.828642 14 C 3.955742 4.168064 6.375928 2.801967 5.006601 15 C 1.746457 4.157705 7.814461 2.987084 4.300978 16 C 5.213293 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753662 3.643821 18 C 2.536445 6.246546 9.936692 4.327770 5.673034 19 C 6.521840 2.337722 2.341901 4.861448 4.316157 20 C 7.363718 4.107707 2.351667 4.142938 4.603375 21 C 5.810721 3.370381 5.781557 4.225919 1.342661 22 C 1.716613 5.994374 10.117540 5.053993 5.814342 23 C 7.468286 3.589690 1.338743 4.991846 4.858802 24 C 3.983087 7.625231 11.091287 5.126797 6.668630 25 C 7.005983 4.983856 6.182747 4.081636 2.085677 26 C 4.704224 8.717184 12.396078 6.497956 7.813934 27 C 4.970673 8.035791 11.017152 4.839331 6.748371 28 C 6.078994 9.989673 13.496755 7.423085 8.851891 29 C 6.288892 9.399214 12.237390 6.018559 7.924081 30 C 6.759239 10.295628 13.424640 7.217026 8.900588 31 C 8.193569 11.693787 14.689943 8.454184 10.159429 32 H 2.793052 2.401395 6.053975 3.302404 4.046906 33 H 3.272988 3.866166 7.412155 2.532081 2.078995 34 H 3.201763 2.278625 6.433685 3.348215 2.061011 35 H 4.394179 4.992187 6.928190 2.493345 5.182820 36 H 4.823986 3.995736 5.445686 3.096338 5.134606 37 H 3.898092 4.705824 7.069244 3.826668 5.915917 38 H 5.159405 4.537556 6.335164 0.973319 2.545545 39 H 6.413115 4.488339 4.495939 2.344116 3.920990 40 H 6.937531 2.580948 2.606814 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773350 5.437256 42 H 5.662985 2.947754 5.835439 4.871911 2.129291 43 H 2.453563 6.799088 11.075766 6.086030 6.610886 44 H 7.964200 5.983756 6.602388 4.685628 3.126261 45 H 4.431680 8.693535 12.633896 6.992576 8.051781 46 H 4.896169 7.407456 10.088238 3.904048 6.071501 47 H 6.783163 10.854181 14.494492 8.465392 9.768436 48 H 7.114333 9.875753 12.356797 6.181917 8.235097 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911933 12.996087 0.000000 10 C 3.206488 2.970235 4.412252 10.354792 0.000000 11 C 2.485787 4.469584 5.834680 10.038854 1.555997 12 C 3.569775 2.425880 3.601389 10.417816 1.547634 13 C 4.644314 3.297045 4.152890 11.783491 1.531778 14 C 2.988669 5.398569 6.898118 10.051463 2.545149 15 C 1.294749 4.942932 6.468697 8.866098 2.533103 16 C 5.509376 4.078718 4.235929 12.894633 2.562437 17 C 5.449875 3.632746 4.539849 12.152331 2.550116 18 C 1.380113 6.082290 7.829525 6.863217 4.398397 19 C 6.835771 4.971773 4.698918 14.187454 3.855052 20 C 6.786997 4.601450 4.976307 13.505049 3.841220 21 C 6.082161 2.198692 1.321003 12.465570 3.526724 22 C 2.314747 6.482517 7.927565 7.765675 4.756226 23 C 7.360145 5.165633 5.030561 14.438601 4.321718 24 C 2.458449 6.848655 8.758795 5.388414 5.515469 25 C 6.518706 1.322225 1.354964 12.060156 4.072521 26 C 3.738028 8.048916 9.870749 4.831504 6.806507 27 C 2.836377 6.658963 8.752517 4.834542 5.568435 28 C 4.875073 8.933328 10.844034 3.508624 7.908357 29 C 4.220650 7.700058 9.833864 3.510803 6.867617 30 C 5.067735 8.777238 10.827073 2.596135 7.934674 31 C 6.472091 9.932730 12.007816 1.157675 9.263666 32 H 3.327948 4.937271 5.916314 10.937768 2.141638 33 H 3.006862 2.718381 4.206235 9.438071 2.157383 34 H 3.968785 3.301610 3.915499 11.020866 2.200229 35 H 2.738795 5.326826 7.091066 9.249815 2.805835 36 H 4.026969 5.484564 6.791598 11.007365 2.764861 37 H 3.217814 6.406401 7.851376 10.085434 3.493748 38 H 3.786506 2.055902 4.156777 9.704298 1.936180 39 H 5.210828 3.594008 4.926222 11.438437 2.719753 40 H 7.578239 5.772067 5.174913 15.036625 4.716179 41 H 7.525483 5.220665 5.626736 13.909471 4.717080 42 H 6.379054 3.225955 2.153001 13.021781 3.915765 43 H 3.357013 7.311798 8.652282 7.729787 5.766777 44 H 7.255084 2.101720 2.149503 12.309394 4.911040 45 H 4.091185 8.448503 10.111691 5.636386 7.096114 46 H 2.459711 5.889121 8.046480 5.656262 4.778721 47 H 5.841220 9.893372 11.741424 3.485128 8.892292 48 H 4.856235 7.842387 10.040275 3.488463 7.199244 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880430 3.858199 2.488045 0.000000 16 C 3.171036 3.063780 1.393136 3.862192 4.489372 17 C 3.541659 3.664611 1.395375 3.579302 4.885264 18 C 3.669507 4.401295 5.874585 4.267438 2.215918 19 C 4.442843 4.372986 2.449217 4.875420 5.823864 20 C 4.716281 4.820084 2.436296 4.643593 6.140056 21 C 4.798661 2.529242 3.432126 6.006220 5.384727 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055181 5.077905 2.789943 5.175278 6.508503 24 C 4.935917 5.541431 7.011361 5.306238 3.583362 25 C 5.598205 3.471735 4.012752 6.513957 6.175297 26 C 6.157353 6.691146 8.309987 6.564081 4.720331 27 C 5.214329 5.781993 7.010294 5.352228 4.120679 28 C 7.350063 7.825158 9.412481 7.635535 5.970015 29 C 6.577107 7.061076 8.283009 6.617964 5.506419 30 C 7.530211 7.986253 9.400739 7.658885 6.298235 31 C 8.913864 9.322465 10.708518 8.970375 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454299 4.178203 2.633800 34 H 2.720570 1.090066 2.898678 4.204958 3.016090 35 H 2.157289 4.159188 3.523914 1.090369 2.728185 36 H 2.170188 4.240186 2.699537 1.092437 3.442273 37 H 2.162967 4.697368 4.014531 1.092069 2.724489 38 H 3.225057 2.442232 2.695899 3.756335 3.746038 39 H 3.721829 3.918863 2.131424 3.557613 4.902525 40 H 5.163575 5.044021 3.425809 5.672592 6.474497 41 H 5.596008 5.740925 3.423491 5.335053 6.995182 42 H 4.941358 2.862581 3.749765 6.234468 5.516274 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035141 45 H 6.334903 6.869272 8.579233 6.860169 4.840885 46 H 4.563471 5.166545 6.154560 4.605428 3.714913 47 H 8.289813 8.737309 10.402403 8.606090 6.867349 48 H 7.047254 7.494796 8.532631 6.957075 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766027 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391783 8.104563 2.427061 0.000000 21 C 3.394979 4.195765 6.844022 4.125537 4.816351 22 C 6.639129 7.242887 1.368139 7.993689 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743040 1.474997 9.247837 9.114467 25 C 4.527843 4.169414 7.365613 5.127903 4.803182 26 C 9.115105 9.104219 2.508728 10.477578 10.471189 27 C 8.082062 7.508633 2.482250 9.381056 8.882713 28 C 10.308599 10.096287 3.779179 11.663062 11.475356 29 C 9.404232 8.678860 3.761690 10.685210 10.040852 30 C 10.438477 9.906806 4.267106 11.757773 11.281197 31 C 11.791811 11.131914 5.705549 13.095935 12.495380 32 H 2.764042 3.830456 4.316203 3.979246 4.793521 33 H 4.121998 4.472101 3.631372 5.449171 5.724149 34 H 2.942713 4.213790 4.647520 4.232422 5.214407 35 H 4.574241 3.785104 4.058065 5.594651 4.950636 36 H 3.412981 2.945408 5.332020 4.188502 3.798601 37 H 4.592678 4.580773 4.295306 5.549306 5.534440 38 H 3.968444 2.870969 4.904325 5.021767 4.184545 39 H 3.353083 1.083707 6.545744 3.872542 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870520 3.398951 1.083164 42 H 3.325111 4.699121 7.065762 3.990001 5.210866 43 H 7.553107 8.277427 2.212197 8.898654 9.537212 44 H 5.402696 4.690321 8.109740 5.874968 5.208090 45 H 9.240995 9.497508 2.735850 10.605854 10.838473 46 H 7.309116 6.540182 2.667728 8.563908 7.903997 47 H 11.246870 11.131132 4.656919 12.609900 12.508635 48 H 9.742288 8.761515 4.632128 10.968204 10.089490 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762550 8.816467 0.000000 24 C 7.899845 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226500 8.133902 0.000000 26 C 8.985682 3.027859 11.067651 1.400670 9.300681 27 C 8.054658 3.765417 9.706151 1.400365 7.938787 28 C 10.055014 4.409331 12.168895 2.421337 10.166370 29 C 9.230070 4.947540 10.940320 2.420662 8.932985 30 C 10.165361 5.206675 12.111590 2.792281 9.999246 31 C 11.424091 6.621081 13.388480 4.230741 11.113296 32 H 4.774789 4.233518 4.826065 5.696569 5.926727 33 H 3.249324 3.803002 6.104448 4.653475 3.886817 34 H 2.645640 4.415169 5.193468 5.933279 4.133565 35 H 6.317833 4.859052 5.719942 4.845699 6.504869 36 H 5.992177 5.799846 4.319988 6.366726 6.458009 37 H 6.879286 4.684981 5.937878 5.333977 7.534753 38 H 3.772076 5.613348 5.072852 5.600868 3.255329 39 H 4.693300 7.213745 3.374146 7.351675 4.260207 40 H 4.572993 8.508070 2.162196 9.974880 5.821329 41 H 5.656979 9.384788 2.140186 9.782843 5.324183 42 H 1.081181 6.834391 4.883697 8.236851 3.149606 43 H 7.532319 1.079745 9.785384 2.942397 8.471184 44 H 3.132568 8.540004 5.760987 8.749212 1.080316 45 H 9.138089 2.733506 11.313526 2.160888 9.675569 46 H 7.405618 4.024597 8.792401 2.144887 7.173966 47 H 10.932637 5.075903 13.164975 3.406416 11.105774 48 H 9.555041 5.889517 11.091892 3.405840 9.031060 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760533 4.917496 6.853082 6.159323 7.024225 34 H 6.967827 6.392521 8.195931 7.711697 8.523433 35 H 6.165448 4.640003 7.103111 5.822116 6.956034 36 H 7.644290 6.331733 8.697807 7.564933 8.663201 37 H 6.465391 5.532838 7.557297 6.772874 7.691343 38 H 6.941303 5.232806 7.797623 6.318459 7.526724 39 H 8.742544 6.938328 9.626664 8.016572 9.304296 40 H 11.146375 10.215084 12.380326 11.546068 12.563441 41 H 11.163751 9.421697 12.094715 10.501229 11.793726 42 H 9.252966 8.554423 10.402813 9.785278 10.644406 43 H 2.922137 4.302871 4.253103 5.302102 5.281338 44 H 9.922100 8.409898 10.686329 9.294066 10.398787 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348098 3.339766 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531343 1.778360 37 H 9.003851 2.491295 4.902254 4.834512 1.775070 38 H 8.704716 4.038027 2.551189 3.500764 3.436632 39 H 10.460698 4.280407 4.511956 4.671556 3.440661 40 H 13.928096 4.518461 6.127563 4.698526 6.484035 41 H 12.944115 5.765789 6.580098 6.222925 5.499934 42 H 11.950344 4.682622 3.642104 2.538436 6.704345 43 H 6.624272 5.171126 4.619713 5.177141 5.921570 44 H 11.423839 6.866483 4.775615 5.185165 7.119674 45 H 4.588547 6.831633 5.976320 6.978634 6.622340 46 H 4.604824 5.577362 4.406147 5.887868 3.796901 47 H 2.671639 8.955065 7.753269 9.039972 8.118709 48 H 2.672689 8.057869 6.640657 8.249667 6.050675 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058464 4.609630 2.411442 0.000000 40 H 5.016276 6.225299 5.995522 4.955059 0.000000 41 H 4.446385 6.218230 4.747155 2.505785 4.295409 42 H 6.217113 6.996840 4.581955 5.353543 4.200173 43 H 6.845620 5.663563 6.590816 8.268688 9.346249 44 H 7.142183 8.295277 3.774001 4.624572 6.596620 45 H 7.947817 6.665739 7.467752 9.247821 11.186731 46 H 5.509361 4.938248 4.305998 5.913619 9.449617 47 H 9.680480 8.464442 8.834269 10.687381 13.290129 48 H 7.817133 7.195397 6.406413 7.993935 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137070 0.000000 43 H 10.426379 7.483050 0.000000 44 H 5.531113 4.165460 9.326995 0.000000 45 H 11.601977 9.282923 2.275944 10.376297 0.000000 46 H 8.397918 7.972787 4.767866 7.614314 4.292868 47 H 13.148669 11.233746 4.712729 11.635785 2.464320 48 H 10.445796 10.201598 6.321615 9.276797 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185294386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3146 598. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000112 -0.000003003 -0.000001620 2 9 -0.000000028 -0.000002320 -0.000000848 3 9 0.000000154 0.000001176 -0.000001135 4 8 -0.000000032 0.000001159 0.000000448 5 7 0.000000277 -0.000001077 0.000002926 6 7 0.000000222 -0.000000284 -0.000001131 7 7 -0.000000445 0.000000374 0.000003393 8 7 -0.000000076 -0.000001043 0.000003899 9 7 0.000000088 0.000002778 0.000001205 10 6 0.000000084 -0.000000084 -0.000000248 11 6 0.000000051 -0.000000434 -0.000001676 12 6 -0.000000023 -0.000001332 0.000001190 13 6 0.000000124 0.000000290 -0.000000477 14 6 0.000000198 0.000001131 -0.000002749 15 6 -0.000000193 -0.000000981 -0.000001505 16 6 -0.000000055 -0.000000844 -0.000001074 17 6 0.000000091 0.000001807 -0.000000073 18 6 0.000000185 -0.000001049 -0.000000871 19 6 0.000000109 -0.000000596 -0.000001031 20 6 0.000000088 0.000002125 -0.000000439 21 6 -0.000000513 -0.000001982 0.000002602 22 6 -0.000000013 -0.000002555 -0.000001365 23 6 -0.000000004 0.000000904 -0.000000916 24 6 -0.000000176 -0.000000265 -0.000000632 25 6 -0.000000589 0.000000339 0.000004187 26 6 -0.000000089 -0.000001149 -0.000000565 27 6 0.000000086 0.000001236 0.000000236 28 6 0.000000280 -0.000000233 -0.000000396 29 6 -0.000000008 0.000002058 0.000000574 30 6 0.000000009 0.000001286 0.000000536 31 6 -0.000000276 0.000001676 0.000000955 32 1 0.000000202 -0.000001341 -0.000002294 33 1 -0.000000112 -0.000001375 0.000001466 34 1 -0.000000054 -0.000002385 0.000000528 35 1 0.000000170 0.000001902 -0.000002315 36 1 0.000000215 0.000001450 -0.000003002 37 1 0.000000271 0.000000615 -0.000003916 38 1 -0.000000106 0.000001426 0.000001473 39 1 0.000000055 0.000002761 0.000000056 40 1 0.000000037 -0.000001551 -0.000001438 41 1 0.000000069 0.000003284 -0.000000373 42 1 -0.000000154 -0.000003087 0.000002420 43 1 0.000000005 -0.000003558 -0.000001142 44 1 -0.000000245 0.000000936 0.000005198 45 1 0.000000025 -0.000002341 -0.000000956 46 1 0.000000033 0.000001894 0.000000155 47 1 -0.000000051 -0.000000978 -0.000000229 48 1 0.000000003 0.000003240 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005198 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000104 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.64D-11 DEPred=-2.09D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.13804124D-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: 0.24101 0.75899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.968837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571558 2.611220 2 9 0 -3.549525 -0.897132 1.751076 3 9 0 -6.947288 -0.978529 -1.464784 4 8 0 -0.786408 0.288445 -1.238357 5 7 0 -2.180529 2.002258 0.773491 6 7 0 1.563258 -1.046934 0.241368 7 7 0 -1.974245 2.736717 -0.338695 8 7 0 -3.798889 3.473442 0.762259 9 7 0 8.678230 0.816109 -1.719466 10 6 0 -1.504054 -0.188469 -0.127704 11 6 0 -0.870760 -1.550153 0.279584 12 6 0 -1.369839 0.828206 1.031403 13 6 0 -2.977506 -0.400396 -0.488770 14 6 0 -0.778383 -2.495458 -0.920792 15 6 0 0.492173 -1.365266 0.895445 16 6 0 -3.933657 -0.749688 0.462333 17 6 0 -3.426571 -0.254419 -1.801821 18 6 0 2.659915 -0.941219 1.072561 19 6 0 -5.271455 -0.949383 0.170831 20 6 0 -4.760801 -0.446787 -2.148060 21 6 0 -3.278492 2.444665 1.407126 22 6 0 2.403262 -1.186800 2.393782 23 6 0 -5.659414 -0.790782 -1.151154 24 6 0 3.963372 -0.574836 0.487431 25 6 0 -2.968141 3.607881 -0.299678 26 6 0 5.148922 -0.668160 1.227457 27 6 0 4.018640 -0.123113 -0.836923 28 6 0 6.363546 -0.309352 0.665071 29 6 0 5.229488 0.236632 -1.409428 30 6 0 6.405825 0.145855 -0.657933 31 6 0 7.664675 0.517215 -1.246624 32 1 0 -1.528607 -1.982810 1.041207 33 1 0 -0.322148 1.130797 1.103935 34 1 0 -1.694227 0.405381 1.982316 35 1 0 -0.109018 -2.071956 -1.670125 36 1 0 -1.764318 -2.646628 -1.366323 37 1 0 -0.385589 -3.463915 -0.603902 38 1 0 -1.010270 1.228980 -1.350737 39 1 0 -2.700456 0.008101 -2.562256 40 1 0 -5.980414 -1.215613 0.944453 41 1 0 -5.107669 -0.334442 -3.168014 42 1 0 -3.645458 1.993832 2.318739 43 1 0 3.080924 -1.154930 3.233786 44 1 0 -3.090151 4.364758 -1.060818 45 1 0 5.128720 -1.036444 2.247634 46 1 0 3.098642 -0.057534 -1.406025 47 1 0 7.280451 -0.384501 1.238719 48 1 0 5.271320 0.588745 -2.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541209 4.239943 6.293880 0.000000 5 N 4.970443 3.352057 6.051194 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081194 4.857641 7 N 5.886841 4.478114 6.308905 2.866075 1.348681 8 N 7.036562 4.487968 5.890007 4.818891 2.187143 9 N 9.348776 12.825671 15.730301 9.491536 11.204215 10 C 3.804038 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567237 2.871541 6.372062 2.404900 1.449875 13 C 4.983473 2.364500 4.128681 2.416049 2.828643 14 C 3.955745 4.168063 6.375922 2.801968 5.006602 15 C 1.746458 4.157712 7.814462 2.987079 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612654 3.610177 2.753662 3.643823 18 C 2.536445 6.246556 9.936692 4.327765 5.673041 19 C 6.521848 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603377 21 C 5.810721 3.370366 5.781539 4.225914 1.342661 22 C 1.716613 5.994385 10.117543 5.053986 5.814343 23 C 7.468291 3.589690 1.338742 4.991846 4.858803 24 C 3.983086 7.625241 11.091285 5.126793 6.668641 25 C 7.005979 4.983848 6.182737 4.081634 2.085677 26 C 4.704224 8.717200 12.396079 6.497959 7.813967 27 C 4.970671 8.035793 11.017146 4.839320 6.748358 28 C 6.078994 9.989688 13.496754 7.423089 8.851922 29 C 6.288890 9.399217 12.237383 6.018551 7.924073 30 C 6.759238 10.295637 13.424636 7.217024 8.900601 31 C 8.193567 11.693796 14.689939 8.454183 10.159442 32 H 2.793055 2.401400 6.053979 3.302404 4.046905 33 H 3.272981 3.866167 7.412155 2.532080 2.078995 34 H 3.201761 2.278627 6.433689 3.348215 2.061011 35 H 4.394181 4.992186 6.928180 2.493346 5.182822 36 H 4.823989 3.995732 5.445679 3.096343 5.134606 37 H 3.898097 4.705825 7.069240 3.826669 5.915917 38 H 5.159398 4.537555 6.335162 0.973319 2.545547 39 H 6.413111 4.488339 4.495939 2.344116 3.920994 40 H 6.937542 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190556 2.588443 4.773349 5.437258 42 H 5.662987 2.947731 5.835414 4.871904 2.129291 43 H 2.453563 6.799099 11.075771 6.086021 6.610884 44 H 7.964194 5.983749 6.602379 4.685625 3.126261 45 H 4.431681 8.693556 12.633897 6.992582 8.051828 46 H 4.896165 7.407451 10.088230 3.904026 6.071464 47 H 6.783164 10.854201 14.494493 8.465398 9.768480 48 H 7.114330 9.875752 12.356788 6.181905 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611742 10.911942 12.996109 0.000000 10 C 3.206490 2.970238 4.412244 10.354795 0.000000 11 C 2.485787 4.469586 5.834673 10.038855 1.555997 12 C 3.569785 2.425880 3.601388 10.417826 1.547634 13 C 4.644314 3.297049 4.152874 11.783491 1.531777 14 C 2.988665 5.398572 6.898107 10.051462 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078720 4.235911 12.894637 2.562437 17 C 5.449871 3.632752 4.539832 12.152325 2.550115 18 C 1.380113 6.082293 7.829537 6.863216 4.398397 19 C 6.835773 4.971775 4.698895 14.187455 3.855052 20 C 6.786993 4.601456 4.976286 13.505042 3.841220 21 C 6.082171 2.198692 1.321003 12.465591 3.526717 22 C 2.314747 6.482514 7.927572 7.765673 4.756225 23 C 7.360144 5.165638 5.030538 14.438598 4.321718 24 C 2.458449 6.848662 8.758812 5.388414 5.515471 25 C 6.518713 1.322224 1.354964 12.060171 4.072518 26 C 3.738024 8.048946 9.870795 4.831504 6.806515 27 C 2.836381 6.658944 8.752505 4.834542 5.568430 28 C 4.875071 8.933356 10.844080 3.508624 7.908365 29 C 4.220653 7.700043 9.833857 3.510803 6.867613 30 C 5.067736 8.777246 10.827094 2.596135 7.934677 31 C 6.472092 9.932739 12.007839 1.157675 9.263669 32 H 3.327948 4.937272 5.916306 10.937768 2.141638 33 H 3.006874 2.718379 4.206240 9.438084 2.157383 34 H 3.968794 3.301610 3.915500 11.020878 2.200229 35 H 2.738792 5.326830 7.091056 9.249814 2.805835 36 H 4.026966 5.484569 6.791583 11.007364 2.764862 37 H 3.217807 6.406403 7.851365 10.085430 3.493748 38 H 3.786506 2.055906 4.156773 9.704300 1.936180 39 H 5.210821 3.594016 4.926210 11.438429 2.719753 40 H 7.578243 5.772069 5.174890 15.036629 4.716179 41 H 7.525477 5.220672 5.626716 13.909460 4.717079 42 H 6.379064 3.225955 2.153002 13.021805 3.915755 43 H 3.357013 7.311790 8.652288 7.729782 5.766774 44 H 7.255090 2.101720 2.149503 12.309408 4.911037 45 H 4.091177 8.448548 10.111756 5.636387 7.096125 46 H 2.459720 5.889076 8.046438 5.656262 4.778708 47 H 5.841217 9.893413 11.741486 3.485127 8.892303 48 H 4.856241 7.842356 10.040249 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215918 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716280 4.820085 2.436296 4.643587 6.140054 21 C 4.798655 2.529242 3.432111 6.006210 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055181 5.077906 2.789944 5.175273 6.508503 24 C 4.935917 5.541441 7.011361 5.306235 3.583362 25 C 5.598202 3.471735 4.012746 6.513952 6.175296 26 C 6.157349 6.691172 8.309991 6.564064 4.720328 27 C 5.214333 5.781985 7.010289 5.352241 4.120682 28 C 7.350060 7.825182 9.412486 7.635521 5.970013 29 C 6.577111 7.061071 8.283004 6.617975 5.506421 30 C 7.530211 7.986264 9.400739 7.658882 6.298234 31 C 8.913864 9.322476 10.708518 8.970373 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454299 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442233 2.695898 3.756336 3.746035 39 H 3.721827 3.918864 2.131424 3.557608 4.902520 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941349 2.862580 3.749746 6.234453 5.516275 43 H 4.949678 5.347205 7.150616 5.826816 3.494812 44 H 6.458215 4.454668 4.800689 7.240611 7.035140 45 H 6.334894 6.869309 8.579240 6.860139 4.840879 46 H 4.563479 5.166518 6.154549 4.605458 3.714917 47 H 8.289808 8.737342 10.402410 8.606069 6.867347 48 H 7.047261 7.494781 8.532624 6.957096 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394962 4.195751 6.844035 4.125517 4.816335 22 C 6.639134 7.242884 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527835 4.169407 7.365620 5.127894 4.803174 26 C 9.115114 9.104218 2.508727 10.477586 10.471186 27 C 8.082060 7.508624 2.482249 9.381053 8.882705 28 C 10.308608 10.096285 3.779179 11.663069 11.475352 29 C 9.404230 8.678851 3.761690 10.685207 10.040843 30 C 10.438481 9.906801 4.267105 11.757775 11.281190 31 C 11.791814 11.131909 5.705548 13.095936 12.495373 32 H 2.764046 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472100 3.631382 5.449171 5.724149 34 H 2.942716 4.213792 4.647530 4.232425 5.214410 35 H 4.574236 3.785094 4.058063 5.594645 4.950625 36 H 3.412975 2.945404 5.332018 4.188495 3.798596 37 H 4.592677 4.580769 4.295302 5.549304 5.534435 38 H 3.968443 2.870968 4.904323 5.021766 4.184544 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325087 4.699103 7.065777 3.989974 5.210845 43 H 7.553113 8.277424 2.212197 8.898662 9.537211 44 H 5.402689 4.690316 8.109744 5.874959 5.208083 45 H 9.241007 9.497508 2.735848 10.605863 10.838471 46 H 7.309108 6.540169 2.667728 8.563900 7.903985 47 H 11.246882 11.131132 4.656919 12.609909 12.508633 48 H 9.742283 8.761504 4.632127 10.968199 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762532 8.816470 0.000000 24 C 7.899862 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226491 8.133913 0.000000 26 C 8.985726 3.027862 11.067653 1.400670 9.300719 27 C 8.054649 3.765412 9.706145 1.400365 7.938769 28 C 10.055056 4.409332 12.168896 2.421337 10.166407 29 C 9.230066 4.947536 10.940314 2.420662 8.932972 30 C 10.165382 5.206673 12.111587 2.792281 9.999260 31 C 11.424113 6.621079 13.388477 4.230740 11.113312 32 H 4.774781 4.233519 4.826069 5.696569 5.926724 33 H 3.249329 3.803002 6.104449 4.653488 3.886818 34 H 2.645641 4.415174 5.193472 5.933290 4.133565 35 H 6.317825 4.859052 5.719933 4.845697 6.504864 36 H 5.992163 5.799846 4.319981 6.366724 6.458004 37 H 6.879277 4.684982 5.937875 5.333971 7.534748 38 H 3.772073 5.613342 5.072851 5.600869 3.255327 39 H 4.693290 7.213739 3.374145 7.351667 4.260203 40 H 4.572974 8.508079 2.162195 9.974886 5.821319 41 H 5.656964 9.384784 2.140186 9.782835 5.324176 42 H 1.081181 6.834403 4.883672 8.236871 3.149607 43 H 7.532326 1.079745 9.785387 2.942395 8.471182 44 H 3.132568 8.540003 5.760978 8.749221 1.080316 45 H 9.138150 2.733512 11.313529 2.160887 9.675625 46 H 7.405583 4.024590 8.792392 2.144887 7.173919 47 H 10.932694 5.075906 13.164978 3.406416 11.105827 48 H 9.555020 5.889512 11.091884 3.405840 9.031028 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523522 8.388892 33 H 5.760565 4.917486 6.853112 6.159317 7.024238 34 H 6.967854 6.392516 8.195956 7.711694 8.523445 35 H 6.165432 4.640019 7.103098 5.822129 6.956033 36 H 7.644274 6.331746 8.697793 7.564944 8.663200 37 H 6.465364 5.532855 7.557274 6.772888 7.691337 38 H 6.941316 5.232790 7.797635 6.318447 7.526726 39 H 8.742538 6.938317 9.626658 8.016561 9.304288 40 H 11.146386 10.215084 12.380336 11.546068 12.563445 41 H 11.163745 9.421686 12.094708 10.501218 11.793716 42 H 9.253011 8.554417 10.402857 9.785277 10.644430 43 H 2.922142 4.302863 4.253106 5.302094 5.281334 44 H 9.922137 8.409877 10.686365 9.294050 10.398799 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339764 0.000000 34 H 9.900889 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242459 4.689394 0.000000 36 H 9.946364 2.508469 4.738246 4.531342 1.778360 37 H 9.003845 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551189 3.500765 3.436632 39 H 10.460689 4.280408 4.511956 4.671559 3.440651 40 H 13.928100 4.518466 6.127565 4.698530 6.484029 41 H 12.944104 5.765791 6.580098 6.222928 5.499922 42 H 11.950369 4.682609 3.642110 2.538437 6.704333 43 H 6.624267 5.171128 4.619709 5.177143 5.921571 44 H 11.423853 6.866480 4.775616 5.185165 7.119670 45 H 4.588547 6.831624 5.976366 6.978672 6.622312 46 H 4.604824 5.577371 4.406113 5.887846 3.796936 47 H 2.671638 8.955060 7.753309 9.040005 8.118689 48 H 2.672689 8.057876 6.640640 8.249656 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058463 4.609626 2.411442 0.000000 40 H 5.016269 6.225298 5.995521 4.955059 0.000000 41 H 4.446380 6.218224 4.747153 2.505784 4.295408 42 H 6.217093 6.996827 4.581951 5.353529 4.200146 43 H 6.845622 5.663566 6.590807 8.268681 9.346260 44 H 7.142178 8.295273 3.773999 4.624569 6.596611 45 H 7.947790 6.665694 7.467772 9.247816 11.186744 46 H 5.509389 4.938289 4.305964 5.913603 9.449611 47 H 9.680460 8.464408 8.834288 10.687377 13.290142 48 H 7.817155 7.195425 6.406391 7.993922 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137050 0.000000 43 H 10.426375 7.483063 0.000000 44 H 5.531106 4.165461 9.326990 0.000000 45 H 11.601970 9.282986 2.275962 10.376353 0.000000 46 H 8.397905 7.972757 4.767855 7.614262 4.292868 47 H 13.148662 11.233806 4.712736 11.635838 2.464322 48 H 10.445783 10.201582 6.321605 9.276759 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188077915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000046 -0.000002947 -0.000001735 2 9 -0.000000009 -0.000002321 -0.000000997 3 9 0.000000111 0.000001164 -0.000001149 4 8 -0.000000045 0.000001202 0.000000345 5 7 -0.000000284 -0.000001083 0.000002428 6 7 -0.000000059 -0.000000184 -0.000001013 7 7 -0.000000246 0.000000186 0.000003292 8 7 -0.000000160 -0.000001073 0.000004163 9 7 -0.000000114 0.000002564 0.000001272 10 6 0.000000121 0.000000015 -0.000000027 11 6 0.000000116 -0.000000426 -0.000001687 12 6 0.000000004 -0.000001266 0.000001147 13 6 0.000000058 0.000000303 -0.000000558 14 6 0.000000185 0.000000936 -0.000002833 15 6 0.000000295 -0.000001026 -0.000001458 16 6 -0.000000004 -0.000000853 -0.000000601 17 6 -0.000000010 0.000001839 -0.000000372 18 6 -0.000000147 -0.000001022 -0.000001001 19 6 0.000000008 -0.000000619 -0.000001150 20 6 0.000000053 0.000002129 -0.000000477 21 6 -0.000000155 -0.000001979 0.000002786 22 6 0.000000081 -0.000002765 -0.000001090 23 6 0.000000112 0.000000938 -0.000000885 24 6 0.000000135 -0.000000297 -0.000000368 25 6 -0.000000376 0.000000090 0.000004293 26 6 0.000000199 -0.000001033 -0.000000538 27 6 0.000000013 0.000001305 -0.000000179 28 6 -0.000000180 -0.000000362 -0.000000080 29 6 0.000000116 0.000001966 0.000000580 30 6 0.000000070 0.000001246 0.000000313 31 6 -0.000000071 0.000002041 0.000000893 32 1 0.000000127 -0.000001320 -0.000002205 33 1 -0.000000068 -0.000001354 0.000001474 34 1 -0.000000112 -0.000002468 0.000000552 35 1 0.000000195 0.000001943 -0.000002302 36 1 0.000000204 0.000001445 -0.000002989 37 1 0.000000250 0.000000681 -0.000003928 38 1 -0.000000114 0.000001534 0.000001540 39 1 0.000000097 0.000002787 0.000000095 40 1 0.000000084 -0.000001564 -0.000001386 41 1 0.000000087 0.000003297 -0.000000357 42 1 -0.000000225 -0.000002952 0.000002342 43 1 0.000000046 -0.000003569 -0.000001158 44 1 -0.000000325 0.000001025 0.000005145 45 1 0.000000015 -0.000002248 -0.000000987 46 1 0.000000009 0.000001828 0.000000109 47 1 -0.000000004 -0.000000924 -0.000000152 48 1 -0.000000040 0.000003191 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005145 RMS 0.000001475 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 0.000000047 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -2.96D-11 DEPred=-6.97D-11 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.03665565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75443 0.24557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 0.00000 2.09361 A84 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02903 0.00000 0.00000 0.00000 0.00000 3.02904 D9 0.01517 0.00000 -0.00000 0.00000 0.00000 0.01517 D10 -1.02210 0.00000 0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 0.00000 0.00000 -0.00000 0.00000 1.05277 D12 3.12415 0.00000 0.00000 -0.00000 0.00000 3.12415 D13 1.96262 0.00000 0.00000 -0.00000 0.00000 1.96262 D14 -2.24570 0.00000 0.00001 -0.00000 0.00000 -2.24570 D15 -0.17432 0.00000 0.00001 -0.00000 0.00000 -0.17431 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 -0.00000 -0.00000 -0.00000 -0.00001 -3.01887 D19 0.12805 -0.00000 -0.00000 -0.00000 -0.00000 0.12805 D20 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 -0.00000 -0.00000 0.00000 -0.00000 3.13555 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 -0.00000 0.00000 -0.00477 D25 3.13130 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0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.570232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571565 2.611218 2 9 0 -3.549528 -0.897129 1.751076 3 9 0 -6.947288 -0.978528 -1.464785 4 8 0 -0.786409 0.288442 -1.238359 5 7 0 -2.180527 2.002258 0.773492 6 7 0 1.563257 -1.046934 0.241368 7 7 0 -1.974242 2.736718 -0.338693 8 7 0 -3.798879 3.473449 0.762267 9 7 0 8.678227 0.816113 -1.719466 10 6 0 -1.504054 -0.188471 -0.127705 11 6 0 -0.870761 -1.550155 0.279583 12 6 0 -1.369838 0.828203 1.031403 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778384 -2.495459 -0.920794 15 6 0 0.492172 -1.365269 0.895444 16 6 0 -3.933659 -0.749686 0.462333 17 6 0 -3.426571 -0.254422 -1.801822 18 6 0 2.659913 -0.941220 1.072560 19 6 0 -5.271457 -0.949381 0.170830 20 6 0 -4.760801 -0.446788 -2.148061 21 6 0 -3.278486 2.444668 1.407131 22 6 0 2.403261 -1.186806 2.393780 23 6 0 -5.659415 -0.790782 -1.151155 24 6 0 3.963371 -0.574835 0.487431 25 6 0 -2.968134 3.607887 -0.299672 26 6 0 5.148919 -0.668148 1.227461 27 6 0 4.018640 -0.123122 -0.836927 28 6 0 6.363543 -0.309338 0.665075 29 6 0 5.229488 0.236623 -1.409431 30 6 0 6.405823 0.145858 -0.657933 31 6 0 7.664673 0.517218 -1.246624 32 1 0 -1.528608 -1.982813 1.041205 33 1 0 -0.322147 1.130793 1.103936 34 1 0 -1.694227 0.405379 1.982315 35 1 0 -0.109018 -2.071956 -1.670127 36 1 0 -1.764319 -2.646629 -1.366326 37 1 0 -0.385589 -3.463917 -0.603906 38 1 0 -1.010271 1.228976 -1.350740 39 1 0 -2.700455 0.008096 -2.562256 40 1 0 -5.980416 -1.215609 0.944452 41 1 0 -5.107669 -0.334445 -3.168016 42 1 0 -3.645452 1.993835 2.318743 43 1 0 3.080924 -1.154939 3.233785 44 1 0 -3.090143 4.364766 -1.060810 45 1 0 5.128717 -1.036423 2.247641 46 1 0 3.098643 -0.057552 -1.406032 47 1 0 7.280446 -0.384478 1.238725 48 1 0 5.271320 0.588729 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541210 4.239944 6.293879 0.000000 5 N 4.970444 3.352056 6.051197 2.988022 0.000000 6 N 2.561594 5.333126 8.680151 3.081193 4.857638 7 N 5.886842 4.478114 6.308908 2.866078 1.348681 8 N 7.036562 4.487970 5.890020 4.818895 2.187143 9 N 9.348776 12.825672 15.730300 9.491536 11.204210 10 C 3.804038 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347737 2.385728 3.818255 12 C 3.567238 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955744 4.168068 6.375923 2.801966 5.006602 15 C 1.746457 4.157715 7.814462 2.987080 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213512 3.612655 3.610177 2.753660 3.643826 18 C 2.536445 6.246558 9.936692 4.327766 5.673039 19 C 6.521849 2.337722 2.341901 4.861447 4.316158 20 C 7.363719 4.107707 2.351667 4.142935 4.603381 21 C 5.810722 3.370366 5.781546 4.225917 1.342661 22 C 1.716613 5.994388 10.117544 5.053988 5.814342 23 C 7.468292 3.589690 1.338742 4.991844 4.858806 24 C 3.983086 7.625242 11.091285 5.126794 6.668637 25 C 7.005980 4.983849 6.182747 4.081638 2.085677 26 C 4.704224 8.717201 12.396078 6.497958 7.813958 27 C 4.970672 8.035795 11.017146 4.839322 6.748360 28 C 6.078994 9.989688 13.496754 7.423087 8.851913 29 C 6.288890 9.399219 12.237383 6.018552 7.924073 30 C 6.759238 10.295638 13.424636 7.217024 8.900596 31 C 8.193567 11.693797 14.689937 8.454182 10.159437 32 H 2.793054 2.401405 6.053980 3.302403 4.046907 33 H 3.272981 3.866167 7.412156 2.532082 2.078995 34 H 3.201763 2.278626 6.433689 3.348216 2.061011 35 H 4.394181 4.992190 6.928181 2.493343 5.182822 36 H 4.823988 3.995737 5.445680 3.096340 5.134608 37 H 3.898096 4.705831 7.069241 3.826667 5.915918 38 H 5.159400 4.537555 6.335160 0.973319 2.545549 39 H 6.413110 4.488340 4.495939 2.344113 3.920997 40 H 6.937544 2.580948 2.606813 5.831341 4.982274 41 H 8.317334 5.190557 2.588443 4.773347 5.437262 42 H 5.662987 2.947731 5.835422 4.871906 2.129291 43 H 2.453563 6.799101 11.075771 6.086023 6.610884 44 H 7.964195 5.983751 6.602390 4.685630 3.126261 45 H 4.431681 8.693556 12.633897 6.992580 8.051816 46 H 4.896166 7.407455 10.088229 3.904031 6.071472 47 H 6.783164 10.854200 14.494492 8.465396 9.768468 48 H 7.114331 9.875755 12.356787 6.181907 8.235078 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911937 12.996100 0.000000 10 C 3.206489 2.970240 4.412248 10.354794 0.000000 11 C 2.485786 4.469588 5.834677 10.038854 1.555997 12 C 3.569782 2.425880 3.601389 10.417823 1.547634 13 C 4.644313 3.297052 4.152883 11.783490 1.531777 14 C 2.988666 5.398574 6.898112 10.051461 2.545149 15 C 1.294749 4.942933 6.468698 8.866097 2.533102 16 C 5.509380 4.078722 4.235918 12.894636 2.562437 17 C 5.449870 3.632757 4.539845 12.152323 2.550115 18 C 1.380113 6.082291 7.829533 6.863216 4.398397 19 C 6.835774 4.971776 4.698905 14.187455 3.855052 20 C 6.786992 4.601460 4.976301 13.505040 3.841220 21 C 6.082168 2.198692 1.321003 12.465584 3.526720 22 C 2.314747 6.482514 7.927570 7.765673 4.756225 23 C 7.360144 5.165641 5.030551 14.438596 4.321718 24 C 2.458449 6.848658 8.758805 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060163 4.072522 26 C 3.738025 8.048937 9.870782 4.831503 6.806513 27 C 2.836380 6.658946 8.752506 4.834542 5.568430 28 C 4.875072 8.933347 10.844066 3.508623 7.908363 29 C 4.220652 7.700044 9.833856 3.510802 6.867614 30 C 5.067736 8.777242 10.827086 2.596134 7.934676 31 C 6.472091 9.932734 12.007830 1.157675 9.263667 32 H 3.327948 4.937274 5.916311 10.937768 2.141638 33 H 3.006870 2.718380 4.206239 9.438080 2.157383 34 H 3.968793 3.301610 3.915499 11.020875 2.200229 35 H 2.738792 5.326831 7.091060 9.249814 2.805834 36 H 4.026967 5.484571 6.791590 11.007364 2.764861 37 H 3.217809 6.406405 7.851371 10.085430 3.493748 38 H 3.786506 2.055909 4.156776 9.704299 1.936180 39 H 5.210819 3.594022 4.926222 11.438426 2.719752 40 H 7.578244 5.772069 5.174898 15.036628 4.716180 41 H 7.525476 5.220677 5.626732 13.909457 4.717079 42 H 6.379061 3.225955 2.153002 13.021799 3.915757 43 H 3.357013 7.311791 8.652286 7.729783 5.766775 44 H 7.255088 2.101720 2.149503 12.309399 4.911042 45 H 4.091179 8.448535 10.111738 5.636386 7.096122 46 H 2.459718 5.889085 8.046446 5.656262 4.778711 47 H 5.841218 9.893401 11.741468 3.485127 8.892300 48 H 4.856239 7.842361 10.040252 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171040 3.063781 1.393136 3.862192 4.489377 17 C 3.541657 3.664613 1.395375 3.579295 4.885260 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442846 4.372988 2.449217 4.875419 5.823868 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798658 2.529243 3.432117 6.006214 5.384729 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055182 5.077907 2.789944 5.175273 6.508504 24 C 4.935917 5.541438 7.011360 5.306235 3.583362 25 C 5.598205 3.471736 4.012753 6.513956 6.175297 26 C 6.157350 6.691166 8.309990 6.564068 4.720329 27 C 5.214332 5.781987 7.010289 5.352238 4.120681 28 C 7.350060 7.825176 9.412484 7.635524 5.970013 29 C 6.577110 7.061072 8.283005 6.617973 5.506421 30 C 7.530211 7.986260 9.400739 7.658883 6.298234 31 C 8.913864 9.322473 10.708517 8.970373 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159189 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442235 2.695897 3.756334 3.746036 39 H 3.721824 3.918865 2.131424 3.557604 4.902519 40 H 5.163579 5.044023 3.425809 5.672592 6.474504 41 H 5.596005 5.740927 3.423491 5.335044 6.995178 42 H 4.941351 2.862580 3.749751 6.234457 5.516275 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458220 4.454669 4.800698 7.240616 7.035141 45 H 6.334896 6.869300 8.579238 6.860146 4.840880 46 H 4.563477 5.166524 6.154551 4.605451 3.714916 47 H 8.289809 8.737333 10.402408 8.606074 6.867347 48 H 7.047259 7.494784 8.532624 6.957091 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394966 4.195759 6.844031 4.125523 4.816344 22 C 6.639136 7.242883 1.368139 7.993696 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743034 1.474997 9.247841 9.114461 25 C 4.527840 4.169418 7.365617 5.127900 4.803185 26 C 9.115113 9.104216 2.508727 10.477585 10.471185 27 C 8.082061 7.508623 2.482249 9.381054 8.882704 28 C 10.308607 10.096283 3.779179 11.663068 11.475351 29 C 9.404231 8.678850 3.761690 10.685208 10.040842 30 C 10.438481 9.906799 4.267105 11.757775 11.281189 31 C 11.791814 11.131907 5.705548 13.095936 12.495372 32 H 2.764049 3.830457 4.316203 3.979253 4.793523 33 H 4.121999 4.472102 3.631378 5.449172 5.724151 34 H 2.942716 4.213792 4.647528 4.232425 5.214410 35 H 4.574239 3.785093 4.058063 5.594647 4.950624 36 H 3.412978 2.945402 5.332018 4.188498 3.798594 37 H 4.592680 4.580767 4.295303 5.549307 5.534434 38 H 3.968442 2.870966 4.904324 5.021764 4.184541 39 H 3.353083 1.083707 6.545734 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325091 4.699109 7.065774 3.989980 5.210853 43 H 7.553115 8.277424 2.212197 8.898663 9.537211 44 H 5.402695 4.690329 8.109741 5.874966 5.208097 45 H 9.241006 9.497506 2.735849 10.605863 10.838470 46 H 7.309111 6.540169 2.667728 8.563902 7.903985 47 H 11.246880 11.131130 4.656919 12.609908 12.508631 48 H 9.742285 8.761503 4.632127 10.968200 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762539 8.816470 0.000000 24 C 7.899857 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226500 8.133908 0.000000 26 C 8.985715 3.027861 11.067652 1.400670 9.300707 27 C 8.054650 3.765413 9.706145 1.400365 7.938771 28 C 10.055045 4.409332 12.168895 2.421337 10.166395 29 C 9.230065 4.947537 10.940314 2.420662 8.932972 30 C 10.165376 5.206674 12.111587 2.792281 9.999253 31 C 11.424106 6.621079 13.388476 4.230740 11.113304 32 H 4.774784 4.233519 4.826069 5.696569 5.926728 33 H 3.249329 3.803001 6.104450 4.653484 3.886818 34 H 2.645641 4.415175 5.193471 5.933289 4.133565 35 H 6.317827 4.859052 5.719934 4.845697 6.504868 36 H 5.992167 5.799846 4.319981 6.366724 6.458009 37 H 6.879280 4.684981 5.937875 5.333973 7.534753 38 H 3.772075 5.613345 5.072848 5.600868 3.255331 39 H 4.693297 7.213737 3.374146 7.351665 4.260215 40 H 4.572978 8.508081 2.162195 9.974887 5.821323 41 H 5.656973 9.384784 2.140186 9.782834 5.324188 42 H 1.081181 6.834402 4.883680 8.236866 3.149607 43 H 7.532325 1.079745 9.785388 2.942396 8.471182 44 H 3.132568 8.540002 5.760989 8.749215 1.080316 45 H 9.138135 2.733510 11.313529 2.160887 9.675609 46 H 7.405590 4.024592 8.792392 2.144887 7.173928 47 H 10.932680 5.075905 13.164977 3.406416 11.105811 48 H 9.555024 5.889513 11.091883 3.405840 9.031033 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760556 4.917487 6.853104 6.159318 7.024234 34 H 6.967849 6.392518 8.195951 7.711696 8.523443 35 H 6.165435 4.640015 7.103101 5.822125 6.956033 36 H 7.644277 6.331742 8.697796 7.564941 8.663200 37 H 6.465370 5.532851 7.557279 6.772884 7.691338 38 H 6.941313 5.232793 7.797632 6.318450 7.526725 39 H 8.742536 6.938315 9.626655 8.016559 9.304285 40 H 11.146386 10.215085 12.380336 11.546069 12.563446 41 H 11.163743 9.421685 12.094706 10.501216 11.793714 42 H 9.253001 8.554418 10.402847 9.785277 10.644424 43 H 2.922141 4.302865 4.253105 5.302096 5.281335 44 H 9.922124 8.409879 10.686352 9.294049 10.398791 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348107 3.339764 0.000000 34 H 9.900887 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242458 4.689393 0.000000 36 H 9.946363 2.508469 4.738245 4.531342 1.778360 37 H 9.003846 2.491295 4.902255 4.834513 1.775070 38 H 8.704717 4.038027 2.551193 3.500766 3.436629 39 H 10.460686 4.280406 4.511957 4.671558 3.440648 40 H 13.928100 4.518469 6.127565 4.698530 6.484032 41 H 12.944102 5.765790 6.580099 6.222928 5.499920 42 H 11.950363 4.682613 3.642109 2.538436 6.704335 43 H 6.624268 5.171127 4.619709 5.177145 5.921571 44 H 11.423844 6.866485 4.775616 5.185165 7.119674 45 H 4.588547 6.831626 5.976353 6.978664 6.622318 46 H 4.604824 5.577369 4.406121 5.887852 3.796927 47 H 2.671638 8.955061 7.753299 9.039998 8.118693 48 H 2.672688 8.057874 6.640644 8.249659 6.050693 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792831 0.000000 39 H 3.058458 4.609621 2.411439 0.000000 40 H 5.016273 6.225302 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747151 2.505785 4.295408 42 H 6.217098 6.996831 4.581953 5.353535 4.200151 43 H 6.845621 5.663564 6.590811 8.268680 9.346262 44 H 7.142185 8.295278 3.774003 4.624583 6.596616 45 H 7.947796 6.665705 7.467768 9.247814 11.186744 46 H 5.509382 4.938279 4.305971 5.913602 9.449613 47 H 9.680464 8.464416 8.834284 10.687374 13.290141 48 H 7.817149 7.195418 6.406396 7.993920 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426375 7.483061 0.000000 44 H 5.531122 4.165461 9.326990 0.000000 45 H 11.601969 9.282972 2.275957 10.376336 0.000000 46 H 8.397904 7.972763 4.767858 7.614272 4.292868 47 H 13.148660 11.233792 4.712734 11.635820 2.464322 48 H 10.445781 10.201585 6.321608 9.276764 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184799853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000035 -0.000003020 -0.000001716 2 9 0.000000067 -0.000002347 -0.000001032 3 9 0.000000073 0.000001171 -0.000001154 4 8 0.000000038 0.000001523 0.000000474 5 7 -0.000000306 -0.000001135 0.000002202 6 7 0.000000078 -0.000000208 -0.000001028 7 7 -0.000000029 0.000000215 0.000003227 8 7 -0.000000436 -0.000001316 0.000004053 9 7 -0.000000061 0.000002609 0.000001254 10 6 -0.000000044 0.000000039 -0.000000115 11 6 0.000000099 -0.000000392 -0.000001686 12 6 -0.000000083 -0.000001324 0.000001006 13 6 -0.000000020 0.000000375 -0.000000333 14 6 0.000000183 0.000000955 -0.000002809 15 6 0.000000118 -0.000001021 -0.000001434 16 6 0.000000064 -0.000000823 -0.000000795 17 6 0.000000029 0.000001830 -0.000000277 18 6 0.000000021 -0.000001103 -0.000000944 19 6 0.000000046 -0.000000615 -0.000001107 20 6 0.000000055 0.000002132 -0.000000494 21 6 -0.000000088 -0.000001792 0.000003056 22 6 0.000000059 -0.000002599 -0.000001209 23 6 0.000000094 0.000000904 -0.000000901 24 6 0.000000049 -0.000000308 -0.000000447 25 6 -0.000000181 0.000000029 0.000004375 26 6 -0.000000011 -0.000001092 -0.000000568 27 6 -0.000000020 0.000001267 0.000000069 28 6 -0.000000047 -0.000000410 0.000000014 29 6 -0.000000116 0.000002027 0.000000460 30 6 -0.000000050 0.000001207 0.000000430 31 6 0.000000181 0.000002057 0.000000771 32 1 0.000000087 -0.000001352 -0.000002189 33 1 -0.000000131 -0.000001305 0.000001417 34 1 -0.000000083 -0.000002480 0.000000566 35 1 0.000000175 0.000001915 -0.000002282 36 1 0.000000221 0.000001435 -0.000002990 37 1 0.000000256 0.000000658 -0.000003919 38 1 -0.000000050 0.000001485 0.000001556 39 1 0.000000018 0.000002759 0.000000093 40 1 0.000000069 -0.000001566 -0.000001399 41 1 0.000000076 0.000003300 -0.000000366 42 1 -0.000000230 -0.000002979 0.000002371 43 1 0.000000014 -0.000003552 -0.000001167 44 1 -0.000000324 0.000000975 0.000005136 45 1 0.000000034 -0.000002284 -0.000001000 46 1 0.000000034 0.000001874 0.000000124 47 1 0.000000035 -0.000000957 -0.000000181 48 1 -0.000000002 0.000003242 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005136 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000069 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= 5.46D-12 DEPred=-6.57D-12 R=-8.31D-01 Trust test=-8.31D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.49984299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43510 0.56490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 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0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.749341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571560 2.611218 2 9 0 -3.549525 -0.897133 1.751076 3 9 0 -6.947288 -0.978529 -1.464783 4 8 0 -0.786409 0.288444 -1.238359 5 7 0 -2.180529 2.002258 0.773490 6 7 0 1.563258 -1.046933 0.241368 7 7 0 -1.974247 2.736717 -0.338696 8 7 0 -3.798887 3.473444 0.762262 9 7 0 8.678230 0.816109 -1.719465 10 6 0 -1.504054 -0.188469 -0.127705 11 6 0 -0.870760 -1.550153 0.279583 12 6 0 -1.369838 0.828206 1.031402 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778383 -2.495458 -0.920793 15 6 0 0.492173 -1.365266 0.895445 16 6 0 -3.933657 -0.749688 0.462333 17 6 0 -3.426571 -0.254419 -1.801821 18 6 0 2.659914 -0.941219 1.072561 19 6 0 -5.271455 -0.949383 0.170832 20 6 0 -4.760802 -0.446786 -2.148060 21 6 0 -3.278490 2.444666 1.407128 22 6 0 2.403262 -1.186802 2.393781 23 6 0 -5.659414 -0.790782 -1.151153 24 6 0 3.963372 -0.574836 0.487431 25 6 0 -2.968141 3.607882 -0.299677 26 6 0 5.148921 -0.668156 1.227459 27 6 0 4.018641 -0.123116 -0.836924 28 6 0 6.363546 -0.309348 0.665073 29 6 0 5.229489 0.236628 -1.409429 30 6 0 6.405825 0.145855 -0.657933 31 6 0 7.664676 0.517214 -1.246623 32 1 0 -1.528607 -1.982810 1.041206 33 1 0 -0.322148 1.130797 1.103934 34 1 0 -1.694227 0.405381 1.982315 35 1 0 -0.109017 -2.071955 -1.670126 36 1 0 -1.764318 -2.646628 -1.366325 37 1 0 -0.385588 -3.463915 -0.603904 38 1 0 -1.010271 1.228979 -1.350739 39 1 0 -2.700457 0.008101 -2.562256 40 1 0 -5.980414 -1.215614 0.944453 41 1 0 -5.107671 -0.334441 -3.168013 42 1 0 -3.645455 1.993834 2.318742 43 1 0 3.080924 -1.154933 3.233785 44 1 0 -3.090152 4.364759 -1.060817 45 1 0 5.128719 -1.036436 2.247637 46 1 0 3.098643 -0.057540 -1.406028 47 1 0 7.280449 -0.384494 1.238722 48 1 0 5.271322 0.588738 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970444 3.352057 6.051194 2.988021 0.000000 6 N 2.561594 5.333123 8.680151 3.081194 4.857640 7 N 5.886842 4.478114 6.308903 2.866076 1.348681 8 N 7.036562 4.487970 5.890010 4.818893 2.187143 9 N 9.348776 12.825671 15.730303 9.491538 11.204216 10 C 3.804038 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567238 2.871542 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955744 4.168064 6.375923 2.801968 5.006602 15 C 1.746458 4.157712 7.814462 2.987080 4.300980 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643822 18 C 2.536445 6.246556 9.936692 4.327766 5.673041 19 C 6.521847 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142937 4.603377 21 C 5.810721 3.370368 5.781541 4.225916 1.342661 22 C 1.716613 5.994385 10.117543 5.053988 5.814344 23 C 7.468291 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625241 11.091286 5.126795 6.668641 25 C 7.005980 4.983849 6.182738 4.081635 2.085677 26 C 4.704224 8.717199 12.396079 6.497960 7.813965 27 C 4.970672 8.035793 11.017148 4.839322 6.748360 28 C 6.078994 9.989688 13.496755 7.423090 8.851921 29 C 6.288890 9.399217 12.237385 6.018553 7.924075 30 C 6.759238 10.295637 13.424637 7.217026 8.900601 31 C 8.193567 11.693796 14.689940 8.454184 10.159443 32 H 2.793054 2.401400 6.053979 3.302403 4.046906 33 H 3.272981 3.866167 7.412155 2.532081 2.078995 34 H 3.201762 2.278627 6.433688 3.348215 2.061011 35 H 4.394181 4.992186 6.928181 2.493345 5.182821 36 H 4.823988 3.995733 5.445680 3.096341 5.134606 37 H 3.898096 4.705826 7.069240 3.826668 5.915917 38 H 5.159399 4.537556 6.335161 0.973319 2.545548 39 H 6.413111 4.488340 4.495939 2.344115 3.920993 40 H 6.937541 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773349 5.437258 42 H 5.662987 2.947734 5.835418 4.871905 2.129291 43 H 2.453563 6.799098 11.075771 6.086023 6.610885 44 H 7.964195 5.983750 6.602379 4.685627 3.126261 45 H 4.431680 8.693554 12.633897 6.992582 8.051825 46 H 4.896166 7.407452 10.088231 3.904029 6.071469 47 H 6.783164 10.854199 14.494493 8.465399 9.768477 48 H 7.114331 9.875753 12.356790 6.181907 8.235078 6 7 8 9 10 6 N 0.000000 7 N 5.212142 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611742 10.911944 12.996109 0.000000 10 C 3.206490 2.970238 4.412245 10.354796 0.000000 11 C 2.485786 4.469586 5.834675 10.038855 1.555997 12 C 3.569784 2.425880 3.601388 10.417826 1.547634 13 C 4.644314 3.297048 4.152877 11.783492 1.531777 14 C 2.988666 5.398572 6.898109 10.051462 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078720 4.235914 12.894637 2.562437 17 C 5.449871 3.632750 4.539835 12.152327 2.550115 18 C 1.380113 6.082294 7.829537 6.863216 4.398398 19 C 6.835773 4.971774 4.698899 14.187456 3.855052 20 C 6.786994 4.601454 4.976289 13.505044 3.841220 21 C 6.082170 2.198692 1.321003 12.465591 3.526718 22 C 2.314747 6.482516 7.927572 7.765673 4.756225 23 C 7.360144 5.165636 5.030541 14.438599 4.321718 24 C 2.458449 6.848663 8.758811 5.388414 5.515471 25 C 6.518713 1.322224 1.354964 12.060173 4.072519 26 C 3.738025 8.048945 9.870791 4.831503 6.806515 27 C 2.836381 6.658947 8.752507 4.834542 5.568431 28 C 4.875071 8.933356 10.844076 3.508624 7.908365 29 C 4.220653 7.700047 9.833859 3.510803 6.867614 30 C 5.067736 8.777248 10.827093 2.596135 7.934677 31 C 6.472092 9.932741 12.007838 1.157675 9.263669 32 H 3.327948 4.937272 5.916307 10.937768 2.141638 33 H 3.006873 2.718380 4.206239 9.438084 2.157383 34 H 3.968794 3.301610 3.915499 11.020878 2.200229 35 H 2.738792 5.326829 7.091058 9.249814 2.805835 36 H 4.026967 5.484568 6.791585 11.007364 2.764861 37 H 3.217808 6.406403 7.851367 10.085429 3.493748 38 H 3.786507 2.055907 4.156774 9.704303 1.936180 39 H 5.210822 3.594015 4.926212 11.438430 2.719753 40 H 7.578243 5.772068 5.174893 15.036629 4.716180 41 H 7.525478 5.220670 5.626719 13.909462 4.717079 42 H 6.379063 3.225955 2.153002 13.021804 3.915757 43 H 3.357013 7.311793 8.652289 7.729782 5.766775 44 H 7.255090 2.101720 2.149503 12.309410 4.911038 45 H 4.091178 8.448545 10.111751 5.636387 7.096124 46 H 2.459719 5.889081 8.046443 5.656262 4.778710 47 H 5.841217 9.893412 11.741481 3.485127 8.892303 48 H 4.856240 7.842361 10.040253 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664612 1.395375 3.579297 4.885262 18 C 3.669506 4.401302 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798656 2.529242 3.432114 6.006212 5.384729 22 C 3.914215 4.489167 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541441 7.011362 5.306235 3.583362 25 C 5.598203 3.471735 4.012747 6.513953 6.175297 26 C 6.157349 6.691170 8.309991 6.564065 4.720329 27 C 5.214333 5.781987 7.010290 5.352240 4.120682 28 C 7.350060 7.825181 9.412486 7.635522 5.970013 29 C 6.577111 7.061073 8.283006 6.617974 5.506421 30 C 7.530211 7.986263 9.400740 7.658882 6.298235 31 C 8.913864 9.322476 10.708519 8.970373 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721827 3.918864 2.131424 3.557608 4.902521 40 H 5.163577 5.044023 3.425809 5.672590 6.474502 41 H 5.596007 5.740926 3.423491 5.335047 6.995180 42 H 4.941350 2.862580 3.749750 6.234455 5.516275 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458216 4.454669 4.800691 7.240612 7.035141 45 H 6.334894 6.869306 8.579240 6.860142 4.840879 46 H 4.563479 5.166521 6.154551 4.605456 3.714917 47 H 8.289808 8.737339 10.402410 8.606071 6.867347 48 H 7.047261 7.494784 8.532625 6.957094 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394964 4.195753 6.844034 4.125520 4.816338 22 C 6.639134 7.242884 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743036 1.474997 9.247841 9.114463 25 C 4.527836 4.169408 7.365620 5.127895 4.803174 26 C 9.115114 9.104218 2.508727 10.477585 10.471187 27 C 8.082061 7.508625 2.482249 9.381054 8.882706 28 C 10.308608 10.096286 3.779179 11.663069 11.475353 29 C 9.404231 8.678853 3.761690 10.685208 10.040845 30 C 10.438482 9.906802 4.267105 11.757775 11.281192 31 C 11.791815 11.131910 5.705548 13.095937 12.495375 32 H 2.764046 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472101 3.631381 5.449172 5.724149 34 H 2.942716 4.213792 4.647529 4.232425 5.214410 35 H 4.574237 3.785095 4.058063 5.594646 4.950626 36 H 3.412976 2.945404 5.332018 4.188496 3.798596 37 H 4.592677 4.580769 4.295302 5.549304 5.534436 38 H 3.968443 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325091 4.699106 7.065776 3.989978 5.210849 43 H 7.553113 8.277424 2.212197 8.898661 9.537211 44 H 5.402690 4.690317 8.109745 5.874960 5.208083 45 H 9.241006 9.497508 2.735848 10.605862 10.838472 46 H 7.309110 6.540171 2.667728 8.563902 7.903987 47 H 11.246881 11.131133 4.656919 12.609909 12.508634 48 H 9.742285 8.761506 4.632127 10.968200 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762534 8.816470 0.000000 24 C 7.899861 2.538231 9.763689 0.000000 25 C 2.088677 7.687372 5.226491 8.133913 0.000000 26 C 8.985722 3.027862 11.067653 1.400670 9.300717 27 C 8.054651 3.765413 9.706146 1.400365 7.938772 28 C 10.055053 4.409332 12.168896 2.421337 10.166406 29 C 9.230067 4.947537 10.940316 2.420662 8.932975 30 C 10.165381 5.206673 12.111588 2.792281 9.999261 31 C 11.424112 6.621079 13.388478 4.230740 11.113313 32 H 4.774782 4.233519 4.826069 5.696569 5.926725 33 H 3.249329 3.803002 6.104449 4.653487 3.886818 34 H 2.645641 4.415174 5.193471 5.933290 4.133565 35 H 6.317826 4.859052 5.719934 4.845697 6.504865 36 H 5.992165 5.799846 4.319981 6.366724 6.458004 37 H 6.879278 4.684981 5.937875 5.333971 7.534749 38 H 3.772074 5.613345 5.072849 5.600870 3.255329 39 H 4.693291 7.213740 3.374146 7.351668 4.260204 40 H 4.572976 8.508079 2.162195 9.974886 5.821320 41 H 5.656966 9.384785 2.140186 9.782836 5.324176 42 H 1.081181 6.834402 4.883676 8.236869 3.149607 43 H 7.532326 1.079745 9.785387 2.942395 8.471184 44 H 3.132568 8.540005 5.760978 8.749222 1.080316 45 H 9.138145 2.733511 11.313529 2.160887 9.675621 46 H 7.405587 4.024591 8.792393 2.144887 7.173925 47 H 10.932690 5.075906 13.164978 3.406416 11.105825 48 H 9.555024 5.889513 11.091885 3.405840 9.031033 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144737 8.076387 7.523522 8.388892 33 H 5.760563 4.917487 6.853110 6.159319 7.024237 34 H 6.967852 6.392517 8.195954 7.711695 8.523445 35 H 6.165433 4.640017 7.103099 5.822128 6.956033 36 H 7.644275 6.331745 8.697794 7.564943 8.663200 37 H 6.465366 5.532854 7.557275 6.772886 7.691337 38 H 6.941317 5.232794 7.797636 6.318451 7.526728 39 H 8.742539 6.938318 9.626659 8.016563 9.304289 40 H 11.146385 10.215085 12.380336 11.546069 12.563446 41 H 11.163746 9.421688 12.094709 10.501220 11.793718 42 H 9.253007 8.554418 10.402853 9.785278 10.644428 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922136 8.409881 10.686364 9.294054 10.398801 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339764 0.000000 34 H 9.900889 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242459 4.689393 0.000000 36 H 9.946364 2.508469 4.738245 4.531342 1.778360 37 H 9.003845 2.491295 4.902256 4.834513 1.775070 38 H 8.704720 4.038027 2.551191 3.500765 3.436631 39 H 10.460691 4.280408 4.511956 4.671558 3.440652 40 H 13.928100 4.518466 6.127565 4.698530 6.484030 41 H 12.944106 5.765791 6.580098 6.222927 5.499923 42 H 11.950368 4.682611 3.642109 2.538436 6.704335 43 H 6.624267 5.171128 4.619711 5.177144 5.921571 44 H 11.423854 6.866481 4.775616 5.185165 7.119671 45 H 4.588547 6.831624 5.976362 6.978669 6.622315 46 H 4.604824 5.577370 4.406117 5.887849 3.796933 47 H 2.671638 8.955060 7.753306 9.040002 8.118691 48 H 2.672689 8.057876 6.640643 8.249658 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058463 4.609626 2.411440 0.000000 40 H 5.016270 6.225299 5.995520 4.955059 0.000000 41 H 4.446380 6.218225 4.747152 2.505785 4.295408 42 H 6.217096 6.996829 4.581952 5.353531 4.200150 43 H 6.845622 5.663565 6.590810 8.268682 9.346260 44 H 7.142179 8.295274 3.774000 4.624570 6.596612 45 H 7.947792 6.665698 7.467772 9.247817 11.186743 46 H 5.509387 4.938285 4.305969 5.913605 9.449612 47 H 9.680462 8.464410 8.834288 10.687378 13.290141 48 H 7.817153 7.195422 6.406396 7.993924 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137054 0.000000 43 H 10.426376 7.483062 0.000000 44 H 5.531106 4.165461 9.326993 0.000000 45 H 11.601971 9.282980 2.275960 10.376349 0.000000 46 H 8.397907 7.972760 4.767856 7.614269 4.292868 47 H 13.148663 11.233800 4.712735 11.635835 2.464322 48 H 10.445785 10.201584 6.321606 9.276766 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186581890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3442 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1615 761. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000002998 -0.000001690 2 9 -0.000000000 -0.000002300 -0.000000992 3 9 0.000000084 0.000001171 -0.000001159 4 8 -0.000000029 0.000001334 0.000000405 5 7 -0.000000221 -0.000001141 0.000002323 6 7 0.000000117 -0.000000160 -0.000000986 7 7 -0.000000233 0.000000189 0.000003335 8 7 -0.000000270 -0.000001066 0.000004138 9 7 -0.000000069 0.000002607 0.000001246 10 6 0.000000054 0.000000020 -0.000000068 11 6 0.000000074 -0.000000399 -0.000001694 12 6 -0.000000055 -0.000001285 0.000001082 13 6 -0.000000002 0.000000322 -0.000000467 14 6 0.000000182 0.000000970 -0.000002816 15 6 0.000000126 -0.000001048 -0.000001468 16 6 0.000000064 -0.000000842 -0.000000765 17 6 0.000000045 0.000001818 -0.000000266 18 6 0.000000005 -0.000001039 -0.000000952 19 6 0.000000036 -0.000000593 -0.000001108 20 6 0.000000068 0.000002116 -0.000000493 21 6 -0.000000130 -0.000001974 0.000002858 22 6 0.000000085 -0.000002671 -0.000001261 23 6 0.000000092 0.000000917 -0.000000877 24 6 0.000000035 -0.000000299 -0.000000452 25 6 -0.000000253 0.000000105 0.000004278 26 6 -0.000000041 -0.000001035 -0.000000592 27 6 -0.000000020 0.000001203 0.000000076 28 6 -0.000000096 -0.000000403 0.000000148 29 6 -0.000000205 0.000001968 0.000000419 30 6 -0.000000094 0.000001196 0.000000438 31 6 0.000000297 0.000002106 0.000000728 32 1 0.000000127 -0.000001343 -0.000002207 33 1 -0.000000118 -0.000001336 0.000001454 34 1 -0.000000095 -0.000002467 0.000000555 35 1 0.000000186 0.000001928 -0.000002297 36 1 0.000000216 0.000001442 -0.000002990 37 1 0.000000259 0.000000654 -0.000003922 38 1 -0.000000076 0.000001487 0.000001539 39 1 0.000000059 0.000002756 0.000000091 40 1 0.000000068 -0.000001553 -0.000001391 41 1 0.000000078 0.000003286 -0.000000372 42 1 -0.000000232 -0.000002978 0.000002368 43 1 0.000000016 -0.000003566 -0.000001173 44 1 -0.000000318 0.000001011 0.000005164 45 1 0.000000042 -0.000002241 -0.000000980 46 1 0.000000065 0.000001828 0.000000110 47 1 0.000000055 -0.000000905 -0.000000166 48 1 0.000000019 0.000003207 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000057 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= 2.59D-11 DEPred=-6.75D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.26005731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49921 0.50079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 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0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.637621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571564 2.611218 2 9 0 -3.549526 -0.897129 1.751076 3 9 0 -6.947288 -0.978528 -1.464784 4 8 0 -0.786409 0.288443 -1.238359 5 7 0 -2.180527 2.002257 0.773490 6 7 0 1.563257 -1.046935 0.241368 7 7 0 -1.974242 2.736717 -0.338694 8 7 0 -3.798881 3.473447 0.762263 9 7 0 8.678227 0.816115 -1.719466 10 6 0 -1.504054 -0.188471 -0.127705 11 6 0 -0.870761 -1.550155 0.279583 12 6 0 -1.369838 0.828204 1.031402 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778384 -2.495460 -0.920793 15 6 0 0.492172 -1.365269 0.895444 16 6 0 -3.933658 -0.749686 0.462333 17 6 0 -3.426571 -0.254422 -1.801822 18 6 0 2.659914 -0.941220 1.072561 19 6 0 -5.271456 -0.949381 0.170831 20 6 0 -4.760802 -0.446788 -2.148061 21 6 0 -3.278487 2.444667 1.407128 22 6 0 2.403261 -1.186805 2.393781 23 6 0 -5.659415 -0.790781 -1.151154 24 6 0 3.963371 -0.574836 0.487431 25 6 0 -2.968134 3.607885 -0.299675 26 6 0 5.148920 -0.668152 1.227460 27 6 0 4.018639 -0.123119 -0.836925 28 6 0 6.363544 -0.309342 0.665074 29 6 0 5.229487 0.236628 -1.409430 30 6 0 6.405823 0.145859 -0.657933 31 6 0 7.664673 0.517219 -1.246624 32 1 0 -1.528608 -1.982812 1.041206 33 1 0 -0.322147 1.130794 1.103935 34 1 0 -1.694227 0.405379 1.982315 35 1 0 -0.109018 -2.071957 -1.670127 36 1 0 -1.764319 -2.646629 -1.366325 37 1 0 -0.385590 -3.463917 -0.603904 38 1 0 -1.010270 1.228978 -1.350738 39 1 0 -2.700455 0.008096 -2.562257 40 1 0 -5.980415 -1.215609 0.944453 41 1 0 -5.107669 -0.334445 -3.168015 42 1 0 -3.645454 1.993834 2.318741 43 1 0 3.080924 -1.154937 3.233785 44 1 0 -3.090143 4.364764 -1.060813 45 1 0 5.128718 -1.036430 2.247639 46 1 0 3.098642 -0.057545 -1.406029 47 1 0 7.280447 -0.384485 1.238723 48 1 0 5.271319 0.588736 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541210 4.239943 6.293880 0.000000 5 N 4.970444 3.352055 6.051195 2.988020 0.000000 6 N 2.561594 5.333125 8.680151 3.081193 4.857638 7 N 5.886842 4.478113 6.308908 2.866076 1.348681 8 N 7.036563 4.487969 5.890016 4.818893 2.187143 9 N 9.348777 12.825671 15.730300 9.491535 11.204210 10 C 3.804038 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567238 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168066 6.375923 2.801968 5.006602 15 C 1.746458 4.157714 7.814462 2.987080 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246557 9.936691 4.327766 5.673039 19 C 6.521848 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603379 21 C 5.810722 3.370366 5.781544 4.225915 1.342661 22 C 1.716613 5.994386 10.117543 5.053987 5.814343 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625241 11.091285 5.126793 6.668638 25 C 7.005980 4.983849 6.182744 4.081636 2.085677 26 C 4.704224 8.717200 12.396078 6.497958 7.813960 27 C 4.970672 8.035793 11.017146 4.839320 6.748358 28 C 6.078994 9.989687 13.496754 7.423087 8.851915 29 C 6.288890 9.399217 12.237383 6.018551 7.924071 30 C 6.759238 10.295637 13.424636 7.217023 8.900596 31 C 8.193568 11.693796 14.689938 8.454182 10.159438 32 H 2.793054 2.401403 6.053980 3.302404 4.046906 33 H 3.272981 3.866166 7.412156 2.532081 2.078995 34 H 3.201763 2.278626 6.433688 3.348215 2.061011 35 H 4.394181 4.992188 6.928181 2.493345 5.182821 36 H 4.823988 3.995735 5.445679 3.096342 5.134607 37 H 3.898096 4.705829 7.069240 3.826668 5.915917 38 H 5.159399 4.537555 6.335162 0.973319 2.545547 39 H 6.413110 4.488340 4.495939 2.344115 3.920996 40 H 6.937542 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773349 5.437261 42 H 5.662988 2.947731 5.835419 4.871905 2.129291 43 H 2.453563 6.799100 11.075771 6.086023 6.610884 44 H 7.964195 5.983750 6.602388 4.685628 3.126261 45 H 4.431681 8.693555 12.633897 6.992581 8.051820 46 H 4.896166 7.407452 10.088229 3.904028 6.071467 47 H 6.783164 10.854199 14.494492 8.465396 9.768471 48 H 7.114331 9.875753 12.356787 6.181905 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911936 12.996101 0.000000 10 C 3.206489 2.970239 4.412246 10.354793 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569782 2.425880 3.601389 10.417823 1.547634 13 C 4.644313 3.297051 4.152879 11.783490 1.531777 14 C 2.988666 5.398573 6.898110 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078721 4.235915 12.894636 2.562437 17 C 5.449870 3.632756 4.539841 12.152324 2.550115 18 C 1.380113 6.082291 7.829534 6.863216 4.398397 19 C 6.835774 4.971776 4.698901 14.187455 3.855052 20 C 6.786992 4.601460 4.976296 13.505041 3.841220 21 C 6.082168 2.198692 1.321003 12.465584 3.526718 22 C 2.314747 6.482514 7.927570 7.765673 4.756225 23 C 7.360144 5.165640 5.030546 14.438597 4.321718 24 C 2.458449 6.848658 8.758806 5.388414 5.515470 25 C 6.518710 1.322224 1.354964 12.060163 4.072520 26 C 3.738025 8.048938 9.870785 4.831504 6.806513 27 C 2.836380 6.658943 8.752503 4.834542 5.568429 28 C 4.875071 8.933348 10.844069 3.508624 7.908363 29 C 4.220652 7.700041 9.833854 3.510803 6.867613 30 C 5.067736 8.777241 10.827086 2.596135 7.934676 31 C 6.472092 9.932733 12.007830 1.157675 9.263667 32 H 3.327948 4.937273 5.916309 10.937769 2.141638 33 H 3.006871 2.718380 4.206239 9.438080 2.157383 34 H 3.968793 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326830 7.091059 9.249815 2.805835 36 H 4.026967 5.484570 6.791588 11.007365 2.764862 37 H 3.217809 6.406404 7.851369 10.085432 3.493748 38 H 3.786505 2.055907 4.156774 9.704298 1.936180 39 H 5.210820 3.594021 4.926218 11.438427 2.719753 40 H 7.578244 5.772069 5.174895 15.036628 4.716180 41 H 7.525476 5.220676 5.626727 13.909458 4.717079 42 H 6.379062 3.225955 2.153002 13.021799 3.915756 43 H 3.357013 7.311790 8.652287 7.729783 5.766775 44 H 7.255087 2.101720 2.149503 12.309398 4.911040 45 H 4.091179 8.448538 10.111743 5.636387 7.096122 46 H 2.459718 5.889079 8.046441 5.656262 4.778709 47 H 5.841217 9.893403 11.741472 3.485127 8.892301 48 H 4.856240 7.842356 10.040248 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823868 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798657 2.529242 3.432115 6.006212 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175273 6.508504 24 C 4.935917 5.541439 7.011360 5.306235 3.583362 25 C 5.598204 3.471735 4.012750 6.513955 6.175296 26 C 6.157349 6.691167 8.309990 6.564067 4.720329 27 C 5.214332 5.781985 7.010289 5.352240 4.120681 28 C 7.350060 7.825177 9.412484 7.635524 5.970013 29 C 6.577110 7.061070 8.283004 6.617974 5.506421 30 C 7.530211 7.986260 9.400738 7.658883 6.298234 31 C 8.913864 9.322473 10.708517 8.970374 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442233 2.695898 3.756336 3.746036 39 H 3.721825 3.918865 2.131424 3.557605 4.902519 40 H 5.163579 5.044022 3.425809 5.672591 6.474503 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941350 2.862580 3.749749 6.234455 5.516275 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035140 45 H 6.334895 6.869302 8.579239 6.860144 4.840880 46 H 4.563478 5.166520 6.154550 4.605454 3.714916 47 H 8.289809 8.737335 10.402408 8.606073 6.867347 48 H 7.047260 7.494782 8.532623 6.957094 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766022 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394964 4.195756 6.844032 4.125520 4.816341 22 C 6.639135 7.242884 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247840 9.114461 25 C 4.527838 4.169415 7.365617 5.127898 4.803182 26 C 9.115113 9.104217 2.508727 10.477585 10.471185 27 C 8.082060 7.508623 2.482249 9.381053 8.882704 28 C 10.308607 10.096283 3.779179 11.663068 11.475351 29 C 9.404230 8.678850 3.761690 10.685207 10.040842 30 C 10.438480 9.906800 4.267105 11.757774 11.281189 31 C 11.791814 11.131908 5.705548 13.095936 12.495372 32 H 2.764048 3.830457 4.316203 3.979252 4.793523 33 H 4.121998 4.472102 3.631379 5.449171 5.724150 34 H 2.942715 4.213792 4.647529 4.232424 5.214410 35 H 4.574238 3.785094 4.058064 5.594646 4.950625 36 H 3.412977 2.945403 5.332018 4.188497 3.798594 37 H 4.592679 4.580768 4.295303 5.549306 5.534434 38 H 3.968443 2.870969 4.904323 5.021765 4.184544 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325089 4.699107 7.065774 3.989977 5.210850 43 H 7.553114 8.277424 2.212197 8.898662 9.537211 44 H 5.402693 4.690325 8.109741 5.874964 5.208093 45 H 9.241006 9.497507 2.735849 10.605863 10.838471 46 H 7.309109 6.540169 2.667728 8.563901 7.903985 47 H 11.246880 11.131131 4.656919 12.609908 12.508632 48 H 9.742283 8.761503 4.632127 10.968199 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762536 8.816470 0.000000 24 C 7.899858 2.538231 9.763688 0.000000 25 C 2.088677 7.687369 5.226497 8.133908 0.000000 26 C 8.985717 3.027861 11.067653 1.400670 9.300709 27 C 8.054648 3.765413 9.706145 1.400365 7.938768 28 C 10.055047 4.409332 12.168895 2.421337 10.166397 29 C 9.230063 4.947537 10.940314 2.420662 8.932969 30 C 10.165376 5.206673 12.111587 2.792281 9.999253 31 C 11.424107 6.621080 13.388476 4.230741 11.113304 32 H 4.774782 4.233519 4.826069 5.696569 5.926726 33 H 3.249329 3.803001 6.104449 4.653484 3.886818 34 H 2.645641 4.415174 5.193471 5.933289 4.133565 35 H 6.317826 4.859052 5.719934 4.845697 6.504866 36 H 5.992166 5.799846 4.319981 6.366724 6.458008 37 H 6.879279 4.684981 5.937875 5.333973 7.534751 38 H 3.772074 5.613344 5.072850 5.600867 3.255329 39 H 4.693295 7.213738 3.374146 7.351666 4.260212 40 H 4.572976 8.508080 2.162195 9.974886 5.821322 41 H 5.656970 9.384784 2.140186 9.782834 5.324185 42 H 1.081181 6.834402 4.883676 8.236867 3.149607 43 H 7.532326 1.079745 9.785388 2.942395 8.471181 44 H 3.132568 8.540002 5.760986 8.749215 1.080316 45 H 9.138139 2.733511 11.313529 2.160887 9.675613 46 H 7.405585 4.024592 8.792391 2.144887 7.173923 47 H 10.932683 5.075905 13.164977 3.406416 11.105814 48 H 9.555020 5.889513 11.091883 3.405840 9.031028 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455754 2.456699 1.438461 32 H 6.808259 6.144736 8.076387 7.523521 8.388892 33 H 5.760559 4.917485 6.853105 6.159316 7.024234 34 H 6.967850 6.392516 8.195952 7.711694 8.523443 35 H 6.165435 4.640017 7.103100 5.822127 6.956034 36 H 7.644277 6.331744 8.697796 7.564943 8.663200 37 H 6.465369 5.532854 7.557278 6.772887 7.691339 38 H 6.941313 5.232791 7.797632 6.318447 7.526723 39 H 8.742537 6.938315 9.626656 8.016559 9.304286 40 H 11.146385 10.215084 12.380335 11.546067 12.563445 41 H 11.163744 9.421685 12.094707 10.501217 11.793715 42 H 9.253003 8.554416 10.402849 9.785275 10.644424 43 H 2.922141 4.302864 4.253105 5.302096 5.281334 44 H 9.922126 8.409875 10.686354 9.294046 10.398791 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348107 3.339764 0.000000 34 H 9.900887 2.572269 1.783362 0.000000 35 H 8.204479 3.061781 4.242459 4.689393 0.000000 36 H 9.946365 2.508469 4.738246 4.531341 1.778360 37 H 9.003848 2.491295 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551191 3.500765 3.436631 39 H 10.460688 4.280407 4.511958 4.671558 3.440649 40 H 13.928100 4.518468 6.127564 4.698529 6.484031 41 H 12.944103 5.765790 6.580099 6.222927 5.499921 42 H 11.950363 4.682611 3.642109 2.538436 6.704335 43 H 6.624268 5.171128 4.619709 5.177145 5.921571 44 H 11.423843 6.866483 4.775615 5.185165 7.119673 45 H 4.588547 6.831625 5.976357 6.978666 6.622317 46 H 4.604825 5.577369 4.406117 5.887849 3.796931 47 H 2.671638 8.955061 7.753301 9.040000 8.118693 48 H 2.672689 8.057875 6.640641 8.249657 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058459 4.609623 2.411442 0.000000 40 H 5.016271 6.225301 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747154 2.505785 4.295408 42 H 6.217096 6.996829 4.581951 5.353533 4.200148 43 H 6.845621 5.663565 6.590809 8.268681 9.346260 44 H 7.142183 8.295277 3.774001 4.624580 6.596615 45 H 7.947794 6.665702 7.467768 9.247815 11.186744 46 H 5.509385 4.938283 4.305967 5.913602 9.449611 47 H 9.680464 8.464414 8.834284 10.687375 13.290141 48 H 7.817152 7.195422 6.406392 7.993921 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137056 0.000000 43 H 10.426375 7.483062 0.000000 44 H 5.531118 4.165461 9.326990 0.000000 45 H 11.601970 9.282976 2.275959 10.376340 0.000000 46 H 8.397905 7.972759 4.767857 7.614266 4.292868 47 H 13.148661 11.233795 4.712734 11.635823 2.464322 48 H 10.445782 10.201582 6.321607 9.276759 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186400522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3442 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000030 -0.000002989 -0.000001724 2 9 0.000000020 -0.000002325 -0.000000986 3 9 0.000000085 0.000001174 -0.000001150 4 8 -0.000000019 0.000001323 0.000000408 5 7 -0.000000145 -0.000001105 0.000002445 6 7 0.000000064 -0.000000182 -0.000001059 7 7 -0.000000235 0.000000211 0.000003318 8 7 -0.000000248 -0.000001123 0.000004049 9 7 -0.000000026 0.000002598 0.000001240 10 6 0.000000028 0.000000009 -0.000000081 11 6 0.000000089 -0.000000412 -0.000001709 12 6 -0.000000060 -0.000001305 0.000001110 13 6 0.000000024 0.000000313 -0.000000463 14 6 0.000000181 0.000000988 -0.000002799 15 6 0.000000074 -0.000001039 -0.000001423 16 6 0.000000042 -0.000000862 -0.000000815 17 6 0.000000061 0.000001835 -0.000000226 18 6 0.000000008 -0.000001076 -0.000000923 19 6 0.000000057 -0.000000619 -0.000001091 20 6 0.000000055 0.000002142 -0.000000486 21 6 -0.000000152 -0.000001933 0.000002866 22 6 0.000000053 -0.000002647 -0.000001193 23 6 0.000000090 0.000000906 -0.000000902 24 6 0.000000018 -0.000000290 -0.000000481 25 6 -0.000000365 0.000000135 0.000004273 26 6 0.000000087 -0.000001065 -0.000000574 27 6 0.000000044 0.000001286 0.000000007 28 6 0.000000002 -0.000000313 -0.000000211 29 6 0.000000096 0.000002002 0.000000575 30 6 0.000000042 0.000001220 0.000000387 31 6 -0.000000202 0.000001974 0.000000951 32 1 0.000000127 -0.000001332 -0.000002223 33 1 -0.000000115 -0.000001334 0.000001438 34 1 -0.000000078 -0.000002445 0.000000560 35 1 0.000000184 0.000001925 -0.000002300 36 1 0.000000218 0.000001441 -0.000002990 37 1 0.000000260 0.000000656 -0.000003923 38 1 -0.000000081 0.000001474 0.000001531 39 1 0.000000053 0.000002785 0.000000089 40 1 0.000000067 -0.000001568 -0.000001402 41 1 0.000000075 0.000003301 -0.000000369 42 1 -0.000000213 -0.000002982 0.000002376 43 1 0.000000022 -0.000003565 -0.000001162 44 1 -0.000000317 0.000000979 0.000005151 45 1 0.000000023 -0.000002279 -0.000000967 46 1 0.000000021 0.000001853 0.000000119 47 1 -0.000000027 -0.000000943 -0.000000191 48 1 -0.000000017 0.000003202 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001475 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 0.000000031 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= -2.23D-11 DEPred=-3.64D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.25118083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 0.00000 -0.00000 -0.00000 3.12556 D5 -2.88203 -0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 0.00000 0.00000 -0.00000 -0.00000 -0.80308 D7 1.32071 0.00000 0.00000 -0.00000 -0.00000 1.32071 D8 3.02904 -0.00000 0.00000 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 0.00000 0.00000 0.00000 0.00000 -1.02210 D11 1.05277 0.00000 0.00000 0.00000 0.00000 1.05277 D12 3.12415 0.00000 0.00000 0.00000 0.00000 3.12415 D13 1.96262 0.00000 0.00000 -0.00001 -0.00001 1.96261 D14 -2.24570 -0.00000 0.00000 -0.00001 -0.00001 -2.24571 D15 -0.17431 0.00000 0.00000 -0.00001 -0.00001 -0.17432 D16 -0.02115 -0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 0.00000 -0.00000 -0.00000 3.12576 D18 -3.01887 0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12805 0.00000 0.00000 0.00001 0.00001 0.12806 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D30 -0.90952 0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 0.00000 0.00000 -0.00000 -0.00000 1.23910 D32 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82686 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22359 0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18433 -0.00000 0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89978 -0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 -0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89797 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25912 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D59 1.03373 -0.00000 0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 0.00000 0.00000 -0.00000 -0.00000 -3.12371 D61 1.05926 0.00000 0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86273 0.00000 0.00000 -0.00000 -0.00000 1.86272 D64 -1.27691 0.00000 0.00000 -0.00001 -0.00001 -1.27692 D65 -2.26088 0.00000 0.00000 -0.00000 -0.00000 -2.26088 D66 0.88267 -0.00000 0.00000 -0.00001 -0.00001 0.88266 D67 -0.17236 0.00000 0.00000 -0.00000 -0.00000 -0.17237 D68 2.97118 -0.00000 0.00000 -0.00001 -0.00001 2.97118 D69 0.00876 -0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00003 0.00003 -2.95272 D90 0.18921 0.00000 0.00000 0.00003 0.00003 0.18923 D91 0.19862 0.00000 0.00000 0.00003 0.00003 0.19865 D92 -2.94262 0.00000 0.00000 0.00003 0.00003 -2.94259 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.132905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571545 2.611223 2 9 0 -3.549526 -0.897132 1.751076 3 9 0 -6.947285 -0.978536 -1.464787 4 8 0 -0.786408 0.288448 -1.238355 5 7 0 -2.180535 2.002261 0.773490 6 7 0 1.563260 -1.046931 0.241370 7 7 0 -1.974254 2.736718 -0.338697 8 7 0 -3.798903 3.473436 0.762252 9 7 0 8.678235 0.816095 -1.719469 10 6 0 -1.504054 -0.188466 -0.127702 11 6 0 -0.870758 -1.550148 0.279588 12 6 0 -1.369842 0.828211 1.031405 13 6 0 -2.977505 -0.400395 -0.488769 14 6 0 -0.778381 -2.495455 -0.920787 15 6 0 0.492174 -1.365259 0.895449 16 6 0 -3.933657 -0.749689 0.462333 17 6 0 -3.426569 -0.254419 -1.801821 18 6 0 2.659917 -0.941214 1.072562 19 6 0 -5.271454 -0.949387 0.170830 20 6 0 -4.760799 -0.446789 -2.148061 21 6 0 -3.278502 2.444663 1.407123 22 6 0 2.403264 -1.186789 2.393784 23 6 0 -5.659412 -0.790787 -1.151155 24 6 0 3.963375 -0.574835 0.487431 25 6 0 -2.968154 3.607877 -0.299684 26 6 0 5.148927 -0.668181 1.227450 27 6 0 4.018641 -0.123095 -0.836917 28 6 0 6.363553 -0.309376 0.665064 29 6 0 5.229490 0.236647 -1.409422 30 6 0 6.405829 0.145849 -0.657935 31 6 0 7.664680 0.517204 -1.246627 32 1 0 -1.528605 -1.982805 1.041211 33 1 0 -0.322152 1.130805 1.103936 34 1 0 -1.694229 0.405387 1.982318 35 1 0 -0.109016 -2.071952 -1.670121 36 1 0 -1.764316 -2.646627 -1.366317 37 1 0 -0.385584 -3.463911 -0.603897 38 1 0 -1.010273 1.228982 -1.350738 39 1 0 -2.700454 0.008102 -2.562254 40 1 0 -5.980413 -1.215619 0.944450 41 1 0 -5.107666 -0.334444 -3.168015 42 1 0 -3.645467 1.993830 2.318736 43 1 0 3.080927 -1.154915 3.233788 44 1 0 -3.090167 4.364752 -1.060826 45 1 0 5.128726 -1.036481 2.247622 46 1 0 3.098640 -0.057500 -1.406015 47 1 0 7.280459 -0.384542 1.238705 48 1 0 5.271320 0.588774 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541207 4.239943 6.293880 0.000000 5 N 4.970441 3.352058 6.051193 2.988021 0.000000 6 N 2.561595 5.333126 8.680151 3.081194 4.857646 7 N 5.886840 4.478114 6.308901 2.866076 1.348681 8 N 7.036561 4.487965 5.889997 4.818890 2.187143 9 N 9.348775 12.825676 15.730303 9.491541 11.204229 10 C 3.804036 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347736 2.385729 3.818254 12 C 3.567236 2.871543 6.372062 2.404901 1.449875 13 C 4.983472 2.364500 4.128681 2.416048 2.828643 14 C 3.955746 4.168061 6.375920 2.801968 5.006602 15 C 1.746458 4.157713 7.814462 2.987078 4.300982 16 C 5.213299 1.352832 3.584427 3.724949 3.277726 17 C 6.213513 3.612654 3.610177 2.753661 3.643821 18 C 2.536445 6.246559 9.936692 4.327766 5.673047 19 C 6.521849 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603376 21 C 5.810720 3.370364 5.781533 4.225914 1.342661 22 C 1.716613 5.994388 10.117544 5.053985 5.814345 23 C 7.468292 3.589690 1.338742 4.991845 4.858802 24 C 3.983086 7.625244 11.091286 5.126795 6.668650 25 C 7.005978 4.983846 6.182728 4.081633 2.085677 26 C 4.704224 8.717206 12.396080 6.497964 7.813985 27 C 4.970671 8.035794 11.017147 4.839319 6.748358 28 C 6.078994 9.989695 13.496756 7.423094 8.851941 29 C 6.288889 9.399219 12.237384 6.018552 7.924076 30 C 6.759237 10.295641 13.424638 7.217028 8.900612 31 C 8.193566 11.693801 14.689940 8.454187 10.159455 32 H 2.793055 2.401399 6.053980 3.302403 4.046905 33 H 3.272979 3.866168 7.412155 2.532079 2.078995 34 H 3.201760 2.278630 6.433690 3.348215 2.061011 35 H 4.394182 4.992184 6.928177 2.493345 5.182822 36 H 4.823990 3.995728 5.445677 3.096344 5.134606 37 H 3.898099 4.705823 7.069239 3.826668 5.915917 38 H 5.159397 4.537556 6.335160 0.973319 2.545549 39 H 6.413110 4.488339 4.495939 2.344115 3.920992 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190556 2.588443 4.773349 5.437256 42 H 5.662986 2.947729 5.835410 4.871903 2.129291 43 H 2.453564 6.799102 11.075772 6.086019 6.610885 44 H 7.964193 5.983747 6.602368 4.685625 3.126261 45 H 4.431680 8.693563 12.633898 6.992587 8.051852 46 H 4.896165 7.407450 10.088229 3.904022 6.071454 47 H 6.783164 10.854208 14.494495 8.465405 9.768504 48 H 7.114330 9.875753 12.356789 6.181905 8.235071 6 7 8 9 10 6 N 0.000000 7 N 5.212148 0.000000 8 N 7.032626 2.254814 0.000000 9 N 7.611743 10.911959 12.996129 0.000000 10 C 3.206492 2.970237 4.412242 10.354800 0.000000 11 C 2.485786 4.469586 5.834671 10.038855 1.555997 12 C 3.569789 2.425880 3.601388 10.417836 1.547634 13 C 4.644314 3.297047 4.152869 11.783495 1.531777 14 C 2.988663 5.398572 6.898103 10.051460 2.545149 15 C 1.294750 4.942934 6.468698 8.866098 2.533102 16 C 5.509380 4.078719 4.235906 12.894641 2.562437 17 C 5.449871 3.632748 4.539825 12.152328 2.550115 18 C 1.380113 6.082300 7.829545 6.863216 4.398399 19 C 6.835774 4.971772 4.698888 14.187459 3.855052 20 C 6.786993 4.601451 4.976277 13.505044 3.841220 21 C 6.082176 2.198692 1.321003 12.465608 3.526715 22 C 2.314747 6.482517 7.927577 7.765672 4.756225 23 C 7.360144 5.165634 5.030529 14.438600 4.321718 24 C 2.458449 6.848672 8.758823 5.388414 5.515474 25 C 6.518718 1.322224 1.354964 12.060191 4.072516 26 C 3.738023 8.048967 9.870819 4.831503 6.806520 27 C 2.836383 6.658944 8.752506 4.834542 5.568430 28 C 4.875070 8.933378 10.844105 3.508623 7.908371 29 C 4.220655 7.700047 9.833862 3.510803 6.867615 30 C 5.067736 8.777261 10.827110 2.596135 7.934681 31 C 6.472092 9.932755 12.007857 1.157675 9.263673 32 H 3.327947 4.937272 5.916303 10.937769 2.141638 33 H 3.006881 2.718380 4.206241 9.438095 2.157383 34 H 3.968799 3.301610 3.915500 11.020886 2.200230 35 H 2.738791 5.326829 7.091053 9.249813 2.805834 36 H 4.026965 5.484568 6.791577 11.007363 2.764862 37 H 3.217804 6.406403 7.851362 10.085424 3.493748 38 H 3.786509 2.055908 4.156773 9.704310 1.936180 39 H 5.210821 3.594012 4.926203 11.438431 2.719753 40 H 7.578244 5.772067 5.174884 15.036632 4.716180 41 H 7.525476 5.220666 5.626706 13.909461 4.717079 42 H 6.379068 3.225955 2.153002 13.021820 3.915753 43 H 3.357013 7.311792 8.652293 7.729780 5.766774 44 H 7.255095 2.101720 2.149503 12.309430 4.911035 45 H 4.091174 8.448574 10.111787 5.636387 7.096130 46 H 2.459724 5.889064 8.046427 5.656262 4.778706 47 H 5.841215 9.893441 11.741518 3.485126 8.892310 48 H 4.856243 7.842353 10.040247 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858198 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862187 4.489376 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401308 5.874586 4.267434 2.215917 19 C 4.442844 4.372988 2.449217 4.875414 5.823868 20 C 4.716280 4.820085 2.436296 4.643586 6.140054 21 C 4.798654 2.529242 3.432108 6.006208 5.384730 22 C 3.914215 4.489168 6.154690 4.777222 2.434979 23 C 5.055181 5.077906 2.789944 5.175271 6.508504 24 C 4.935917 5.541448 7.011363 5.306232 3.583362 25 C 5.598201 3.471735 4.012741 6.513949 6.175297 26 C 6.157347 6.691186 8.309995 6.564056 4.720327 27 C 5.214335 5.781985 7.010289 5.352246 4.120683 28 C 7.350059 7.825196 9.412490 7.635514 5.970012 29 C 6.577113 7.061073 8.283006 6.617979 5.506422 30 C 7.530211 7.986272 9.400742 7.658880 6.298235 31 C 8.913865 9.322485 10.708522 8.970371 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857976 1.092921 3.454299 4.178206 2.633805 34 H 2.720571 1.090066 2.898681 4.204958 3.016095 35 H 2.157289 4.159191 3.523907 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746036 39 H 3.721827 3.918864 2.131424 3.557608 4.902520 40 H 5.163577 5.044024 3.425809 5.672586 6.474503 41 H 5.596007 5.740925 3.423491 5.335046 6.995179 42 H 4.941347 2.862579 3.749744 6.234450 5.516276 43 H 4.949679 5.347206 7.150617 5.826816 3.494812 44 H 6.458214 4.454669 4.800684 7.240608 7.035141 45 H 6.334890 6.869326 8.579244 6.860126 4.840876 46 H 4.563483 5.166510 6.154547 4.605471 3.714920 47 H 8.289806 8.737359 10.402415 8.606059 6.867345 48 H 7.047265 7.494780 8.532624 6.957104 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766023 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394959 4.195746 6.844042 4.125513 4.816329 22 C 6.639136 7.242884 1.368139 7.993697 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899007 7.743036 1.474997 9.247843 9.114463 25 C 4.527831 4.169400 7.365627 5.127888 4.803165 26 C 9.115118 9.104220 2.508727 10.477589 10.471187 27 C 8.082061 7.508624 2.482249 9.381054 8.882705 28 C 10.308613 10.096287 3.779179 11.663072 11.475354 29 C 9.404232 8.678852 3.761689 10.685209 10.040844 30 C 10.438484 9.906803 4.267105 11.757778 11.281192 31 C 11.791818 11.131911 5.705548 13.095940 12.495375 32 H 2.764046 3.830459 4.316203 3.979251 4.793525 33 H 4.121999 4.472099 3.631388 5.449172 5.724148 34 H 2.942718 4.213793 4.647534 4.232427 5.214411 35 H 4.574234 3.785093 4.058062 5.594642 4.950623 36 H 3.412972 2.945404 5.332016 4.188491 3.798595 37 H 4.592675 4.580769 4.295298 5.549302 5.534435 38 H 3.968443 2.870965 4.904327 5.021765 4.184541 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412064 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325084 4.699099 7.065783 3.989971 5.210841 43 H 7.553115 8.277424 2.212197 8.898664 9.537211 44 H 5.402684 4.690307 8.109752 5.874952 5.208072 45 H 9.241011 9.497509 2.735848 10.605866 10.838472 46 H 7.309107 6.540168 2.667728 8.563900 7.903984 47 H 11.246887 11.131135 4.656919 12.609914 12.508635 48 H 9.742285 8.761505 4.632127 10.968200 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762526 8.816471 0.000000 24 C 7.899872 2.538231 9.763689 0.000000 25 C 2.088677 7.687375 5.226482 8.133925 0.000000 26 C 8.985746 3.027863 11.067655 1.400670 9.300743 27 C 8.054650 3.765410 9.706146 1.400365 7.938770 28 C 10.055078 4.409332 12.168898 2.421337 10.166433 29 C 9.230069 4.947534 10.940315 2.420661 8.932977 30 C 10.165396 5.206672 12.111589 2.792280 9.999277 31 C 11.424129 6.621078 13.388479 4.230740 11.113331 32 H 4.774778 4.233519 4.826070 5.696569 5.926722 33 H 3.249331 3.803004 6.104449 4.653496 3.886819 34 H 2.645641 4.415176 5.193473 5.933297 4.133565 35 H 6.317823 4.859052 5.719930 4.845695 6.504862 36 H 5.992159 5.799846 4.319978 6.366722 6.458000 37 H 6.879274 4.684981 5.937874 5.333967 7.534746 38 H 3.772073 5.613343 5.072849 5.600874 3.255327 39 H 4.693285 7.213738 3.374145 7.351667 4.260196 40 H 4.572970 8.508081 2.162195 9.974889 5.821314 41 H 5.656958 9.384784 2.140186 9.782835 5.324165 42 H 1.081181 6.834407 4.883668 8.236880 3.149607 43 H 7.532330 1.079745 9.785389 2.942394 8.471186 44 H 3.132568 8.540007 5.760968 8.749233 1.080316 45 H 9.138177 2.733514 11.313531 2.160887 9.675655 46 H 7.405572 4.024588 8.792391 2.144887 7.173907 47 H 10.932722 5.075907 13.164981 3.406416 11.105860 48 H 9.555018 5.889510 11.091885 3.405840 9.031026 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144739 8.076385 7.523524 8.388892 33 H 5.760583 4.917485 6.853129 6.159319 7.024248 34 H 6.967866 6.392516 8.195968 7.711696 8.523452 35 H 6.165425 4.640025 7.103091 5.822133 6.956031 36 H 7.644266 6.331751 8.697787 7.564948 8.663198 37 H 6.465350 5.532861 7.557261 6.772891 7.691331 38 H 6.941327 5.232790 7.797647 6.318450 7.526734 39 H 8.742540 6.938316 9.626660 8.016561 9.304289 40 H 11.146389 10.215085 12.380340 11.546070 12.563448 41 H 11.163745 9.421686 12.094709 10.501218 11.793717 42 H 9.253030 8.554418 10.402877 9.785280 10.644442 43 H 2.922144 4.302859 4.253106 5.302091 5.281332 44 H 9.922162 8.409878 10.686393 9.294055 10.398818 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348122 3.339765 0.000000 34 H 9.900897 2.572270 1.783362 0.000000 35 H 8.204476 3.061781 4.242461 4.689394 0.000000 36 H 9.946362 2.508468 4.738247 4.531342 1.778360 37 H 9.003840 2.491295 4.902257 4.834513 1.775070 38 H 8.704727 4.038027 2.551191 3.500766 3.436631 39 H 10.460691 4.280410 4.511955 4.671559 3.440650 40 H 13.928104 4.518466 6.127566 4.698532 6.484026 41 H 12.944105 5.765792 6.580096 6.222928 5.499920 42 H 11.950383 4.682606 3.642111 2.538436 6.704331 43 H 6.624265 5.171129 4.619710 5.177145 5.921572 44 H 11.423874 6.866478 4.775617 5.185165 7.119667 45 H 4.588547 6.831619 5.976388 6.978688 6.622300 46 H 4.604824 5.577375 4.406103 5.887840 3.796950 47 H 2.671637 8.955057 7.753330 9.040020 8.118680 48 H 2.672689 8.057879 6.640637 8.249654 6.050708 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058465 4.609627 2.411438 0.000000 40 H 5.016265 6.225296 5.995520 4.955059 0.000000 41 H 4.446380 6.218225 4.747150 2.505784 4.295408 42 H 6.217089 6.996824 4.581951 5.353525 4.200143 43 H 6.845622 5.663566 6.590808 8.268680 9.346263 44 H 7.142174 8.295270 3.773999 4.624561 6.596605 45 H 7.947777 6.665673 7.467785 9.247817 11.186748 46 H 5.509401 4.938304 4.305956 5.913602 9.449611 47 H 9.680450 8.464390 8.834303 10.687379 13.290147 48 H 7.817163 7.195434 6.406390 7.993922 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426375 7.483066 0.000000 44 H 5.531093 4.165461 9.326995 0.000000 45 H 11.601970 9.283012 2.275969 10.376384 0.000000 46 H 8.397905 7.972747 4.767850 7.614250 4.292868 47 H 13.148663 11.233831 4.712738 11.635872 2.464323 48 H 10.445784 10.201580 6.321601 9.276757 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891432 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187270232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 766. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000109 -0.000002945 -0.000001738 2 9 0.000000022 -0.000002342 -0.000000913 3 9 0.000000056 0.000001154 -0.000001171 4 8 -0.000000050 0.000001329 0.000000386 5 7 -0.000000339 -0.000001371 0.000002381 6 7 -0.000000029 -0.000000168 -0.000000881 7 7 -0.000000048 0.000000182 0.000003193 8 7 -0.000000046 -0.000001130 0.000003950 9 7 -0.000000132 0.000002537 0.000001267 10 6 0.000000089 -0.000000030 -0.000000069 11 6 0.000000080 -0.000000337 -0.000001602 12 6 0.000000032 -0.000001311 0.000001021 13 6 -0.000000066 0.000000345 -0.000000536 14 6 0.000000167 0.000000932 -0.000002842 15 6 0.000000283 -0.000001073 -0.000001536 16 6 0.000000085 -0.000000755 -0.000000812 17 6 0.000000054 0.000001826 -0.000000273 18 6 -0.000000073 -0.000000995 -0.000001007 19 6 -0.000000034 -0.000000622 -0.000001149 20 6 0.000000066 0.000002124 -0.000000513 21 6 -0.000000128 -0.000001754 0.000002778 22 6 0.000000153 -0.000002780 -0.000001172 23 6 0.000000148 0.000000940 -0.000000807 24 6 -0.000000009 -0.000000291 -0.000000475 25 6 -0.000000651 0.000000176 0.000004589 26 6 0.000000133 -0.000001016 -0.000000559 27 6 -0.000000011 0.000001265 -0.000000100 28 6 -0.000000155 -0.000000407 0.000000067 29 6 -0.000000090 0.000001932 0.000000545 30 6 0.000000007 0.000001203 0.000000322 31 6 0.000000173 0.000002179 0.000000797 32 1 0.000000159 -0.000001335 -0.000002200 33 1 -0.000000073 -0.000001312 0.000001488 34 1 -0.000000132 -0.000002473 0.000000550 35 1 0.000000188 0.000001928 -0.000002291 36 1 0.000000234 0.000001436 -0.000002986 37 1 0.000000254 0.000000664 -0.000003937 38 1 -0.000000074 0.000001509 0.000001563 39 1 0.000000071 0.000002765 0.000000106 40 1 0.000000085 -0.000001562 -0.000001366 41 1 0.000000073 0.000003294 -0.000000383 42 1 -0.000000250 -0.000002966 0.000002372 43 1 0.000000055 -0.000003565 -0.000001147 44 1 -0.000000286 0.000000958 0.000005190 45 1 0.000000036 -0.000002254 -0.000000927 46 1 0.000000070 0.000001828 0.000000115 47 1 0.000000032 -0.000000919 -0.000000128 48 1 -0.000000019 0.000003209 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005190 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000061 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= 3.14D-11 DEPred=-4.13D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.79791523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 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2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.177243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744508 -1.571607 2.611202 2 9 0 -3.549521 -0.897136 1.751074 3 9 0 -6.947300 -0.978512 -1.464768 4 8 0 -0.786415 0.288433 -1.238373 5 7 0 -2.180513 2.002250 0.773488 6 7 0 1.563252 -1.046938 0.241362 7 7 0 -1.974231 2.736710 -0.338697 8 7 0 -3.798835 3.473475 0.762295 9 7 0 8.678218 0.816142 -1.719453 10 6 0 -1.504055 -0.188480 -0.127716 11 6 0 -0.870765 -1.550167 0.279567 12 6 0 -1.369830 0.828190 1.031394 13 6 0 -2.977510 -0.400399 -0.488775 14 6 0 -0.778388 -2.495466 -0.920814 15 6 0 0.492168 -1.365286 0.895432 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426581 -0.254418 -1.801823 18 6 0 2.659907 -0.941232 1.072557 19 6 0 -5.271459 -0.949376 0.170838 20 6 0 -4.760815 -0.446778 -2.148055 21 6 0 -3.278451 2.444682 1.407147 22 6 0 2.403255 -1.186842 2.393773 23 6 0 -5.659423 -0.790771 -1.151144 24 6 0 3.963364 -0.574835 0.487433 25 6 0 -2.968105 3.607899 -0.299657 26 6 0 5.148903 -0.668079 1.227486 27 6 0 4.018642 -0.123181 -0.836945 28 6 0 6.363526 -0.309262 0.665104 29 6 0 5.229490 0.236572 -1.409446 30 6 0 6.405816 0.145875 -0.657925 31 6 0 7.664664 0.517245 -1.246612 32 1 0 -1.528613 -1.982826 1.041187 33 1 0 -0.322137 1.130774 1.103926 34 1 0 -1.694220 0.405364 1.982305 35 1 0 -0.109019 -2.071961 -1.670143 36 1 0 -1.764322 -2.646630 -1.366349 37 1 0 -0.385598 -3.463927 -0.603930 38 1 0 -1.010271 1.228970 -1.350747 39 1 0 -2.700468 0.008101 -2.562260 40 1 0 -5.980414 -1.215605 0.944464 41 1 0 -5.107688 -0.334430 -3.168007 42 1 0 -3.645412 1.993855 2.318765 43 1 0 3.080916 -1.154992 3.233778 44 1 0 -3.090112 4.364782 -1.060791 45 1 0 5.128695 -1.036301 2.247685 46 1 0 3.098653 -0.057661 -1.406068 47 1 0 7.280421 -0.384348 1.238775 48 1 0 5.271328 0.588632 -2.434094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541222 4.239944 6.293879 0.000000 5 N 4.970452 3.352058 6.051197 2.988020 0.000000 6 N 2.561594 5.333115 8.680153 3.081195 4.857621 7 N 5.886854 4.478116 6.308908 2.866075 1.348681 8 N 7.036567 4.487993 5.890062 4.818905 2.187143 9 N 9.348779 12.825657 15.730304 9.491533 11.204180 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347737 2.385729 3.818254 12 C 3.567247 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955738 4.168072 6.375932 2.801964 5.006602 15 C 1.746457 4.157708 7.814462 2.987086 4.300976 16 C 5.213294 1.352832 3.584427 3.724948 3.277726 17 C 6.213515 3.612655 3.610177 2.753660 3.643825 18 C 2.536445 6.246545 9.936691 4.327772 5.673024 19 C 6.521841 2.337722 2.341901 4.861447 4.316159 20 C 7.363718 4.107708 2.351667 4.142935 4.603380 21 C 5.810725 3.370388 5.781575 4.225924 1.342661 22 C 1.716613 5.994375 10.117540 5.053999 5.814341 23 C 7.468286 3.589690 1.338743 4.991844 4.858805 24 C 3.983087 7.625228 11.091286 5.126796 6.668615 25 C 7.005989 4.983862 6.182769 4.081644 2.085677 26 C 4.704224 8.717178 12.396077 6.497951 7.813905 27 C 4.970675 8.035791 11.017152 4.839333 6.748369 28 C 6.078994 9.989666 13.496753 7.423080 8.851861 29 C 6.288893 9.399213 12.237389 6.018560 7.924075 30 C 6.759241 10.295624 13.424639 7.217023 8.900568 31 C 8.193570 11.693782 14.689941 8.454180 10.159408 32 H 2.793050 2.401402 6.053976 3.302403 4.046908 33 H 3.272992 3.866164 7.412156 2.532085 2.078995 34 H 3.201769 2.278621 6.433682 3.348216 2.061010 35 H 4.394176 4.992193 6.928196 2.493341 5.182820 36 H 4.823984 3.995746 5.445692 3.096333 5.134608 37 H 3.898087 4.705833 7.069247 3.826666 5.915918 38 H 5.159411 4.537556 6.335162 0.973319 2.545546 39 H 6.413115 4.488340 4.495940 2.344112 3.920994 40 H 6.937531 2.580947 2.606814 5.831341 4.982275 41 H 8.317335 5.190557 2.588443 4.773347 5.437261 42 H 5.662989 2.947761 5.835456 4.871916 2.129291 43 H 2.453563 6.799088 11.075766 6.086038 6.610888 44 H 7.964205 5.983764 6.602415 4.685636 3.126261 45 H 4.431680 8.693527 12.633895 6.992571 8.051744 46 H 4.896171 7.407461 10.088239 3.904056 6.071515 47 H 6.783163 10.854172 14.494489 8.465384 9.768399 48 H 7.114334 9.875754 12.356796 6.181919 8.235098 6 7 8 9 10 6 N 0.000000 7 N 5.212125 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611741 10.911909 12.996051 0.000000 10 C 3.206484 2.970239 4.412261 10.354786 0.000000 11 C 2.485787 4.469586 5.834689 10.038853 1.555997 12 C 3.569765 2.425881 3.601390 10.417801 1.547634 13 C 4.644312 3.297052 4.152909 11.783486 1.531778 14 C 2.988673 5.398571 6.898131 10.051466 2.545149 15 C 1.294749 4.942932 6.468697 8.866097 2.533103 16 C 5.509375 4.078722 4.235948 12.894629 2.562437 17 C 5.449874 3.632755 4.539874 12.152327 2.550116 18 C 1.380113 6.082280 7.829511 6.863217 4.398394 19 C 6.835771 4.971777 4.698942 14.187450 3.855052 20 C 6.786997 4.601459 4.976337 13.505047 3.841220 21 C 6.082150 2.198691 1.321003 12.465541 3.526731 22 C 2.314746 6.482518 7.927559 7.765677 4.756228 23 C 7.360145 5.165640 5.030590 14.438598 4.321718 24 C 2.458448 6.848639 8.758773 5.388415 5.515464 25 C 6.518696 1.322225 1.354963 12.060123 4.072530 26 C 3.738030 8.048886 9.870708 4.831504 6.806500 27 C 2.836373 6.658961 8.752511 4.834542 5.568434 28 C 4.875075 8.933295 10.843990 3.508625 7.908349 29 C 4.220647 7.700051 9.833852 3.510803 6.867614 30 C 5.067735 8.777216 10.827042 2.596135 7.934669 31 C 6.472091 9.932706 12.007782 1.157674 9.263660 32 H 3.327948 4.937274 5.916326 10.937768 2.141638 33 H 3.006848 2.718383 4.206232 9.438054 2.157384 34 H 3.968777 3.301610 3.915499 11.020854 2.200227 35 H 2.738798 5.326827 7.091076 9.249817 2.805835 36 H 4.026972 5.484568 6.791616 11.007367 2.764860 37 H 3.217820 6.406403 7.851388 10.085442 3.493748 38 H 3.786501 2.055905 4.156782 9.704288 1.936180 39 H 5.210826 3.594017 4.926246 11.438433 2.719752 40 H 7.578239 5.772070 5.174934 15.036621 4.716179 41 H 7.525483 5.220675 5.626767 13.909469 4.717080 42 H 6.379044 3.225955 2.153001 13.021754 3.915771 43 H 3.357013 7.311802 8.652278 7.729790 5.766780 44 H 7.255075 2.101720 2.149502 12.309358 4.911049 45 H 4.091190 8.448465 10.111640 5.636386 7.096105 46 H 2.459705 5.889138 8.046493 5.656262 4.778725 47 H 5.841222 9.893331 11.741369 3.485129 8.892282 48 H 4.856231 7.842389 10.040274 3.488463 7.199243 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530807 0.000000 14 C 1.530699 3.899694 3.067915 0.000000 15 C 1.507002 2.880427 3.858199 2.488045 0.000000 16 C 3.171039 3.063779 1.393136 3.862198 4.489373 17 C 3.541659 3.664612 1.395375 3.579302 4.885264 18 C 3.669507 4.401287 5.874584 4.267440 2.215918 19 C 4.442846 4.372986 2.449217 4.875427 5.823865 20 C 4.716281 4.820085 2.436296 4.643594 6.140056 21 C 4.798667 2.529243 3.432138 6.006229 5.384726 22 C 3.914214 4.489165 6.154690 4.777220 2.434979 23 C 5.055182 5.077905 2.789943 5.175282 6.508503 24 C 4.935917 5.541419 7.011358 5.306241 3.583362 25 C 5.598212 3.471737 4.012768 6.513967 6.175297 26 C 6.157356 6.691125 8.309982 6.564093 4.720333 27 C 5.214325 5.781991 7.010294 5.352221 4.120677 28 C 7.350064 7.825136 9.412476 7.635546 5.970016 29 C 6.577104 7.061071 8.283008 6.617959 5.506417 30 C 7.530210 7.986239 9.400736 7.658888 6.298234 31 C 8.913863 9.322450 10.708514 8.970379 7.718613 32 H 1.095456 2.815514 2.635178 2.162195 2.118054 33 H 2.857972 1.092922 3.454301 4.178200 2.633796 34 H 2.720569 1.090066 2.898676 4.204957 3.016088 35 H 2.157289 4.159186 3.523918 1.090369 2.728184 36 H 2.170188 4.240185 2.699540 1.092437 3.442273 37 H 2.162968 4.697368 4.014532 1.092069 2.724490 38 H 3.225056 2.442233 2.695899 3.756333 3.746039 39 H 3.721826 3.918863 2.131423 3.557609 4.902524 40 H 5.163578 5.044021 3.425809 5.672600 6.474498 41 H 5.596007 5.740926 3.423491 5.335053 6.995183 42 H 4.941365 2.862582 3.749777 6.234477 5.516274 43 H 4.949678 5.347209 7.150618 5.826812 3.494812 44 H 6.458226 4.454670 4.800712 7.240626 7.035142 45 H 6.334909 6.869244 8.579228 6.860188 4.840889 46 H 4.563465 5.166555 6.154564 4.605411 3.714909 47 H 8.289816 8.737282 10.402396 8.606105 6.867351 48 H 7.047249 7.494797 8.532631 6.957064 6.143608 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624513 6.766027 0.000000 19 C 1.383674 2.788895 7.982464 0.000000 20 C 2.755008 1.391782 8.104563 2.427062 0.000000 21 C 3.394991 4.195780 6.844009 4.125551 4.816368 22 C 6.639129 7.242888 1.368139 7.993689 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.898998 7.743039 1.474997 9.247836 9.114466 25 C 4.527856 4.169435 7.365601 5.127919 4.803206 26 C 9.115100 9.104217 2.508728 10.477575 10.471187 27 C 8.082062 7.508633 2.482250 9.381056 8.882713 28 C 10.308593 10.096283 3.779179 11.663058 11.475353 29 C 9.404230 8.678859 3.761690 10.685209 10.040851 30 C 10.438474 9.906804 4.267107 11.757770 11.281195 31 C 11.791806 11.131911 5.705549 13.095931 12.495378 32 H 2.764045 3.830455 4.316202 3.979249 4.793520 33 H 4.121997 4.472103 3.631361 5.449171 5.724152 34 H 2.942709 4.213788 4.647514 4.232419 5.214405 35 H 4.574247 3.785106 4.058067 5.594658 4.950639 36 H 3.412989 2.945407 5.332022 4.188511 3.798603 37 H 4.592684 4.580772 4.295311 5.549312 5.534441 38 H 3.968443 2.870969 4.904323 5.021766 4.184544 39 H 3.353083 1.083707 6.545743 3.872542 2.150235 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837989 2.167713 8.870520 3.398951 1.083164 42 H 3.325123 4.699134 7.065750 3.990015 5.210882 43 H 7.553107 8.277429 2.212198 8.898654 9.537213 44 H 5.402710 4.690347 8.109728 5.874986 5.208119 45 H 9.240989 9.497506 2.735851 10.605850 10.838472 46 H 7.309119 6.540185 2.667729 8.563910 7.903998 47 H 11.246862 11.131128 4.656919 12.609894 12.508632 48 H 9.742288 8.761514 4.632128 10.968204 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814923 0.000000 23 C 4.762566 8.816467 0.000000 24 C 7.899826 2.538233 9.763688 0.000000 25 C 2.088677 7.687367 5.226521 8.133882 0.000000 26 C 8.985647 3.027858 11.067649 1.400670 9.300644 27 C 8.054653 3.765420 9.706150 1.400365 7.938783 28 C 10.054977 4.409330 12.168892 2.421337 10.166329 29 C 9.230060 4.947543 10.940319 2.420662 8.932975 30 C 10.165336 5.206677 12.111588 2.792282 9.999218 31 C 11.424063 6.621083 13.388478 4.230741 11.113265 32 H 4.774797 4.233517 4.826065 5.696568 5.926736 33 H 3.249322 3.803000 6.104450 4.653460 3.886816 34 H 2.645640 4.415170 5.193465 5.933270 4.133565 35 H 6.317839 4.859050 5.719948 4.845701 6.504876 36 H 5.992189 5.799845 4.319993 6.366728 6.458022 37 H 6.879294 4.684979 5.937882 5.333984 7.534762 38 H 3.772079 5.613354 5.072850 5.600863 3.255335 39 H 4.693313 7.213746 3.374146 7.351673 4.260228 40 H 4.573005 8.508069 2.162196 9.974878 5.821342 41 H 5.656996 9.384789 2.140186 9.782843 5.324209 42 H 1.081181 6.834386 4.883713 8.236833 3.149606 43 H 7.532316 1.079745 9.785384 2.942399 8.471184 44 H 3.132567 8.540001 5.761012 8.749191 1.080316 45 H 9.138044 2.733501 11.313524 2.160888 9.675522 46 H 7.405630 4.024602 8.792402 2.144887 7.173982 47 H 10.932591 5.075901 13.164971 3.406416 11.105723 48 H 9.555040 5.889521 11.091891 3.405840 9.031061 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808266 6.144729 8.076392 7.523515 8.388892 33 H 5.760505 4.917494 6.853055 6.159318 7.024207 34 H 6.967809 6.392521 8.195913 7.711694 8.523422 35 H 6.165459 4.639995 7.103121 5.822110 6.956037 36 H 7.644301 6.331725 8.697816 7.564927 8.663204 37 H 6.465412 5.532830 7.557316 6.772869 7.691351 38 H 6.941290 5.232808 7.797609 6.318458 7.526715 39 H 8.742541 6.938328 9.626660 8.016571 9.304293 40 H 11.146371 10.215084 12.380321 11.546067 12.563438 41 H 11.163751 9.421697 12.094714 10.501229 11.793726 42 H 9.252932 8.554419 10.402778 9.785269 10.644383 43 H 2.922133 4.302877 4.253102 5.302108 5.281341 44 H 9.922060 8.409894 10.686284 9.294055 10.398756 45 H 1.084805 3.403079 2.134937 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348080 3.339764 0.000000 34 H 9.900866 2.572272 1.783362 0.000000 35 H 8.204481 3.061781 4.242451 4.689390 0.000000 36 H 9.946368 2.508470 4.738242 4.531343 1.778360 37 H 9.003859 2.491295 4.902252 4.834513 1.775070 38 H 8.704706 4.038027 2.551194 3.500764 3.436629 39 H 10.460694 4.280404 4.511959 4.671554 3.440660 40 H 13.928092 4.518464 6.127563 4.698522 6.484042 41 H 12.944114 5.765787 6.580101 6.222923 5.499937 42 H 11.950319 4.682631 3.642101 2.538436 6.704352 43 H 6.624275 5.171124 4.619715 5.177144 5.921568 44 H 11.423804 6.866493 4.775615 5.185165 7.119684 45 H 4.588546 6.831639 5.976284 6.978610 6.622357 46 H 4.604824 5.577356 4.406160 5.887877 3.796880 47 H 2.671640 8.955069 7.753236 9.039948 8.118723 48 H 2.672689 8.057864 6.640660 8.249669 6.050662 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058458 4.609626 2.411441 0.000000 40 H 5.016286 6.225307 5.995520 4.955059 0.000000 41 H 4.446384 6.218229 4.747154 2.505786 4.295409 42 H 6.217127 6.996850 4.581958 5.353554 4.200187 43 H 6.845618 5.663559 6.590824 8.268690 9.346247 44 H 7.142198 8.295288 3.774008 4.624598 6.596636 45 H 7.947836 6.665771 7.467736 9.247818 11.186726 46 H 5.509344 4.938226 4.306012 5.913620 9.449619 47 H 9.680495 8.464467 8.834251 10.687377 13.290123 48 H 7.817121 7.195383 6.406416 7.993934 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137086 0.000000 43 H 10.426380 7.483046 0.000000 44 H 5.531145 4.165460 9.326994 0.000000 45 H 11.601978 9.282880 2.275932 10.376247 0.000000 46 H 8.397920 7.972798 4.767874 7.614331 4.292869 47 H 13.148667 11.233702 4.712725 11.635729 2.464319 48 H 10.445796 10.201598 6.321622 9.276797 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891411 0.0619907 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3180479575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000002 0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 5 cycles NFock= 5 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 0.000000380 -0.000003202 -0.000001574 2 9 0.000000046 -0.000002300 -0.000001067 3 9 0.000000186 0.000001217 -0.000001103 4 8 0.000000095 0.000001470 0.000000629 5 7 0.000000191 -0.000000626 0.000002564 6 7 0.000000125 -0.000000304 -0.000001392 7 7 -0.000000380 0.000000300 0.000003218 8 7 -0.000000553 -0.000001401 0.000004262 9 7 0.000000114 0.000002872 0.000001220 10 6 -0.000000130 0.000000081 -0.000000371 11 6 0.000000167 -0.000000528 -0.000001805 12 6 -0.000000298 -0.000001384 0.000001070 13 6 0.000000238 0.000000354 -0.000000058 14 6 0.000000260 0.000001156 -0.000002712 15 6 -0.000000251 -0.000000844 -0.000001441 16 6 -0.000000083 -0.000000984 -0.000000977 17 6 0.000000028 0.000001803 -0.000000134 18 6 0.000000242 -0.000001226 -0.000000859 19 6 0.000000239 -0.000000562 -0.000000927 20 6 0.000000073 0.000002129 -0.000000436 21 6 -0.000000587 -0.000001979 0.000003140 22 6 -0.000000210 -0.000002325 -0.000001223 23 6 -0.000000109 0.000000848 -0.000001122 24 6 0.000000042 -0.000000302 -0.000000514 25 6 0.000000252 0.000000089 0.000003928 26 6 -0.000000209 -0.000001199 -0.000000486 27 6 0.000000054 0.000001170 0.000000379 28 6 0.000000391 -0.000000128 -0.000000457 29 6 0.000000120 0.000002149 0.000000364 30 6 -0.000000102 0.000001304 0.000000683 31 6 -0.000000229 0.000001494 0.000000908 32 1 0.000000040 -0.000001389 -0.000002260 33 1 -0.000000196 -0.000001350 0.000001342 34 1 0.000000017 -0.000002425 0.000000594 35 1 0.000000127 0.000001870 -0.000002273 36 1 0.000000171 0.000001450 -0.000003017 37 1 0.000000258 0.000000629 -0.000003885 38 1 -0.000000066 0.000001410 0.000001476 39 1 -0.000000038 0.000002728 0.000000017 40 1 0.000000010 -0.000001543 -0.000001497 41 1 0.000000084 0.000003285 -0.000000324 42 1 -0.000000072 -0.000003084 0.000002403 43 1 -0.000000042 -0.000003549 -0.000001153 44 1 -0.000000281 0.000000990 0.000005080 45 1 -0.000000008 -0.000002274 -0.000001084 46 1 -0.000000068 0.000001853 0.000000123 47 1 -0.000000076 -0.000000923 -0.000000291 48 1 0.000000038 0.000003178 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005080 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000093 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= -1.41D-11 DEPred=-4.18D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.13208296D-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: 0.41724 0.58276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.327907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571572 2.611215 2 9 0 -3.549525 -0.897131 1.751075 3 9 0 -6.947291 -0.978524 -1.464781 4 8 0 -0.786410 0.288441 -1.238362 5 7 0 -2.180525 2.002256 0.773490 6 7 0 1.563256 -1.046935 0.241367 7 7 0 -1.974242 2.736715 -0.338696 8 7 0 -3.798873 3.473452 0.762271 9 7 0 8.678226 0.816119 -1.719463 10 6 0 -1.504054 -0.188473 -0.127707 11 6 0 -0.870761 -1.550157 0.279580 12 6 0 -1.369836 0.828201 1.031401 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778385 -2.495461 -0.920798 15 6 0 0.492171 -1.365272 0.895442 16 6 0 -3.933658 -0.749686 0.462333 17 6 0 -3.426573 -0.254421 -1.801822 18 6 0 2.659912 -0.941222 1.072560 19 6 0 -5.271457 -0.949379 0.170832 20 6 0 -4.760804 -0.446786 -2.148060 21 6 0 -3.278480 2.444670 1.407133 22 6 0 2.403260 -1.186812 2.393779 23 6 0 -5.659416 -0.790779 -1.151152 24 6 0 3.963370 -0.574836 0.487431 25 6 0 -2.968131 3.607887 -0.299671 26 6 0 5.148917 -0.668138 1.227465 27 6 0 4.018640 -0.123131 -0.836929 28 6 0 6.363541 -0.309327 0.665080 29 6 0 5.229488 0.236616 -1.409433 30 6 0 6.405822 0.145861 -0.657931 31 6 0 7.664672 0.517223 -1.246621 32 1 0 -1.528609 -1.982814 1.041202 33 1 0 -0.322145 1.130790 1.103933 34 1 0 -1.694225 0.405376 1.982313 35 1 0 -0.109018 -2.071958 -1.670130 36 1 0 -1.764320 -2.646629 -1.366330 37 1 0 -0.385591 -3.463919 -0.603910 38 1 0 -1.010271 1.228976 -1.350741 39 1 0 -2.700458 0.008098 -2.562257 40 1 0 -5.980415 -1.215608 0.944455 41 1 0 -5.107673 -0.334441 -3.168013 42 1 0 -3.645444 1.993839 2.318748 43 1 0 3.080922 -1.154948 3.233784 44 1 0 -3.090141 4.364766 -1.060809 45 1 0 5.128713 -1.036405 2.247648 46 1 0 3.098644 -0.057568 -1.406037 47 1 0 7.280442 -0.384458 1.238734 48 1 0 5.271322 0.588715 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541213 4.239943 6.293879 0.000000 5 N 4.970446 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333122 8.680151 3.081194 4.857635 7 N 5.886845 4.478113 6.308905 2.866076 1.348681 8 N 7.036563 4.487973 5.890024 4.818896 2.187143 9 N 9.348777 12.825668 15.730301 9.491535 11.204205 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567240 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168067 6.375925 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300979 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246554 9.936691 4.327767 5.673036 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810722 3.370370 5.781550 4.225918 1.342661 22 C 1.716613 5.994384 10.117543 5.053990 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625238 11.091285 5.126794 6.668634 25 C 7.005982 4.983850 6.182746 4.081638 2.085677 26 C 4.704224 8.717195 12.396078 6.497957 7.813950 27 C 4.970672 8.035793 11.017147 4.839323 6.748361 28 C 6.078994 9.989683 13.496754 7.423086 8.851905 29 C 6.288891 9.399216 12.237384 6.018553 7.924073 30 C 6.759239 10.295634 13.424637 7.217023 8.900591 31 C 8.193568 11.693793 14.689939 8.454182 10.159433 32 H 2.793053 2.401402 6.053979 3.302403 4.046906 33 H 3.272984 3.866166 7.412156 2.532082 2.078995 34 H 3.201764 2.278625 6.433687 3.348215 2.061011 35 H 4.394180 4.992189 6.928184 2.493344 5.182821 36 H 4.823987 3.995738 5.445682 3.096340 5.134607 37 H 3.898094 4.705830 7.069242 3.826668 5.915918 38 H 5.159402 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488340 4.495939 2.344114 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662987 2.947738 5.835428 4.871908 2.129291 43 H 2.453563 6.799097 11.075770 6.086026 6.610885 44 H 7.964198 5.983751 6.602389 4.685630 3.126261 45 H 4.431681 8.693549 12.633897 6.992579 8.051805 46 H 4.896167 7.407454 10.088231 3.904034 6.071478 47 H 6.783164 10.854194 14.494492 8.465394 9.768457 48 H 7.114331 9.875753 12.356789 6.181908 8.235080 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911933 12.996092 0.000000 10 C 3.206488 2.970238 4.412250 10.354792 0.000000 11 C 2.485787 4.469587 5.834679 10.038854 1.555997 12 C 3.569779 2.425880 3.601389 10.417819 1.547634 13 C 4.644313 3.297049 4.152885 11.783489 1.531778 14 C 2.988667 5.398572 6.898115 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078719 4.235921 12.894635 2.562437 17 C 5.449871 3.632753 4.539848 12.152325 2.550115 18 C 1.380113 6.082290 7.829530 6.863217 4.398396 19 C 6.835773 4.971774 4.698909 14.187454 3.855052 20 C 6.786993 4.601457 4.976304 13.505042 3.841220 21 C 6.082165 2.198692 1.321003 12.465576 3.526722 22 C 2.314747 6.482516 7.927568 7.765674 4.756226 23 C 7.360144 5.165637 5.030554 14.438597 4.321718 24 C 2.458449 6.848656 8.758800 5.388414 5.515469 25 C 6.518709 1.322225 1.354963 12.060158 4.072522 26 C 3.738026 8.048930 9.870770 4.831504 6.806511 27 C 2.836379 6.658949 8.752506 4.834542 5.568430 28 C 4.875072 8.933339 10.844054 3.508624 7.908360 29 C 4.220651 7.700045 9.833855 3.510803 6.867613 30 C 5.067736 8.777238 10.827079 2.596135 7.934674 31 C 6.472092 9.932730 12.007822 1.157675 9.263666 32 H 3.327948 4.937273 5.916312 10.937768 2.141638 33 H 3.006867 2.718381 4.206237 9.438075 2.157383 34 H 3.968789 3.301610 3.915499 11.020871 2.200229 35 H 2.738794 5.326829 7.091063 9.249815 2.805835 36 H 4.026968 5.484569 6.791594 11.007365 2.764861 37 H 3.217811 6.406404 7.851373 10.085434 3.493748 38 H 3.786505 2.055907 4.156777 9.704297 1.936180 39 H 5.210821 3.594018 4.926224 11.438428 2.719753 40 H 7.578243 5.772067 5.174901 15.036626 4.716180 41 H 7.525478 5.220673 5.626735 13.909461 4.717079 42 H 6.379058 3.225955 2.153002 13.021790 3.915760 43 H 3.357013 7.311794 8.652285 7.729784 5.766776 44 H 7.255086 2.101720 2.149503 12.309394 4.911041 45 H 4.091181 8.448525 10.111723 5.636387 7.096119 46 H 2.459716 5.889093 8.046453 5.656262 4.778712 47 H 5.841218 9.893391 11.741453 3.485127 8.892297 48 H 4.856238 7.842365 10.040255 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862192 4.489376 17 C 3.541658 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401298 5.874584 4.267437 2.215917 19 C 4.442846 4.372987 2.449217 4.875420 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798659 2.529243 3.432120 6.006216 5.384728 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789943 5.175275 6.508504 24 C 4.935917 5.541435 7.011360 5.306236 3.583362 25 C 5.598205 3.471736 4.012753 6.513957 6.175297 26 C 6.157351 6.691159 8.309988 6.564072 4.720330 27 C 5.214331 5.781986 7.010290 5.352236 4.120680 28 C 7.350061 7.825169 9.412483 7.635528 5.970014 29 C 6.577109 7.061071 8.283005 6.617971 5.506420 30 C 7.530211 7.986256 9.400738 7.658884 6.298234 31 C 8.913864 9.322469 10.708516 8.970375 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159189 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746037 39 H 3.721825 3.918865 2.131423 3.557606 4.902520 40 H 5.163578 5.044022 3.425809 5.672593 6.474502 41 H 5.596006 5.740927 3.423491 5.335047 6.995179 42 H 4.941354 2.862580 3.749757 6.234461 5.516275 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458219 4.454669 4.800697 7.240616 7.035141 45 H 6.334898 6.869291 8.579237 6.860153 4.840882 46 H 4.563475 5.166527 6.154552 4.605445 3.714915 47 H 8.289810 8.737325 10.402406 8.606079 6.867348 48 H 7.047258 7.494785 8.532625 6.957088 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394970 4.195762 6.844027 4.125527 4.816347 22 C 6.639134 7.242885 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247840 9.114462 25 C 4.527840 4.169418 7.365615 5.127900 4.803185 26 C 9.115110 9.104217 2.508727 10.477583 10.471186 27 C 8.082061 7.508625 2.482250 9.381054 8.882706 28 C 10.308604 10.096283 3.779179 11.663066 11.475352 29 C 9.404230 8.678852 3.761690 10.685208 10.040844 30 C 10.438479 9.906801 4.267106 11.757773 11.281190 31 C 11.791812 11.131908 5.705548 13.095935 12.495373 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121998 4.472102 3.631376 5.449171 5.724150 34 H 2.942714 4.213791 4.647525 4.232423 5.214409 35 H 4.574240 3.785096 4.058064 5.594649 4.950628 36 H 3.412980 2.945403 5.332019 4.188500 3.798596 37 H 4.592680 4.580769 4.295304 5.549307 5.534436 38 H 3.968442 2.870967 4.904324 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837989 2.167713 8.870514 3.398951 1.083164 42 H 3.325098 4.699114 7.065769 3.989987 5.210859 43 H 7.553113 8.277425 2.212197 8.898661 9.537212 44 H 5.402694 4.690327 8.109740 5.874965 5.208095 45 H 9.241003 9.497506 2.735849 10.605860 10.838471 46 H 7.309111 6.540172 2.667728 8.563903 7.903987 47 H 11.246877 11.131130 4.656919 12.609905 12.508632 48 H 9.742285 8.761505 4.632128 10.968200 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762543 8.816469 0.000000 24 C 7.899852 2.538232 9.763688 0.000000 25 C 2.088677 7.687370 5.226499 8.133904 0.000000 26 C 8.985703 3.027861 11.067652 1.400670 9.300698 27 C 8.054650 3.765414 9.706146 1.400365 7.938773 28 C 10.055033 4.409331 12.168894 2.421337 10.166386 29 C 9.230063 4.947538 10.940315 2.420662 8.932972 30 C 10.165368 5.206674 12.111587 2.792281 9.999248 31 C 11.424099 6.621080 13.388477 4.230741 11.113298 32 H 4.774785 4.233518 4.826068 5.696569 5.926728 33 H 3.249327 3.803001 6.104449 4.653480 3.886818 34 H 2.645641 4.415173 5.193470 5.933285 4.133565 35 H 6.317829 4.859051 5.719937 4.845698 6.504869 36 H 5.992171 5.799845 4.319984 6.366725 6.458010 37 H 6.879282 4.684981 5.937877 5.333975 7.534753 38 H 3.772076 5.613346 5.072849 5.600867 3.255331 39 H 4.693299 7.213740 3.374146 7.351667 4.260214 40 H 4.572982 8.508077 2.162195 9.974884 5.821324 41 H 5.656976 9.384785 2.140186 9.782836 5.324188 42 H 1.081181 6.834398 4.883686 8.236860 3.149607 43 H 7.532323 1.079745 9.785387 2.942396 8.471183 44 H 3.132568 8.540003 5.760988 8.749213 1.080316 45 H 9.138120 2.733509 11.313528 2.160887 9.675596 46 H 7.405595 4.024594 8.792394 2.144887 7.173937 47 H 10.932665 5.075905 13.164976 3.406416 11.105798 48 H 9.555025 5.889514 11.091885 3.405840 9.031037 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076388 7.523520 8.388892 33 H 5.760548 4.917487 6.853096 6.159317 7.024229 34 H 6.967841 6.392517 8.195943 7.711694 8.523438 35 H 6.165439 4.640012 7.103104 5.822124 6.956034 36 H 7.644281 6.331740 8.697800 7.564940 8.663201 37 H 6.465377 5.532849 7.557286 6.772883 7.691341 38 H 6.941309 5.232795 7.797628 6.318450 7.526723 39 H 8.742538 6.938318 9.626657 8.016562 9.304288 40 H 11.146382 10.215084 12.380333 11.546067 12.563444 41 H 11.163745 9.421688 12.094709 10.501219 11.793717 42 H 9.252988 8.554417 10.402834 9.785274 10.644416 43 H 2.922140 4.302867 4.253104 5.302098 5.281336 44 H 9.922116 8.409881 10.686343 9.294051 10.398787 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348102 3.339764 0.000000 34 H 9.900882 2.572270 1.783362 0.000000 35 H 8.204479 3.061781 4.242457 4.689393 0.000000 36 H 9.946365 2.508469 4.738245 4.531342 1.778360 37 H 9.003850 2.491295 4.902255 4.834513 1.775070 38 H 8.704715 4.038027 2.551192 3.500765 3.436630 39 H 10.460689 4.280406 4.511957 4.671558 3.440651 40 H 13.928098 4.518467 6.127564 4.698528 6.484034 41 H 12.944105 5.765789 6.580099 6.222927 5.499924 42 H 11.950354 4.682616 3.642107 2.538436 6.704339 43 H 6.624269 5.171127 4.619711 5.177144 5.921570 44 H 11.423839 6.866484 4.775616 5.185165 7.119675 45 H 4.588547 6.831628 5.976343 6.978655 6.622325 46 H 4.604824 5.577367 4.406126 5.887854 3.796921 47 H 2.671638 8.955062 7.753289 9.039989 8.118698 48 H 2.672689 8.057873 6.640645 8.249659 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058459 4.609623 2.411441 0.000000 40 H 5.016275 6.225302 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217103 6.996834 4.581954 5.353539 4.200157 43 H 6.845621 5.663564 6.590813 8.268683 9.346258 44 H 7.142185 8.295278 3.774003 4.624582 6.596616 45 H 7.947802 6.665715 7.467763 9.247815 11.186740 46 H 5.509377 4.938272 4.305977 5.913606 9.449613 47 H 9.680470 8.464425 8.834278 10.687375 13.290137 48 H 7.817146 7.195414 6.406398 7.993923 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137064 0.000000 43 H 10.426376 7.483058 0.000000 44 H 5.531120 4.165460 9.326992 0.000000 45 H 11.601972 9.282956 2.275953 10.376324 0.000000 46 H 8.397908 7.972767 4.767860 7.614281 4.292868 47 H 13.148662 11.233776 4.712733 11.635807 2.464321 48 H 10.445785 10.201585 6.321610 9.276769 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185362421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3462 3305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2824 2632. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000100 -0.000003041 -0.000001626 2 9 0.000000038 -0.000002316 -0.000000996 3 9 0.000000148 0.000001191 -0.000001128 4 8 0.000000010 0.000001344 0.000000460 5 7 -0.000000142 -0.000000964 0.000002379 6 7 0.000000126 -0.000000127 -0.000001102 7 7 -0.000000307 0.000000228 0.000003248 8 7 -0.000000309 -0.000001149 0.000004187 9 7 -0.000000040 0.000002627 0.000001245 10 6 0.000000037 0.000000071 -0.000000155 11 6 0.000000114 -0.000000450 -0.000001768 12 6 -0.000000163 -0.000001317 0.000001057 13 6 0.000000149 0.000000335 -0.000000332 14 6 0.000000216 0.000000995 -0.000002786 15 6 0.000000086 -0.000001027 -0.000001461 16 6 -0.000000071 -0.000000911 -0.000000735 17 6 -0.000000035 0.000001833 -0.000000359 18 6 0.000000018 -0.000001102 -0.000000927 19 6 0.000000050 -0.000000594 -0.000001122 20 6 0.000000036 0.000002123 -0.000000444 21 6 -0.000000262 -0.000001983 0.000002985 22 6 0.000000035 -0.000002603 -0.000001243 23 6 0.000000063 0.000000895 -0.000000954 24 6 0.000000094 -0.000000304 -0.000000406 25 6 -0.000000091 0.000000050 0.000004158 26 6 -0.000000106 -0.000001085 -0.000000554 27 6 -0.000000047 0.000001189 0.000000166 28 6 -0.000000034 -0.000000378 0.000000097 29 6 -0.000000130 0.000002018 0.000000347 30 6 -0.000000091 0.000001194 0.000000459 31 6 0.000000246 0.000002056 0.000000749 32 1 0.000000070 -0.000001356 -0.000002194 33 1 -0.000000095 -0.000001339 0.000001416 34 1 -0.000000068 -0.000002477 0.000000598 35 1 0.000000177 0.000001925 -0.000002293 36 1 0.000000184 0.000001445 -0.000002998 37 1 0.000000255 0.000000660 -0.000003908 38 1 -0.000000090 0.000001486 0.000001543 39 1 0.000000050 0.000002767 0.000000076 40 1 0.000000070 -0.000001555 -0.000001419 41 1 0.000000095 0.000003293 -0.000000340 42 1 -0.000000180 -0.000002992 0.000002388 43 1 -0.000000021 -0.000003569 -0.000001192 44 1 -0.000000316 0.000001011 0.000005135 45 1 0.000000030 -0.000002214 -0.000001044 46 1 0.000000025 0.000001819 0.000000098 47 1 0.000000043 -0.000000889 -0.000000186 48 1 0.000000030 0.000003188 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005135 RMS 0.000001474 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 0.000000050 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= -3.32D-11 DEPred=-5.33D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.34281237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65167 0.34833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 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0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 0.00000 2.07466 A40 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20615 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09870 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 0.00000 2.08777 A76 2.10435 0.00000 -0.00000 0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A79 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A80 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A83 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A84 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00646 0.00000 -0.00000 0.00000 -0.00000 0.00646 D2 -3.13338 0.00000 -0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 -0.00000 0.00000 -0.00672 D4 3.12557 -0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88203 0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13240 0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02368 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 0.00000 -0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.145669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571581 2.611210 2 9 0 -3.549522 -0.897133 1.751074 3 9 0 -6.947293 -0.978521 -1.464777 4 8 0 -0.786411 0.288441 -1.238365 5 7 0 -2.180524 2.002254 0.773491 6 7 0 1.563256 -1.046935 0.241364 7 7 0 -1.974245 2.736712 -0.338696 8 7 0 -3.798865 3.473458 0.762283 9 7 0 8.678227 0.816120 -1.719459 10 6 0 -1.504054 -0.188473 -0.127711 11 6 0 -0.870762 -1.550158 0.279574 12 6 0 -1.369834 0.828199 1.031399 13 6 0 -2.977508 -0.400397 -0.488773 14 6 0 -0.778384 -2.495460 -0.920805 15 6 0 0.492171 -1.365275 0.895438 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426576 -0.254419 -1.801823 18 6 0 2.659911 -0.941224 1.072559 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760808 -0.446783 -2.148058 21 6 0 -3.278471 2.444673 1.407142 22 6 0 2.403258 -1.186819 2.393777 23 6 0 -5.659418 -0.790777 -1.151150 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968130 3.607888 -0.299665 26 6 0 5.148912 -0.668116 1.227473 27 6 0 4.018643 -0.123151 -0.836935 28 6 0 6.363537 -0.309305 0.665090 29 6 0 5.229491 0.236596 -1.409438 30 6 0 6.405822 0.145862 -0.657929 31 6 0 7.664672 0.517225 -1.246618 32 1 0 -1.528610 -1.982817 1.041195 33 1 0 -0.322143 1.130788 1.103930 34 1 0 -1.694222 0.405373 1.982311 35 1 0 -0.109017 -2.071955 -1.670136 36 1 0 -1.764319 -2.646627 -1.366338 37 1 0 -0.385592 -3.463919 -0.603919 38 1 0 -1.010273 1.228977 -1.350743 39 1 0 -2.700461 0.008101 -2.562259 40 1 0 -5.980414 -1.215609 0.944457 41 1 0 -5.107678 -0.334437 -3.168011 42 1 0 -3.645432 1.993844 2.318759 43 1 0 3.080919 -1.154959 3.233782 44 1 0 -3.090142 4.364768 -1.060802 45 1 0 5.128707 -1.036366 2.247663 46 1 0 3.098650 -0.057604 -1.406049 47 1 0 7.280436 -0.384420 1.238750 48 1 0 5.271328 0.588679 -2.434079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541215 4.239943 6.293879 0.000000 5 N 4.970446 3.352055 6.051194 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081196 4.857633 7 N 5.886847 4.478111 6.308901 2.866075 1.348681 8 N 7.036562 4.487978 5.890035 4.818900 2.187143 9 N 9.348778 12.825666 15.730304 9.491537 11.204203 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567241 2.871540 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168068 6.375926 2.801966 5.006602 15 C 1.746457 4.157710 7.814461 2.987083 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246551 9.936691 4.327769 5.673034 19 C 6.521843 2.337722 2.341901 4.861448 4.316156 20 C 7.363718 4.107708 2.351667 4.142936 4.603379 21 C 5.810720 3.370376 5.781560 4.225921 1.342661 22 C 1.716613 5.994379 10.117541 5.053993 5.814342 23 C 7.468288 3.589690 1.338742 4.991845 4.858804 24 C 3.983087 7.625235 11.091286 5.126796 6.668631 25 C 7.005983 4.983851 6.182749 4.081640 2.085677 26 C 4.704224 8.717189 12.396078 6.497956 7.813937 27 C 4.970673 8.035793 11.017150 4.839329 6.748369 28 C 6.078994 9.989677 13.496754 7.423085 8.851894 29 C 6.288892 9.399216 12.237387 6.018558 7.924080 30 C 6.759239 10.295631 13.424639 7.217026 8.900589 31 C 8.193569 11.693790 14.689941 8.454184 10.159431 32 H 2.793053 2.401401 6.053977 3.302403 4.046906 33 H 3.272987 3.866166 7.412155 2.532082 2.078995 34 H 3.201762 2.278625 6.433687 3.348215 2.061011 35 H 4.394179 4.992190 6.928188 2.493343 5.182821 36 H 4.823987 3.995740 5.445685 3.096337 5.134607 37 H 3.898093 4.705830 7.069243 3.826667 5.915917 38 H 5.159405 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920996 40 H 6.937536 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662984 2.947748 5.835443 4.871912 2.129291 43 H 2.453563 6.799092 11.075768 6.086029 6.610885 44 H 7.964199 5.983752 6.602390 4.685631 3.126261 45 H 4.431680 8.693541 12.633896 6.992577 8.051785 46 H 4.896168 7.407458 10.088236 3.904045 6.071498 47 H 6.783163 10.854186 14.494491 8.465392 9.768440 48 H 7.114332 9.875755 12.356794 6.181915 8.235095 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911935 12.996088 0.000000 10 C 3.206488 2.970237 4.412253 10.354792 0.000000 11 C 2.485787 4.469585 5.834682 10.038854 1.555997 12 C 3.569776 2.425880 3.601389 10.417817 1.547634 13 C 4.644313 3.297046 4.152893 11.783490 1.531778 14 C 2.988668 5.398570 6.898120 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078716 4.235928 12.894634 2.562437 17 C 5.449873 3.632750 4.539857 12.152328 2.550115 18 C 1.380113 6.082291 7.829526 6.863217 4.398396 19 C 6.835772 4.971770 4.698918 14.187454 3.855052 20 C 6.786995 4.601453 4.976315 13.505046 3.841220 21 C 6.082162 2.198692 1.321003 12.465571 3.526725 22 C 2.314747 6.482518 7.927564 7.765675 4.756226 23 C 7.360145 5.165633 5.030565 14.438600 4.321718 24 C 2.458449 6.848657 8.758795 5.388415 5.515469 25 C 6.518708 1.322225 1.354963 12.060158 4.072523 26 C 3.738027 8.048920 9.870752 4.831504 6.806508 27 C 2.836377 6.658962 8.752515 4.834542 5.568434 28 C 4.875073 8.933331 10.844037 3.508624 7.908358 29 C 4.220650 7.700057 9.833863 3.510803 6.867616 30 C 5.067735 8.777240 10.827074 2.596135 7.934674 31 C 6.472092 9.932732 12.007817 1.157675 9.263666 32 H 3.327948 4.937272 5.916315 10.937768 2.141638 33 H 3.006863 2.718383 4.206235 9.438072 2.157383 34 H 3.968785 3.301610 3.915499 11.020867 2.200229 35 H 2.738794 5.326828 7.091068 9.249815 2.805835 36 H 4.026969 5.484565 6.791600 11.007365 2.764861 37 H 3.217813 6.406402 7.851377 10.085434 3.493748 38 H 3.786507 2.055906 4.156780 9.704300 1.936180 39 H 5.210824 3.594015 4.926232 11.438433 2.719753 40 H 7.578241 5.772064 5.174910 15.036626 4.716179 41 H 7.525480 5.220669 5.626746 13.909466 4.717079 42 H 6.379054 3.225955 2.153001 13.021782 3.915766 43 H 3.357013 7.311798 8.652281 7.729787 5.766776 44 H 7.255086 2.101720 2.149503 12.309396 4.911042 45 H 4.091184 8.448508 10.111696 5.636387 7.096114 46 H 2.459712 5.889118 8.046476 5.656262 4.778720 47 H 5.841220 9.893377 11.741428 3.485128 8.892293 48 H 4.856236 7.842385 10.040272 3.488463 7.199243 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862194 4.489374 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669506 4.401296 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798662 2.529243 3.432127 6.006221 5.384727 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175277 6.508503 24 C 4.935917 5.541432 7.011360 5.306237 3.583362 25 C 5.598206 3.471736 4.012755 6.513959 6.175298 26 C 6.157352 6.691148 8.309987 6.564079 4.720331 27 C 5.214329 5.781992 7.010293 5.352229 4.120679 28 C 7.350062 7.825160 9.412481 7.635534 5.970014 29 C 6.577108 7.061075 8.283008 6.617965 5.506419 30 C 7.530211 7.986254 9.400739 7.658884 6.298234 31 C 8.913864 9.322466 10.708518 8.970375 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016090 35 H 2.157289 4.159188 3.523913 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746039 39 H 3.721825 3.918865 2.131424 3.557606 4.902522 40 H 5.163578 5.044021 3.425809 5.672595 6.474500 41 H 5.596006 5.740927 3.423491 5.335048 6.995180 42 H 4.941358 2.862581 3.749767 6.234467 5.516274 43 H 4.949678 5.347206 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035142 45 H 6.334902 6.869275 8.579234 6.860165 4.840884 46 H 4.563472 5.166542 6.154559 4.605431 3.714913 47 H 8.289812 8.737312 10.402403 8.606088 6.867349 48 H 7.047255 7.494794 8.532630 6.957077 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394978 4.195770 6.844022 4.125536 4.816357 22 C 6.639131 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743038 1.474997 9.247839 9.114465 25 C 4.527841 4.169420 7.365614 5.127902 4.803188 26 C 9.115107 9.104217 2.508728 10.477580 10.471187 27 C 8.082062 7.508630 2.482250 9.381056 8.882710 28 C 10.308601 10.096285 3.779179 11.663064 11.475354 29 C 9.404232 8.678857 3.761690 10.685210 10.040849 30 C 10.438479 9.906804 4.267106 11.757774 11.281194 31 C 11.791812 11.131912 5.705549 13.095935 12.495377 32 H 2.764045 3.830455 4.316203 3.979249 4.793521 33 H 4.121998 4.472102 3.631373 5.449171 5.724150 34 H 2.942714 4.213791 4.647521 4.232423 5.214409 35 H 4.574242 3.785099 4.058065 5.594652 4.950631 36 H 3.412982 2.945404 5.332019 4.188503 3.798597 37 H 4.592681 4.580769 4.295306 5.549308 5.534436 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325110 4.699125 7.065762 3.990001 5.210872 43 H 7.553110 8.277426 2.212197 8.898657 9.537211 44 H 5.402694 4.690328 8.109740 5.874966 5.208096 45 H 9.240997 9.497506 2.735850 10.605856 10.838472 46 H 7.309116 6.540179 2.667728 8.563907 7.903993 47 H 11.246872 11.131131 4.656919 12.609902 12.508633 48 H 9.742288 8.761511 4.632128 10.968204 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762552 8.816468 0.000000 24 C 7.899845 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226502 8.133903 0.000000 26 C 8.985685 3.027860 11.067651 1.400670 9.300685 27 C 8.054657 3.765416 9.706149 1.400365 7.938785 28 C 10.055017 4.409331 12.168894 2.421337 10.166374 29 C 9.230068 4.947540 10.940318 2.420662 8.932984 30 C 10.165362 5.206675 12.111589 2.792281 9.999247 31 C 11.424093 6.621081 13.388479 4.230741 11.113298 32 H 4.774789 4.233518 4.826066 5.696569 5.926729 33 H 3.249325 3.803001 6.104449 4.653476 3.886818 34 H 2.645640 4.415170 5.193470 5.933280 4.133565 35 H 6.317833 4.859052 5.719940 4.845699 6.504870 36 H 5.992177 5.799846 4.319986 6.366726 6.458011 37 H 6.879286 4.684981 5.937877 5.333977 7.534754 38 H 3.772078 5.613350 5.072848 5.600870 3.255332 39 H 4.693306 7.213742 3.374146 7.351671 4.260217 40 H 4.572990 8.508073 2.162196 9.974883 5.821325 41 H 5.656985 9.384786 2.140186 9.782839 5.324191 42 H 1.081181 6.834390 4.883700 8.236851 3.149607 43 H 7.532318 1.079745 9.785385 2.942397 8.471184 44 H 3.132568 8.540004 5.760988 8.749213 1.080316 45 H 9.138094 2.733506 11.313526 2.160887 9.675574 46 H 7.405614 4.024596 8.792398 2.144887 7.173962 47 H 10.932641 5.075903 13.164975 3.406416 11.105779 48 H 9.555039 5.889517 11.091890 3.405840 9.031058 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760535 4.917494 6.853084 6.159322 7.024225 34 H 6.967830 6.392521 8.195933 7.711696 8.523434 35 H 6.165446 4.640004 7.103110 5.822117 6.956034 36 H 7.644288 6.331734 8.697805 7.564934 8.663201 37 H 6.465388 5.532839 7.557295 6.772875 7.691342 38 H 6.941306 5.232805 7.797626 6.318459 7.526726 39 H 8.742540 6.938324 9.626660 8.016568 9.304292 40 H 11.146378 10.215085 12.380329 11.546069 12.563443 41 H 11.163748 9.421693 12.094712 10.501225 11.793722 42 H 9.252968 8.554421 10.402815 9.785276 10.644407 43 H 2.922137 4.302870 4.253103 5.302102 5.281338 44 H 9.922104 8.409896 10.686332 9.294065 10.398788 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348099 3.339765 0.000000 34 H 9.900879 2.572271 1.783362 0.000000 35 H 8.204478 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531342 1.778360 37 H 9.003850 2.491295 4.902254 4.834512 1.775070 38 H 8.704718 4.038027 2.551193 3.500765 3.436630 39 H 10.460694 4.280405 4.511957 4.671558 3.440654 40 H 13.928097 4.518465 6.127564 4.698527 6.484036 41 H 12.944111 5.765787 6.580099 6.222926 5.499928 42 H 11.950346 4.682621 3.642104 2.538436 6.704345 43 H 6.624272 5.171126 4.619712 5.177141 5.921570 44 H 11.423841 6.866484 4.775616 5.185165 7.119676 45 H 4.588547 6.831632 5.976324 6.978638 6.622337 46 H 4.604824 5.577363 4.406143 5.887865 3.796904 47 H 2.671639 8.955065 7.753273 9.039975 8.118707 48 H 2.672689 8.057870 6.640656 8.249666 6.050677 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058458 4.609624 2.411440 0.000000 40 H 5.016278 6.225303 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747152 2.505785 4.295408 42 H 6.217113 6.996840 4.581957 5.353548 4.200171 43 H 6.845621 5.663563 6.590818 8.268685 9.346253 44 H 7.142185 8.295279 3.774004 4.624583 6.596616 45 H 7.947814 6.665735 7.467756 9.247817 11.186735 46 H 5.509363 4.938252 4.305996 5.913614 9.449617 47 H 9.680478 8.464439 8.834273 10.687378 13.290132 48 H 7.817135 7.195399 6.406412 7.993930 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426377 7.483049 0.000000 44 H 5.531122 4.165460 9.326995 0.000000 45 H 11.601974 9.282927 2.275946 10.376303 0.000000 46 H 8.397914 7.972783 4.767865 7.614310 4.292868 47 H 13.148665 11.233750 4.712730 11.635790 2.464321 48 H 10.445791 10.201596 6.321614 9.276794 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183590289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2528 2088. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000147 -0.000003005 -0.000001688 2 9 -0.000000004 -0.000002316 -0.000001019 3 9 0.000000045 0.000001174 -0.000001159 4 8 0.000000000 0.000001387 0.000000506 5 7 -0.000000001 -0.000000995 0.000002566 6 7 0.000000139 -0.000000203 -0.000001157 7 7 -0.000000311 0.000000267 0.000003387 8 7 -0.000000367 -0.000001205 0.000004110 9 7 0.000000055 0.000002683 0.000001208 10 6 -0.000000090 -0.000000011 -0.000000191 11 6 0.000000089 -0.000000421 -0.000001689 12 6 -0.000000124 -0.000001348 0.000001066 13 6 -0.000000037 0.000000299 -0.000000357 14 6 0.000000205 0.000001058 -0.000002765 15 6 -0.000000181 -0.000001066 -0.000001440 16 6 0.000000122 -0.000000813 -0.000001017 17 6 0.000000142 0.000001814 -0.000000031 18 6 0.000000230 -0.000001080 -0.000000825 19 6 0.000000147 -0.000000606 -0.000000976 20 6 0.000000124 0.000002149 -0.000000520 21 6 -0.000000282 -0.000001964 0.000002869 22 6 -0.000000043 -0.000002579 -0.000001295 23 6 0.000000006 0.000000877 -0.000000915 24 6 -0.000000079 -0.000000283 -0.000000573 25 6 -0.000000179 0.000000165 0.000004097 26 6 -0.000000052 -0.000001107 -0.000000563 27 6 0.000000089 0.000001239 0.000000190 28 6 0.000000202 -0.000000235 -0.000000369 29 6 0.000000079 0.000002034 0.000000539 30 6 -0.000000017 0.000001205 0.000000489 31 6 -0.000000269 0.000001853 0.000000987 32 1 0.000000163 -0.000001349 -0.000002256 33 1 -0.000000133 -0.000001346 0.000001430 34 1 -0.000000034 -0.000002412 0.000000521 35 1 0.000000161 0.000001893 -0.000002296 36 1 0.000000229 0.000001445 -0.000002993 37 1 0.000000265 0.000000631 -0.000003915 38 1 -0.000000055 0.000001432 0.000001507 39 1 0.000000005 0.000002755 0.000000066 40 1 0.000000029 -0.000001560 -0.000001429 41 1 0.000000059 0.000003291 -0.000000383 42 1 -0.000000155 -0.000003016 0.000002380 43 1 0.000000004 -0.000003555 -0.000001158 44 1 -0.000000300 0.000000994 0.000005149 45 1 0.000000020 -0.000002295 -0.000000967 46 1 0.000000008 0.000001867 0.000000128 47 1 -0.000000052 -0.000000946 -0.000000223 48 1 0.000000001 0.000003203 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005149 RMS 0.000001477 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 0.000000050 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.55D-11 DEPred=-1.15D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.98993407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45486 0.54514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 -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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.974786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571576 2.611212 2 9 0 -3.549524 -0.897132 1.751075 3 9 0 -6.947292 -0.978523 -1.464779 4 8 0 -0.786411 0.288441 -1.238364 5 7 0 -2.180524 2.002255 0.773490 6 7 0 1.563256 -1.046935 0.241365 7 7 0 -1.974243 2.736714 -0.338696 8 7 0 -3.798868 3.473455 0.762277 9 7 0 8.678227 0.816120 -1.719461 10 6 0 -1.504054 -0.188473 -0.127709 11 6 0 -0.870762 -1.550158 0.279577 12 6 0 -1.369835 0.828200 1.031399 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778384 -2.495460 -0.920802 15 6 0 0.492171 -1.365273 0.895440 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426574 -0.254420 -1.801822 18 6 0 2.659912 -0.941223 1.072559 19 6 0 -5.271457 -0.949380 0.170833 20 6 0 -4.760806 -0.446785 -2.148059 21 6 0 -3.278475 2.444672 1.407138 22 6 0 2.403259 -1.186815 2.393778 23 6 0 -5.659417 -0.790778 -1.151151 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968130 3.607888 -0.299668 26 6 0 5.148915 -0.668128 1.227469 27 6 0 4.018642 -0.123140 -0.836932 28 6 0 6.363539 -0.309316 0.665085 29 6 0 5.229490 0.236607 -1.409435 30 6 0 6.405822 0.145862 -0.657930 31 6 0 7.664672 0.517224 -1.246620 32 1 0 -1.528609 -1.982816 1.041198 33 1 0 -0.322144 1.130789 1.103931 34 1 0 -1.694223 0.405375 1.982312 35 1 0 -0.109017 -2.071956 -1.670133 36 1 0 -1.764319 -2.646628 -1.366334 37 1 0 -0.385591 -3.463918 -0.603915 38 1 0 -1.010273 1.228976 -1.350743 39 1 0 -2.700460 0.008099 -2.562258 40 1 0 -5.980415 -1.215609 0.944457 41 1 0 -5.107675 -0.334440 -3.168012 42 1 0 -3.645437 1.993842 2.318753 43 1 0 3.080921 -1.154952 3.233783 44 1 0 -3.090141 4.364767 -1.060806 45 1 0 5.128710 -1.036387 2.247655 46 1 0 3.098647 -0.057585 -1.406043 47 1 0 7.280439 -0.384440 1.238741 48 1 0 5.271325 0.588698 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970446 3.352056 6.051195 2.988021 0.000000 6 N 2.561594 5.333121 8.680152 3.081195 4.857634 7 N 5.886846 4.478112 6.308903 2.866076 1.348681 8 N 7.036562 4.487975 5.890030 4.818898 2.187143 9 N 9.348778 12.825667 15.730303 9.491536 11.204204 10 C 3.804040 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567240 2.871541 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168068 6.375926 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987082 4.300979 16 C 5.213297 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673035 19 C 6.521845 2.337722 2.341901 4.861448 4.316157 20 C 7.363719 4.107708 2.351667 4.142936 4.603380 21 C 5.810721 3.370373 5.781555 4.225920 1.342661 22 C 1.716613 5.994381 10.117542 5.053991 5.814341 23 C 7.468289 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625237 11.091286 5.126795 6.668632 25 C 7.005982 4.983851 6.182748 4.081639 2.085677 26 C 4.704224 8.717192 12.396078 6.497957 7.813943 27 C 4.970673 8.035793 11.017149 4.839326 6.748364 28 C 6.078994 9.989680 13.496754 7.423086 8.851899 29 C 6.288891 9.399216 12.237386 6.018556 7.924076 30 C 6.759239 10.295633 13.424638 7.217025 8.900590 31 C 8.193568 11.693792 14.689940 8.454183 10.159432 32 H 2.793053 2.401402 6.053978 3.302403 4.046907 33 H 3.272985 3.866166 7.412156 2.532082 2.078995 34 H 3.201762 2.278625 6.433687 3.348215 2.061011 35 H 4.394179 4.992190 6.928186 2.493343 5.182821 36 H 4.823987 3.995739 5.445683 3.096338 5.134607 37 H 3.898094 4.705830 7.069242 3.826667 5.915918 38 H 5.159404 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920996 40 H 6.937538 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437261 42 H 5.662985 2.947743 5.835436 4.871910 2.129291 43 H 2.453563 6.799095 11.075769 6.086027 6.610885 44 H 7.964198 5.983752 6.602390 4.685631 3.126261 45 H 4.431680 8.693545 12.633896 6.992578 8.051795 46 H 4.896168 7.407456 10.088234 3.904039 6.071487 47 H 6.783163 10.854190 14.494492 8.465394 9.768449 48 H 7.114332 9.875754 12.356792 6.181912 8.235087 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911934 12.996090 0.000000 10 C 3.206488 2.970238 4.412252 10.354792 0.000000 11 C 2.485787 4.469586 5.834680 10.038854 1.555997 12 C 3.569778 2.425880 3.601389 10.417818 1.547634 13 C 4.644313 3.297048 4.152889 11.783490 1.531778 14 C 2.988668 5.398571 6.898118 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078718 4.235925 12.894635 2.562437 17 C 5.449872 3.632752 4.539853 12.152327 2.550115 18 C 1.380113 6.082290 7.829528 6.863217 4.398396 19 C 6.835773 4.971773 4.698914 14.187455 3.855052 20 C 6.786994 4.601455 4.976310 13.505045 3.841220 21 C 6.082163 2.198692 1.321003 12.465574 3.526723 22 C 2.314747 6.482516 7.927566 7.765674 4.756226 23 C 7.360145 5.165636 5.030560 14.438599 4.321718 24 C 2.458449 6.848656 8.758798 5.388414 5.515469 25 C 6.518708 1.322225 1.354964 12.060158 4.072523 26 C 3.738027 8.048925 9.870761 4.831504 6.806509 27 C 2.836378 6.658955 8.752510 4.834542 5.568432 28 C 4.875073 8.933336 10.844046 3.508624 7.908359 29 C 4.220651 7.700051 9.833859 3.510803 6.867615 30 C 5.067735 8.777239 10.827076 2.596135 7.934675 31 C 6.472092 9.932731 12.007820 1.157675 9.263666 32 H 3.327948 4.937273 5.916314 10.937768 2.141638 33 H 3.006865 2.718382 4.206237 9.438073 2.157383 34 H 3.968787 3.301610 3.915499 11.020869 2.200229 35 H 2.738794 5.326828 7.091065 9.249815 2.805835 36 H 4.026968 5.484567 6.791597 11.007365 2.764861 37 H 3.217812 6.406403 7.851375 10.085434 3.493748 38 H 3.786506 2.055907 4.156778 9.704299 1.936180 39 H 5.210823 3.594017 4.926229 11.438431 2.719753 40 H 7.578242 5.772066 5.174906 15.036627 4.716180 41 H 7.525479 5.220672 5.626741 13.909464 4.717079 42 H 6.379056 3.225955 2.153002 13.021786 3.915763 43 H 3.357013 7.311795 8.652283 7.729785 5.766776 44 H 7.255086 2.101720 2.149503 12.309395 4.911042 45 H 4.091182 8.448517 10.111710 5.636387 7.096117 46 H 2.459714 5.889105 8.046464 5.656262 4.778716 47 H 5.841219 9.893385 11.741441 3.485128 8.892295 48 H 4.856237 7.842374 10.040263 3.488463 7.199241 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823867 20 C 4.716280 4.820086 2.436296 4.643588 6.140055 21 C 4.798661 2.529243 3.432124 6.006219 5.384728 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789943 5.175276 6.508503 24 C 4.935917 5.541433 7.011360 5.306237 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175297 26 C 6.157352 6.691154 8.309988 6.564075 4.720330 27 C 5.214330 5.781989 7.010292 5.352233 4.120680 28 C 7.350062 7.825165 9.412482 7.635530 5.970014 29 C 6.577109 7.061073 8.283006 6.617968 5.506420 30 C 7.530211 7.986255 9.400739 7.658884 6.298234 31 C 8.913864 9.322467 10.708517 8.970375 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016091 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721825 3.918865 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596006 5.740927 3.423491 5.335047 6.995180 42 H 4.941356 2.862580 3.749762 6.234464 5.516274 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035142 45 H 6.334900 6.869283 8.579235 6.860159 4.840883 46 H 4.563474 5.166534 6.154556 4.605439 3.714914 47 H 8.289811 8.737318 10.402405 8.606083 6.867349 48 H 7.047257 7.494789 8.532628 6.957083 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394974 4.195766 6.844025 4.125531 4.816352 22 C 6.639132 7.242885 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743037 1.474997 9.247839 9.114464 25 C 4.527841 4.169420 7.365614 5.127901 4.803187 26 C 9.115109 9.104217 2.508727 10.477582 10.471186 27 C 8.082062 7.508628 2.482250 9.381055 8.882708 28 C 10.308603 10.096284 3.779179 11.663065 11.475353 29 C 9.404231 8.678855 3.761690 10.685209 10.040847 30 C 10.438479 9.906803 4.267106 11.757774 11.281193 31 C 11.791813 11.131911 5.705549 13.095936 12.495376 32 H 2.764046 3.830456 4.316203 3.979250 4.793522 33 H 4.121998 4.472102 3.631374 5.449171 5.724150 34 H 2.942714 4.213792 4.647523 4.232424 5.214409 35 H 4.574241 3.785098 4.058065 5.594650 4.950630 36 H 3.412981 2.945403 5.332019 4.188502 3.798597 37 H 4.592681 4.580769 4.295305 5.549308 5.534436 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325104 4.699120 7.065765 3.989994 5.210865 43 H 7.553111 8.277425 2.212197 8.898659 9.537211 44 H 5.402695 4.690328 8.109740 5.874966 5.208097 45 H 9.241000 9.497506 2.735849 10.605858 10.838471 46 H 7.309114 6.540176 2.667728 8.563905 7.903991 47 H 11.246875 11.131131 4.656919 12.609904 12.508633 48 H 9.742287 8.761509 4.632128 10.968202 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762548 8.816468 0.000000 24 C 7.899848 2.538232 9.763688 0.000000 25 C 2.088677 7.687369 5.226501 8.133904 0.000000 26 C 8.985694 3.027860 11.067652 1.400670 9.300692 27 C 8.054653 3.765415 9.706148 1.400365 7.938779 28 C 10.055025 4.409331 12.168894 2.421337 10.166380 29 C 9.230065 4.947539 10.940317 2.420662 8.932978 30 C 10.165365 5.206674 12.111588 2.792281 9.999248 31 C 11.424096 6.621081 13.388478 4.230741 11.113299 32 H 4.774787 4.233518 4.826067 5.696569 5.926729 33 H 3.249326 3.803001 6.104449 4.653477 3.886818 34 H 2.645640 4.415171 5.193470 5.933282 4.133565 35 H 6.317831 4.859052 5.719939 4.845698 6.504869 36 H 5.992174 5.799846 4.319985 6.366725 6.458011 37 H 6.879284 4.684981 5.937877 5.333976 7.534754 38 H 3.772077 5.613348 5.072849 5.600869 3.255332 39 H 4.693303 7.213741 3.374146 7.351669 4.260216 40 H 4.572986 8.508075 2.162195 9.974884 5.821325 41 H 5.656981 9.384785 2.140186 9.782838 5.324190 42 H 1.081181 6.834393 4.883693 8.236855 3.149607 43 H 7.532320 1.079745 9.785386 2.942396 8.471183 44 H 3.132568 8.540003 5.760989 8.749213 1.080316 45 H 9.138107 2.733508 11.313527 2.160887 9.675586 46 H 7.405604 4.024595 8.792396 2.144887 7.173949 47 H 10.932653 5.075904 13.164976 3.406416 11.105790 48 H 9.555031 5.889515 11.091888 3.405840 9.031047 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456699 1.438461 32 H 6.808261 6.144734 8.076389 7.523519 8.388892 33 H 5.760542 4.917490 6.853090 6.159319 7.024227 34 H 6.967835 6.392518 8.195938 7.711695 8.523436 35 H 6.165443 4.640009 7.103107 5.822121 6.956034 36 H 7.644284 6.331737 8.697802 7.564937 8.663201 37 H 6.465382 5.532844 7.557290 6.772879 7.691341 38 H 6.941308 5.232800 7.797628 6.318455 7.526725 39 H 8.742539 6.938321 9.626659 8.016565 9.304290 40 H 11.146381 10.215085 12.380331 11.546068 12.563443 41 H 11.163747 9.421691 12.094710 10.501223 11.793720 42 H 9.252978 8.554418 10.402825 9.785275 10.644411 43 H 2.922138 4.302868 4.253104 5.302100 5.281337 44 H 9.922110 8.409889 10.686338 9.294058 10.398788 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339765 0.000000 34 H 9.900880 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242456 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531342 1.778360 37 H 9.003850 2.491295 4.902254 4.834513 1.775070 38 H 8.704717 4.038027 2.551193 3.500765 3.436630 39 H 10.460692 4.280405 4.511957 4.671558 3.440652 40 H 13.928098 4.518466 6.127564 4.698528 6.484035 41 H 12.944109 5.765788 6.580099 6.222927 5.499926 42 H 11.950350 4.682619 3.642106 2.538436 6.704342 43 H 6.624270 5.171127 4.619711 5.177142 5.921570 44 H 11.423840 6.866485 4.775616 5.185165 7.119676 45 H 4.588547 6.831630 5.976334 6.978646 6.622330 46 H 4.604824 5.577365 4.406133 5.887859 3.796913 47 H 2.671639 8.955063 7.753281 9.039982 8.118703 48 H 2.672689 8.057872 6.640650 8.249662 6.050683 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411440 0.000000 40 H 5.016276 6.225303 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217108 6.996837 4.581955 5.353544 4.200165 43 H 6.845621 5.663563 6.590815 8.268684 9.346255 44 H 7.142185 8.295279 3.774003 4.624583 6.596617 45 H 7.947808 6.665724 7.467760 9.247816 11.186738 46 H 5.509370 4.938262 4.305986 5.913610 9.449615 47 H 9.680474 8.464431 8.834276 10.687377 13.290135 48 H 7.817141 7.195407 6.406405 7.993928 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426376 7.483052 0.000000 44 H 5.531122 4.165461 9.326993 0.000000 45 H 11.601973 9.282941 2.275950 10.376314 0.000000 46 H 8.397911 7.972775 4.767862 7.614295 4.292868 47 H 13.148664 11.233763 4.712731 11.635799 2.464321 48 H 10.445789 10.201590 6.321612 9.276781 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184197599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000003027 -0.000001742 2 9 -0.000000002 -0.000002321 -0.000001047 3 9 -0.000000022 0.000001163 -0.000001179 4 8 -0.000000006 0.000001449 0.000000475 5 7 -0.000000145 -0.000001048 0.000002446 6 7 0.000000134 -0.000000171 -0.000001121 7 7 -0.000000259 0.000000136 0.000003357 8 7 -0.000000334 -0.000001165 0.000004111 9 7 0.000000034 0.000002647 0.000001213 10 6 -0.000000157 -0.000000029 -0.000000135 11 6 0.000000071 -0.000000380 -0.000001665 12 6 -0.000000106 -0.000001332 0.000001066 13 6 -0.000000156 0.000000284 -0.000000399 14 6 0.000000176 0.000001026 -0.000002781 15 6 -0.000000164 -0.000001081 -0.000001388 16 6 0.000000245 -0.000000776 -0.000001069 17 6 0.000000236 0.000001809 0.000000073 18 6 0.000000257 -0.000001061 -0.000000808 19 6 0.000000162 -0.000000615 -0.000000931 20 6 0.000000149 0.000002165 -0.000000584 21 6 -0.000000117 -0.000001950 0.000002907 22 6 -0.000000016 -0.000002602 -0.000001301 23 6 0.000000023 0.000000885 -0.000000874 24 6 -0.000000123 -0.000000283 -0.000000604 25 6 -0.000000233 0.000000171 0.000004198 26 6 -0.000000048 -0.000001051 -0.000000553 27 6 0.000000090 0.000001198 0.000000150 28 6 0.000000145 -0.000000223 -0.000000251 29 6 0.000000017 0.000001965 0.000000532 30 6 -0.000000025 0.000001211 0.000000435 31 6 -0.000000178 0.000001928 0.000000951 32 1 0.000000176 -0.000001338 -0.000002259 33 1 -0.000000153 -0.000001331 0.000001433 34 1 -0.000000038 -0.000002407 0.000000509 35 1 0.000000169 0.000001897 -0.000002296 36 1 0.000000249 0.000001442 -0.000002989 37 1 0.000000265 0.000000633 -0.000003923 38 1 -0.000000037 0.000001429 0.000001506 39 1 -0.000000015 0.000002756 0.000000067 40 1 0.000000023 -0.000001566 -0.000001418 41 1 0.000000041 0.000003296 -0.000000405 42 1 -0.000000179 -0.000002981 0.000002379 43 1 0.000000014 -0.000003563 -0.000001157 44 1 -0.000000309 0.000000988 0.000005142 45 1 0.000000025 -0.000002255 -0.000000931 46 1 0.000000037 0.000001821 0.000000111 47 1 -0.000000036 -0.000000905 -0.000000184 48 1 0.000000007 0.000003164 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001474 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 0.000000058 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= 4.91D-11 DEPred=-7.97D-12 R=-6.16D+00 Trust test=-6.16D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.40785220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52377 0.47623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 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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=-4.620815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571577 2.611211 2 9 0 -3.549523 -0.897133 1.751074 3 9 0 -6.947293 -0.978523 -1.464778 4 8 0 -0.786411 0.288442 -1.238364 5 7 0 -2.180524 2.002255 0.773491 6 7 0 1.563256 -1.046935 0.241365 7 7 0 -1.974246 2.736713 -0.338695 8 7 0 -3.798869 3.473455 0.762281 9 7 0 8.678228 0.816118 -1.719460 10 6 0 -1.504054 -0.188472 -0.127710 11 6 0 -0.870762 -1.550157 0.279575 12 6 0 -1.369835 0.828200 1.031399 13 6 0 -2.977507 -0.400397 -0.488773 14 6 0 -0.778384 -2.495459 -0.920804 15 6 0 0.492171 -1.365273 0.895438 16 6 0 -3.933657 -0.749687 0.462333 17 6 0 -3.426575 -0.254419 -1.801822 18 6 0 2.659912 -0.941223 1.072559 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760807 -0.446783 -2.148058 21 6 0 -3.278474 2.444672 1.407141 22 6 0 2.403259 -1.186815 2.393777 23 6 0 -5.659418 -0.790778 -1.151150 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968132 3.607887 -0.299666 26 6 0 5.148914 -0.668122 1.227471 27 6 0 4.018643 -0.123147 -0.836934 28 6 0 6.363538 -0.309311 0.665087 29 6 0 5.229492 0.236600 -1.409437 30 6 0 6.405823 0.145861 -0.657929 31 6 0 7.664673 0.517222 -1.246619 32 1 0 -1.528609 -1.982816 1.041196 33 1 0 -0.322144 1.130789 1.103930 34 1 0 -1.694222 0.405374 1.982311 35 1 0 -0.109017 -2.071955 -1.670135 36 1 0 -1.764319 -2.646627 -1.366337 37 1 0 -0.385591 -3.463918 -0.603917 38 1 0 -1.010273 1.228977 -1.350743 39 1 0 -2.700461 0.008101 -2.562258 40 1 0 -5.980414 -1.215610 0.944457 41 1 0 -5.107677 -0.334437 -3.168012 42 1 0 -3.645434 1.993842 2.318757 43 1 0 3.080920 -1.154954 3.233783 44 1 0 -3.090145 4.364766 -1.060803 45 1 0 5.128708 -1.036375 2.247659 46 1 0 3.098649 -0.057596 -1.406047 47 1 0 7.280438 -0.384430 1.238746 48 1 0 5.271328 0.588686 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970445 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081196 4.857634 7 N 5.886846 4.478111 6.308901 2.866075 1.348681 8 N 7.036561 4.487976 5.890032 4.818899 2.187143 9 N 9.348778 12.825666 15.730304 9.491538 11.204205 10 C 3.804039 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168068 6.375926 2.801966 5.006602 15 C 1.746457 4.157710 7.814462 2.987082 4.300978 16 C 5.213295 1.352832 3.584427 3.724948 3.277725 17 C 6.213512 3.612654 3.610177 2.753661 3.643825 18 C 2.536445 6.246551 9.936692 4.327769 5.673035 19 C 6.521844 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603379 21 C 5.810719 3.370374 5.781557 4.225921 1.342661 22 C 1.716613 5.994380 10.117541 5.053992 5.814341 23 C 7.468288 3.589690 1.338743 4.991845 4.858804 24 C 3.983086 7.625236 11.091286 5.126796 6.668632 25 C 7.005982 4.983850 6.182747 4.081639 2.085677 26 C 4.704224 8.717190 12.396078 6.497957 7.813941 27 C 4.970673 8.035794 11.017151 4.839329 6.748369 28 C 6.078994 9.989679 13.496755 7.423087 8.851898 29 C 6.288891 9.399217 12.237388 6.018558 7.924080 30 C 6.759239 10.295632 13.424639 7.217026 8.900591 31 C 8.193568 11.693791 14.689941 8.454184 10.159433 32 H 2.793053 2.401401 6.053977 3.302403 4.046907 33 H 3.272985 3.866166 7.412156 2.532081 2.078995 34 H 3.201761 2.278626 6.433688 3.348215 2.061010 35 H 4.394179 4.992190 6.928188 2.493343 5.182821 36 H 4.823987 3.995740 5.445685 3.096338 5.134607 37 H 3.898094 4.705830 7.069243 3.826667 5.915918 38 H 5.159404 4.537555 6.335160 0.973319 2.545549 39 H 6.413112 4.488339 4.495939 2.344114 3.920996 40 H 6.937536 2.580948 2.606813 5.831341 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662982 2.947745 5.835440 4.871911 2.129291 43 H 2.453563 6.799093 11.075768 6.086028 6.610884 44 H 7.964198 5.983751 6.602388 4.685631 3.126261 45 H 4.431680 8.693542 12.633896 6.992578 8.051790 46 H 4.896168 7.407458 10.088236 3.904044 6.071495 47 H 6.783163 10.854188 14.494492 8.465393 9.768446 48 H 7.114332 9.875755 12.356794 6.181915 8.235094 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911938 12.996092 0.000000 10 C 3.206489 2.970237 4.412252 10.354793 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417818 1.547634 13 C 4.644314 3.297047 4.152890 11.783491 1.531777 14 C 2.988668 5.398571 6.898119 10.051462 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509378 4.078716 4.235926 12.894635 2.562437 17 C 5.449873 3.632750 4.539854 12.152328 2.550115 18 C 1.380113 6.082292 7.829527 6.863217 4.398397 19 C 6.835773 4.971771 4.698914 14.187455 3.855052 20 C 6.786995 4.601453 4.976311 13.505046 3.841220 21 C 6.082163 2.198691 1.321003 12.465574 3.526724 22 C 2.314747 6.482517 7.927565 7.765674 4.756226 23 C 7.360145 5.165634 5.030561 14.438600 4.321718 24 C 2.458449 6.848658 8.758798 5.388414 5.515469 25 C 6.518709 1.322225 1.354964 12.060161 4.072523 26 C 3.738027 8.048924 9.870758 4.831504 6.806509 27 C 2.836378 6.658961 8.752516 4.834542 5.568434 28 C 4.875073 8.933336 10.844043 3.508624 7.908359 29 C 4.220650 7.700058 9.833864 3.510803 6.867616 30 C 5.067735 8.777242 10.827078 2.596135 7.934675 31 C 6.472091 9.932735 12.007821 1.157675 9.263667 32 H 3.327948 4.937272 5.916314 10.937768 2.141638 33 H 3.006865 2.718382 4.206236 9.438074 2.157383 34 H 3.968786 3.301610 3.915499 11.020868 2.200229 35 H 2.738794 5.326828 7.091067 9.249814 2.805835 36 H 4.026968 5.484566 6.791599 11.007364 2.764861 37 H 3.217812 6.406402 7.851376 10.085432 3.493748 38 H 3.786507 2.055907 4.156780 9.704301 1.936180 39 H 5.210824 3.594015 4.926230 11.438433 2.719753 40 H 7.578242 5.772064 5.174907 15.036627 4.716179 41 H 7.525480 5.220669 5.626742 13.909466 4.717079 42 H 6.379055 3.225955 2.153001 13.021785 3.915764 43 H 3.357013 7.311797 8.652281 7.729786 5.766776 44 H 7.255088 2.101720 2.149503 12.309400 4.911042 45 H 4.091183 8.448514 10.111703 5.636386 7.096116 46 H 2.459713 5.889115 8.046473 5.656262 4.778719 47 H 5.841220 9.893383 11.741436 3.485127 8.892295 48 H 4.856237 7.842383 10.040272 3.488462 7.199243 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862194 4.489374 17 C 3.541657 3.664613 1.395375 3.579298 4.885262 18 C 3.669507 4.401296 5.874585 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716280 4.820086 2.436296 4.643589 6.140055 21 C 4.798661 2.529243 3.432125 6.006220 5.384727 22 C 3.914215 4.489164 6.154689 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175277 6.508503 24 C 4.935917 5.541433 7.011361 5.306237 3.583362 25 C 5.598206 3.471736 4.012753 6.513958 6.175298 26 C 6.157352 6.691151 8.309988 6.564077 4.720331 27 C 5.214330 5.781992 7.010293 5.352230 4.120680 28 C 7.350062 7.825163 9.412482 7.635532 5.970015 29 C 6.577108 7.061075 8.283008 6.617966 5.506420 30 C 7.530211 7.986255 9.400739 7.658884 6.298235 31 C 8.913864 9.322468 10.708518 8.970374 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016090 35 H 2.157289 4.159188 3.523913 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746039 39 H 3.721825 3.918865 2.131423 3.557607 4.902522 40 H 5.163578 5.044022 3.425809 5.672595 6.474500 41 H 5.596006 5.740927 3.423491 5.335048 6.995180 42 H 4.941357 2.862580 3.749764 6.234466 5.516273 43 H 4.949678 5.347206 7.150616 5.826814 3.494812 44 H 6.458220 4.454669 4.800696 7.240617 7.035142 45 H 6.334901 6.869279 8.579235 6.860162 4.840884 46 H 4.563473 5.166539 6.154558 4.605434 3.714914 47 H 8.289812 8.737315 10.402404 8.606085 6.867349 48 H 7.047256 7.494793 8.532630 6.957079 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394975 4.195768 6.844024 4.125533 4.816354 22 C 6.639131 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743038 1.474997 9.247839 9.114465 25 C 4.527840 4.169419 7.365615 5.127900 4.803186 26 C 9.115108 9.104218 2.508727 10.477581 10.471187 27 C 8.082063 7.508630 2.482250 9.381056 8.882710 28 C 10.308602 10.096285 3.779179 11.663064 11.475354 29 C 9.404232 8.678857 3.761690 10.685210 10.040849 30 C 10.438479 9.906804 4.267106 11.757774 11.281194 31 C 11.791812 11.131912 5.705548 13.095936 12.495377 32 H 2.764046 3.830455 4.316203 3.979250 4.793521 33 H 4.121998 4.472101 3.631374 5.449171 5.724150 34 H 2.942715 4.213792 4.647522 4.232424 5.214410 35 H 4.574242 3.785099 4.058064 5.594651 4.950631 36 H 3.412982 2.945404 5.332019 4.188503 3.798598 37 H 4.592680 4.580769 4.295305 5.549308 5.534437 38 H 3.968442 2.870966 4.904327 5.021764 4.184541 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325107 4.699123 7.065763 3.989998 5.210869 43 H 7.553110 8.277425 2.212197 8.898657 9.537211 44 H 5.402693 4.690327 8.109742 5.874964 5.208094 45 H 9.240999 9.497507 2.735849 10.605857 10.838472 46 H 7.309116 6.540178 2.667728 8.563907 7.903993 47 H 11.246873 11.131131 4.656919 12.609903 12.508633 48 H 9.742288 8.761511 4.632127 10.968204 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762550 8.816468 0.000000 24 C 7.899848 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226500 8.133905 0.000000 26 C 8.985690 3.027860 11.067652 1.400670 9.300690 27 C 8.054656 3.765416 9.706149 1.400365 7.938785 28 C 10.055022 4.409331 12.168895 2.421337 10.166379 29 C 9.230069 4.947539 10.940318 2.420662 8.932984 30 C 10.165366 5.206675 12.111589 2.792281 9.999251 31 C 11.424096 6.621081 13.388479 4.230741 11.113302 32 H 4.774788 4.233518 4.826067 5.696569 5.926728 33 H 3.249325 3.803001 6.104449 4.653477 3.886818 34 H 2.645640 4.415169 5.193470 5.933281 4.133565 35 H 6.317832 4.859052 5.719940 4.845698 6.504870 36 H 5.992176 5.799846 4.319986 6.366725 6.458011 37 H 6.879285 4.684981 5.937878 5.333976 7.534754 38 H 3.772078 5.613349 5.072848 5.600871 3.255333 39 H 4.693304 7.213741 3.374146 7.351671 4.260215 40 H 4.572988 8.508074 2.162195 9.974883 5.821324 41 H 5.656983 9.384786 2.140186 9.782839 5.324189 42 H 1.081181 6.834391 4.883697 8.236854 3.149607 43 H 7.532318 1.079745 9.785385 2.942397 8.471183 44 H 3.132568 8.540004 5.760986 8.749215 1.080316 45 H 9.138100 2.733507 11.313527 2.160888 9.675581 46 H 7.405611 4.024596 8.792398 2.144887 7.173959 47 H 10.932648 5.075904 13.164976 3.406416 11.105787 48 H 9.555038 5.889516 11.091890 3.405840 9.031057 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388891 33 H 5.760539 4.917493 6.853088 6.159322 7.024227 34 H 6.967832 6.392520 8.195935 7.711696 8.523435 35 H 6.165444 4.640006 7.103108 5.822118 6.956033 36 H 7.644286 6.331735 8.697803 7.564934 8.663200 37 H 6.465385 5.532841 7.557292 6.772875 7.691340 38 H 6.941308 5.232805 7.797628 6.318459 7.526727 39 H 8.742540 6.938324 9.626660 8.016568 9.304292 40 H 11.146379 10.215086 12.380330 11.546069 12.563443 41 H 11.163748 9.421693 12.094712 10.501225 11.793722 42 H 9.252973 8.554421 10.402820 9.785277 10.644410 43 H 2.922138 4.302869 4.253104 5.302100 5.281337 44 H 9.922109 8.409896 10.686338 9.294066 10.398792 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348101 3.339766 0.000000 34 H 9.900880 2.572271 1.783362 0.000000 35 H 8.204478 3.061781 4.242455 4.689392 0.000000 36 H 9.946364 2.508469 4.738244 4.531343 1.778360 37 H 9.003849 2.491295 4.902254 4.834513 1.775070 38 H 8.704719 4.038027 2.551193 3.500766 3.436630 39 H 10.460694 4.280405 4.511957 4.671558 3.440654 40 H 13.928098 4.518466 6.127564 4.698528 6.484036 41 H 12.944110 5.765788 6.580099 6.222927 5.499928 42 H 11.950349 4.682620 3.642105 2.538436 6.704343 43 H 6.624271 5.171126 4.619711 5.177140 5.921570 44 H 11.423845 6.866484 4.775616 5.185165 7.119676 45 H 4.588547 6.831631 5.976329 6.978641 6.622333 46 H 4.604824 5.577364 4.406140 5.887863 3.796907 47 H 2.671638 8.955064 7.753277 9.039978 8.118705 48 H 2.672689 8.057871 6.640654 8.249665 6.050679 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058458 4.609624 2.411439 0.000000 40 H 5.016277 6.225303 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295409 42 H 6.217111 6.996839 4.581957 5.353546 4.200168 43 H 6.845621 5.663564 6.590817 8.268685 9.346254 44 H 7.142185 8.295279 3.774004 4.624582 6.596615 45 H 7.947811 6.665730 7.467759 9.247817 11.186736 46 H 5.509366 4.938256 4.305993 5.913613 9.449617 47 H 9.680476 8.464434 8.834276 10.687378 13.290134 48 H 7.817137 7.195402 6.406410 7.993930 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137074 0.000000 43 H 10.426377 7.483049 0.000000 44 H 5.531119 4.165460 9.326994 0.000000 45 H 11.601974 9.282933 2.275948 10.376310 0.000000 46 H 8.397914 7.972781 4.767864 7.614306 4.292868 47 H 13.148665 11.233756 4.712731 11.635797 2.464321 48 H 10.445791 10.201595 6.321613 9.276793 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184290429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 819 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000003006 -0.000001716 2 9 -0.000000026 -0.000002299 -0.000001042 3 9 -0.000000004 0.000001166 -0.000001188 4 8 0.000000003 0.000001411 0.000000476 5 7 -0.000000203 -0.000000925 0.000002477 6 7 0.000000051 -0.000000193 -0.000001161 7 7 -0.000000168 0.000000210 0.000003428 8 7 -0.000000370 -0.000001262 0.000004124 9 7 -0.000000029 0.000002664 0.000001232 10 6 -0.000000174 -0.000000012 -0.000000146 11 6 0.000000111 -0.000000392 -0.000001676 12 6 -0.000000146 -0.000001304 0.000001061 13 6 -0.000000130 0.000000288 -0.000000390 14 6 0.000000187 0.000001018 -0.000002787 15 6 -0.000000052 -0.000001058 -0.000001405 16 6 0.000000250 -0.000000795 -0.000001023 17 6 0.000000233 0.000001805 0.000000048 18 6 0.000000226 -0.000001091 -0.000000840 19 6 0.000000152 -0.000000601 -0.000000919 20 6 0.000000156 0.000002152 -0.000000600 21 6 -0.000000185 -0.000002049 0.000002881 22 6 -0.000000035 -0.000002602 -0.000001234 23 6 0.000000012 0.000000879 -0.000000878 24 6 -0.000000031 -0.000000296 -0.000000539 25 6 -0.000000152 0.000000167 0.000004136 26 6 -0.000000105 -0.000001201 -0.000000555 27 6 0.000000014 0.000001299 0.000000197 28 6 0.000000102 -0.000000414 -0.000000094 29 6 -0.000000129 0.000002113 0.000000461 30 6 -0.000000068 0.000001215 0.000000437 31 6 0.000000128 0.000001982 0.000000819 32 1 0.000000155 -0.000001343 -0.000002252 33 1 -0.000000135 -0.000001341 0.000001431 34 1 -0.000000038 -0.000002424 0.000000528 35 1 0.000000163 0.000001895 -0.000002288 36 1 0.000000235 0.000001443 -0.000002988 37 1 0.000000261 0.000000648 -0.000003919 38 1 -0.000000040 0.000001442 0.000001515 39 1 -0.000000017 0.000002746 0.000000054 40 1 0.000000021 -0.000001556 -0.000001426 41 1 0.000000044 0.000003285 -0.000000395 42 1 -0.000000191 -0.000002984 0.000002348 43 1 0.000000005 -0.000003554 -0.000001164 44 1 -0.000000300 0.000001013 0.000005133 45 1 0.000000041 -0.000002314 -0.000001020 46 1 0.000000013 0.000001899 0.000000133 47 1 0.000000027 -0.000000982 -0.000000203 48 1 0.000000011 0.000003260 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001480 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 0.000000108 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= -2.27D-11 DEPred=-4.62D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.75620701D-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: 0.26661 0.73339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 0.00000 -0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 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0.00000 -0.80308 D7 1.32071 0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 -0.00000 -0.00000 -0.00000 -0.00000 3.02904 D9 0.01517 -0.00000 0.00000 -0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 -0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 -0.00000 -0.00000 -0.00000 1.05277 D12 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D13 1.96263 -0.00000 -0.00000 -0.00000 -0.00000 1.96263 D14 -2.24569 -0.00000 -0.00000 -0.00000 -0.00000 -2.24569 D15 -0.17430 -0.00000 -0.00000 -0.00000 -0.00000 -0.17430 D16 -0.02115 0.00000 -0.00000 0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 -0.00000 0.00000 0.00000 3.12576 D18 -3.01888 0.00000 0.00000 0.00000 0.00000 -3.01888 D19 0.12804 0.00000 0.00000 0.00000 0.00000 0.12804 D20 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 -0.00000 -0.00000 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0.00000 -3.12370 D61 1.05926 0.00000 -0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 -0.00000 0.00000 0.00000 -1.03531 D63 1.86273 0.00000 0.00000 0.00000 0.00000 1.86273 D64 -1.27691 0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26088 0.00000 0.00000 0.00000 0.00000 -2.26088 D66 0.88267 0.00000 0.00000 0.00000 0.00000 0.88267 D67 -0.17236 0.00000 0.00000 0.00000 0.00000 -0.17236 D68 2.97119 -0.00000 0.00000 0.00000 0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 -0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 -0.00000 0.00000 -0.00000 0.00000 0.00601 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12533 D87 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D89 -2.95277 0.00000 0.00000 -0.00000 0.00000 -2.95277 D90 0.18918 0.00000 0.00000 -0.00000 0.00000 0.18918 D91 0.19859 0.00000 0.00000 -0.00000 0.00000 0.19859 D92 -2.94265 0.00000 0.00000 0.00000 0.00000 -2.94264 D93 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 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 NO Predicted change in Energy=-1.095978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571580 2.611212 2 9 0 -3.549523 -0.897131 1.751075 3 9 0 -6.947293 -0.978521 -1.464777 4 8 0 -0.786411 0.288439 -1.238365 5 7 0 -2.180521 2.002255 0.773490 6 7 0 1.563255 -1.046937 0.241365 7 7 0 -1.974240 2.736713 -0.338697 8 7 0 -3.798864 3.473457 0.762276 9 7 0 8.678224 0.816126 -1.719459 10 6 0 -1.504054 -0.188474 -0.127710 11 6 0 -0.870762 -1.550159 0.279576 12 6 0 -1.369834 0.828199 1.031398 13 6 0 -2.977508 -0.400397 -0.488772 14 6 0 -0.778385 -2.495462 -0.920802 15 6 0 0.492170 -1.365276 0.895439 16 6 0 -3.933658 -0.749686 0.462333 17 6 0 -3.426575 -0.254421 -1.801822 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949378 0.170835 20 6 0 -4.760807 -0.446785 -2.148058 21 6 0 -3.278472 2.444673 1.407137 22 6 0 2.403258 -1.186818 2.393778 23 6 0 -5.659418 -0.790777 -1.151149 24 6 0 3.963368 -0.574836 0.487432 25 6 0 -2.968125 3.607888 -0.299669 26 6 0 5.148913 -0.668126 1.227470 27 6 0 4.018640 -0.123141 -0.836931 28 6 0 6.363537 -0.309313 0.665086 29 6 0 5.229488 0.236608 -1.409435 30 6 0 6.405820 0.145865 -0.657929 31 6 0 7.664670 0.517229 -1.246618 32 1 0 -1.528610 -1.982817 1.041198 33 1 0 -0.322142 1.130787 1.103929 34 1 0 -1.694222 0.405374 1.982311 35 1 0 -0.109018 -2.071959 -1.670133 36 1 0 -1.764320 -2.646629 -1.366335 37 1 0 -0.385593 -3.463920 -0.603915 38 1 0 -1.010271 1.228974 -1.350744 39 1 0 -2.700461 0.008097 -2.562258 40 1 0 -5.980415 -1.215607 0.944458 41 1 0 -5.107677 -0.334440 -3.168012 42 1 0 -3.645434 1.993844 2.318753 43 1 0 3.080920 -1.154957 3.233783 44 1 0 -3.090135 4.364768 -1.060807 45 1 0 5.128709 -1.036385 2.247656 46 1 0 3.098646 -0.057587 -1.406043 47 1 0 7.280438 -0.384436 1.238742 48 1 0 5.271323 0.588699 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970447 3.352056 6.051197 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081194 4.857632 7 N 5.886847 4.478112 6.308905 2.866075 1.348681 8 N 7.036564 4.487976 5.890033 4.818898 2.187143 9 N 9.348778 12.825664 15.730302 9.491534 11.204197 10 C 3.804040 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567241 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364500 4.128681 2.416048 2.828645 14 C 3.955742 4.168069 6.375927 2.801966 5.006602 15 C 1.746457 4.157711 7.814462 2.987082 4.300978 16 C 5.213297 1.352832 3.584427 3.724948 3.277726 17 C 6.213513 3.612654 3.610177 2.753661 3.643826 18 C 2.536445 6.246551 9.936691 4.327768 5.673033 19 C 6.521845 2.337722 2.341901 4.861447 4.316158 20 C 7.363719 4.107707 2.351667 4.142936 4.603380 21 C 5.810722 3.370373 5.781557 4.225919 1.342661 22 C 1.716613 5.994380 10.117541 5.053992 5.814341 23 C 7.468289 3.589690 1.338743 4.991845 4.858806 24 C 3.983086 7.625235 11.091285 5.126794 6.668628 25 C 7.005983 4.983851 6.182751 4.081639 2.085677 26 C 4.704224 8.717190 12.396078 6.497956 7.813939 27 C 4.970673 8.035791 11.017149 4.839325 6.748360 28 C 6.078994 9.989678 13.496754 7.423085 8.851894 29 C 6.288891 9.399214 12.237385 6.018554 7.924071 30 C 6.759239 10.295631 13.424637 7.217023 8.900584 31 C 8.193568 11.693789 14.689939 8.454181 10.159425 32 H 2.793053 2.401402 6.053978 3.302403 4.046907 33 H 3.272986 3.866166 7.412156 2.532082 2.078995 34 H 3.201764 2.278625 6.433688 3.348215 2.061010 35 H 4.394179 4.992190 6.928188 2.493343 5.182821 36 H 4.823986 3.995740 5.445685 3.096338 5.134608 37 H 3.898093 4.705831 7.069243 3.826667 5.915918 38 H 5.159405 4.537555 6.335161 0.973319 2.545548 39 H 6.413112 4.488339 4.495939 2.344114 3.920997 40 H 6.937537 2.580948 2.606813 5.831341 4.982274 41 H 8.317334 5.190556 2.588443 4.773348 5.437262 42 H 5.662986 2.947743 5.835437 4.871910 2.129291 43 H 2.453563 6.799094 11.075768 6.086028 6.610884 44 H 7.964199 5.983752 6.602393 4.685630 3.126261 45 H 4.431681 8.693544 12.633896 6.992577 8.051791 46 H 4.896167 7.407454 10.088234 3.904038 6.071483 47 H 6.783164 10.854188 14.494491 8.465392 9.768444 48 H 7.114332 9.875752 12.356791 6.181910 8.235082 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911926 12.996081 0.000000 10 C 3.206488 2.970238 4.412252 10.354790 0.000000 11 C 2.485787 4.469586 5.834680 10.038854 1.555997 12 C 3.569776 2.425880 3.601389 10.417813 1.547634 13 C 4.644313 3.297049 4.152890 11.783488 1.531777 14 C 2.988668 5.398571 6.898118 10.051464 2.545149 15 C 1.294749 4.942932 6.468697 8.866098 2.533102 16 C 5.509377 4.078719 4.235926 12.894633 2.562437 17 C 5.449872 3.632753 4.539853 12.152325 2.550115 18 C 1.380113 6.082288 7.829525 6.863217 4.398396 19 C 6.835772 4.971774 4.698915 14.187453 3.855052 20 C 6.786994 4.601457 4.976311 13.505043 3.841220 21 C 6.082161 2.198691 1.321003 12.465566 3.526723 22 C 2.314747 6.482516 7.927565 7.765674 4.756226 23 C 7.360145 5.165638 5.030562 14.438598 4.321718 24 C 2.458449 6.848652 8.758793 5.388414 5.515468 25 C 6.518706 1.322225 1.354964 12.060149 4.072523 26 C 3.738027 8.048920 9.870756 4.831504 6.806508 27 C 2.836378 6.658950 8.752505 4.834542 5.568431 28 C 4.875073 8.933330 10.844039 3.508624 7.908358 29 C 4.220650 7.700045 9.833852 3.510803 6.867613 30 C 5.067735 8.777232 10.827069 2.596135 7.934673 31 C 6.472091 9.932724 12.007812 1.157675 9.263664 32 H 3.327948 4.937273 5.916315 10.937768 2.141638 33 H 3.006862 2.718381 4.206236 9.438068 2.157383 34 H 3.968785 3.301610 3.915499 11.020864 2.200229 35 H 2.738794 5.326828 7.091066 9.249816 2.805835 36 H 4.026968 5.484568 6.791598 11.007366 2.764861 37 H 3.217813 6.406403 7.851376 10.085436 3.493748 38 H 3.786505 2.055907 4.156778 9.704294 1.936180 39 H 5.210823 3.594018 4.926229 11.438430 2.719753 40 H 7.578242 5.772067 5.174908 15.036625 4.716179 41 H 7.525479 5.220673 5.626742 13.909463 4.717079 42 H 6.379054 3.225955 2.153001 13.021779 3.915763 43 H 3.357013 7.311795 8.652282 7.729786 5.766776 44 H 7.255084 2.101720 2.149503 12.309385 4.911042 45 H 4.091183 8.448513 10.111705 5.636387 7.096116 46 H 2.459713 5.889101 8.046460 5.656262 4.778715 47 H 5.841219 9.893378 11.741434 3.485128 8.892294 48 H 4.856237 7.842368 10.040257 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862194 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669507 4.401295 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716279 4.820086 2.436296 4.643589 6.140054 21 C 4.798661 2.529242 3.432124 6.006219 5.384727 22 C 3.914215 4.489164 6.154689 4.777221 2.434979 23 C 5.055182 5.077907 2.789943 5.175277 6.508503 24 C 4.935917 5.541430 7.011359 5.306237 3.583362 25 C 5.598206 3.471736 4.012755 6.513958 6.175297 26 C 6.157352 6.691151 8.309987 6.564076 4.720331 27 C 5.214330 5.781986 7.010291 5.352233 4.120680 28 C 7.350062 7.825161 9.412481 7.635532 5.970015 29 C 6.577108 7.061069 8.283005 6.617969 5.506420 30 C 7.530211 7.986251 9.400737 7.658885 6.298235 31 C 8.913864 9.322463 10.708516 8.970376 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633799 34 H 2.720570 1.090066 2.898680 4.204958 3.016090 35 H 2.157289 4.159188 3.523913 1.090369 2.728185 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756334 3.746038 39 H 3.721825 3.918865 2.131423 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672595 6.474501 41 H 5.596006 5.740927 3.423491 5.335047 6.995180 42 H 4.941356 2.862580 3.749762 6.234465 5.516273 43 H 4.949678 5.347206 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800699 7.240617 7.035141 45 H 6.334900 6.869280 8.579235 6.860160 4.840884 46 H 4.563473 5.166531 6.154555 4.605438 3.714914 47 H 8.289811 8.737315 10.402404 8.606084 6.867349 48 H 7.047256 7.494785 8.532626 6.957083 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104561 2.427061 0.000000 21 C 3.394975 4.195767 6.844022 4.125533 4.816353 22 C 6.639132 7.242885 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743036 1.474997 9.247838 9.114463 25 C 4.527842 4.169421 7.365612 5.127903 4.803189 26 C 9.115108 9.104217 2.508727 10.477581 10.471186 27 C 8.082060 7.508627 2.482249 9.381054 8.882708 28 C 10.308602 10.096284 3.779179 11.663064 11.475352 29 C 9.404230 8.678854 3.761690 10.685207 10.040846 30 C 10.438477 9.906801 4.267106 11.757772 11.281192 31 C 11.791810 11.131909 5.705548 13.095934 12.495375 32 H 2.764046 3.830455 4.316203 3.979250 4.793521 33 H 4.121998 4.472102 3.631371 5.449171 5.724151 34 H 2.942715 4.213792 4.647521 4.232424 5.214410 35 H 4.574242 3.785098 4.058065 5.594651 4.950631 36 H 3.412982 2.945404 5.332019 4.188503 3.798597 37 H 4.592681 4.580769 4.295306 5.549309 5.534436 38 H 3.968442 2.870968 4.904324 5.021765 4.184543 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325105 4.699120 7.065763 3.989995 5.210866 43 H 7.553110 8.277425 2.212197 8.898658 9.537211 44 H 5.402696 4.690330 8.109738 5.874968 5.208099 45 H 9.240999 9.497506 2.735849 10.605857 10.838471 46 H 7.309112 6.540175 2.667728 8.563904 7.903990 47 H 11.246873 11.131130 4.656919 12.609903 12.508632 48 H 9.742285 8.761508 4.632127 10.968201 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762549 8.816468 0.000000 24 C 7.899844 2.538232 9.763688 0.000000 25 C 2.088677 7.687369 5.226503 8.133899 0.000000 26 C 8.985690 3.027860 11.067651 1.400670 9.300687 27 C 8.054648 3.765415 9.706147 1.400365 7.938774 28 C 10.055020 4.409331 12.168894 2.421337 10.166373 29 C 9.230060 4.947539 10.940316 2.420662 8.932971 30 C 10.165359 5.206675 12.111587 2.792281 9.999241 31 C 11.424089 6.621081 13.388477 4.230741 11.113290 32 H 4.774788 4.233518 4.826067 5.696569 5.926729 33 H 3.249326 3.803000 6.104450 4.653474 3.886817 34 H 2.645640 4.415170 5.193470 5.933279 4.133565 35 H 6.317831 4.859051 5.719940 4.845698 6.504870 36 H 5.992175 5.799845 4.319986 6.366726 6.458012 37 H 6.879285 4.684981 5.937878 5.333977 7.534754 38 H 3.772077 5.613348 5.072850 5.600867 3.255332 39 H 4.693303 7.213741 3.374146 7.351669 4.260217 40 H 4.572988 8.508074 2.162195 9.974883 5.821327 41 H 5.656982 9.384785 2.140186 9.782838 5.324192 42 H 1.081181 6.834393 4.883694 8.236852 3.149607 43 H 7.532319 1.079745 9.785385 2.942397 8.471182 44 H 3.132568 8.540002 5.760991 8.749208 1.080316 45 H 9.138103 2.733508 11.313527 2.160888 9.675581 46 H 7.405600 4.024595 8.792396 2.144887 7.173945 47 H 10.932648 5.075904 13.164975 3.406416 11.105782 48 H 9.555026 5.889515 11.091886 3.405840 9.031040 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523519 8.388892 33 H 5.760538 4.917486 6.853086 6.159314 7.024222 34 H 6.967832 6.392515 8.195935 7.711691 8.523432 35 H 6.165443 4.640009 7.103108 5.822121 6.956034 36 H 7.644285 6.331737 8.697803 7.564937 8.663201 37 H 6.465384 5.532845 7.557292 6.772880 7.691343 38 H 6.941306 5.232797 7.797624 6.318451 7.526721 39 H 8.742539 6.938321 9.626658 8.016564 9.304289 40 H 11.146379 10.215084 12.380330 11.546067 12.563442 41 H 11.163747 9.421690 12.094710 10.501222 11.793720 42 H 9.252974 8.554414 10.402820 9.785270 10.644406 43 H 2.922138 4.302868 4.253104 5.302100 5.281337 44 H 9.922104 8.409883 10.686331 9.294050 10.398780 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348095 3.339765 0.000000 34 H 9.900876 2.572272 1.783362 0.000000 35 H 8.204479 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531343 1.778360 37 H 9.003852 2.491294 4.902254 4.834513 1.775070 38 H 8.704713 4.038027 2.551192 3.500765 3.436629 39 H 10.460691 4.280405 4.511957 4.671558 3.440653 40 H 13.928096 4.518466 6.127564 4.698528 6.484036 41 H 12.944108 5.765788 6.580099 6.222927 5.499927 42 H 11.950344 4.682620 3.642106 2.538436 6.704342 43 H 6.624271 5.171126 4.619711 5.177141 5.921570 44 H 11.423831 6.866485 4.775615 5.185165 7.119676 45 H 4.588547 6.831630 5.976330 6.978644 6.622331 46 H 4.604824 5.577364 4.406130 5.887856 3.796912 47 H 2.671638 8.955064 7.753276 9.039978 8.118703 48 H 2.672689 8.057871 6.640645 8.249658 6.050683 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411441 0.000000 40 H 5.016278 6.225304 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747153 2.505785 4.295409 42 H 6.217110 6.996838 4.581955 5.353544 4.200166 43 H 6.845620 5.663563 6.590816 8.268684 9.346254 44 H 7.142186 8.295279 3.774003 4.624584 6.596619 45 H 7.947809 6.665727 7.467758 9.247817 11.186737 46 H 5.509370 4.938263 4.305983 5.913610 9.449614 47 H 9.680475 8.464434 8.834273 10.687376 13.290134 48 H 7.817140 7.195408 6.406401 7.993926 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426377 7.483052 0.000000 44 H 5.531124 4.165461 9.326992 0.000000 45 H 11.601973 9.282938 2.275950 10.376309 0.000000 46 H 8.397911 7.972771 4.767863 7.614290 4.292868 47 H 13.148664 11.233758 4.712731 11.635791 2.464321 48 H 10.445788 10.201585 6.321612 9.276774 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185280950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3416 3142. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2314 1686. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000086 -0.000003007 -0.000001627 2 9 0.000000058 -0.000002334 -0.000000925 3 9 0.000000214 0.000001191 -0.000001115 4 8 0.000000023 0.000001329 0.000000439 5 7 -0.000000107 -0.000001061 0.000002411 6 7 0.000000042 -0.000000210 -0.000001121 7 7 -0.000000201 0.000000331 0.000003158 8 7 -0.000000255 -0.000001279 0.000004093 9 7 -0.000000024 0.000002606 0.000001240 10 6 0.000000096 0.000000075 -0.000000178 11 6 0.000000145 -0.000000451 -0.000001739 12 6 -0.000000106 -0.000001347 0.000001048 13 6 0.000000218 0.000000370 -0.000000342 14 6 0.000000214 0.000001004 -0.000002795 15 6 0.000000165 -0.000000981 -0.000001479 16 6 -0.000000148 -0.000000909 -0.000000702 17 6 -0.000000100 0.000001838 -0.000000449 18 6 -0.000000050 -0.000001106 -0.000000940 19 6 0.000000007 -0.000000607 -0.000001160 20 6 0.000000011 0.000002113 -0.000000418 21 6 -0.000000391 -0.000001808 0.000002978 22 6 -0.000000005 -0.000002610 -0.000001172 23 6 0.000000066 0.000000906 -0.000000965 24 6 0.000000075 -0.000000305 -0.000000412 25 6 -0.000000226 0.000000075 0.000004278 26 6 0.000000067 -0.000001068 -0.000000527 27 6 0.000000019 0.000001269 -0.000000001 28 6 0.000000010 -0.000000283 -0.000000231 29 6 0.000000136 0.000002008 0.000000521 30 6 0.000000078 0.000001223 0.000000397 31 6 -0.000000208 0.000001948 0.000000960 32 1 0.000000063 -0.000001359 -0.000002188 33 1 -0.000000082 -0.000001338 0.000001417 34 1 -0.000000087 -0.000002482 0.000000617 35 1 0.000000173 0.000001923 -0.000002282 36 1 0.000000175 0.000001440 -0.000003006 37 1 0.000000251 0.000000662 -0.000003907 38 1 -0.000000109 0.000001490 0.000001559 39 1 0.000000061 0.000002778 0.000000069 40 1 0.000000081 -0.000001556 -0.000001424 41 1 0.000000102 0.000003293 -0.000000319 42 1 -0.000000186 -0.000003015 0.000002397 43 1 0.000000008 -0.000003561 -0.000001157 44 1 -0.000000299 0.000000967 0.000005153 45 1 0.000000009 -0.000002256 -0.000001011 46 1 -0.000000010 0.000001842 0.000000116 47 1 -0.000000040 -0.000000934 -0.000000195 48 1 -0.000000019 0.000003187 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 Search for a local minimum. Step number 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= -2.68D-11 DEPred=-1.10D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.52133221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 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2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 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D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.501386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571558 2.611216 2 9 0 -3.549525 -0.897135 1.751072 3 9 0 -6.947287 -0.978531 -1.464787 4 8 0 -0.786409 0.288450 -1.238358 5 7 0 -2.180534 2.002257 0.773496 6 7 0 1.563259 -1.046932 0.241366 7 7 0 -1.974256 2.736716 -0.338691 8 7 0 -3.798889 3.473446 0.762279 9 7 0 8.678234 0.816096 -1.719467 10 6 0 -1.504054 -0.188467 -0.127706 11 6 0 -0.870759 -1.550151 0.279580 12 6 0 -1.369840 0.828205 1.031404 13 6 0 -2.977506 -0.400395 -0.488773 14 6 0 -0.778381 -2.495453 -0.920799 15 6 0 0.492173 -1.365265 0.895442 16 6 0 -3.933657 -0.749689 0.462330 17 6 0 -3.426571 -0.254416 -1.801823 18 6 0 2.659915 -0.941217 1.072560 19 6 0 -5.271455 -0.949386 0.170828 20 6 0 -4.760801 -0.446784 -2.148063 21 6 0 -3.278489 2.444666 1.407141 22 6 0 2.403261 -1.186800 2.393780 23 6 0 -5.659414 -0.790783 -1.151157 24 6 0 3.963373 -0.574835 0.487430 25 6 0 -2.968149 3.607884 -0.299665 26 6 0 5.148919 -0.668136 1.227465 27 6 0 4.018646 -0.123138 -0.836932 28 6 0 6.363544 -0.309331 0.665080 29 6 0 5.229495 0.236604 -1.409437 30 6 0 6.405828 0.145850 -0.657934 31 6 0 7.664679 0.517205 -1.246625 32 1 0 -1.528606 -1.982810 1.041201 33 1 0 -0.322150 1.130798 1.103936 34 1 0 -1.694227 0.405377 1.982316 35 1 0 -0.109015 -2.071949 -1.670130 36 1 0 -1.764316 -2.646623 -1.366331 37 1 0 -0.385586 -3.463911 -0.603911 38 1 0 -1.010275 1.228984 -1.350738 39 1 0 -2.700456 0.008106 -2.562257 40 1 0 -5.980413 -1.215618 0.944449 41 1 0 -5.107669 -0.334438 -3.168017 42 1 0 -3.645450 1.993834 2.318756 43 1 0 3.080923 -1.154933 3.233785 44 1 0 -3.090164 4.364762 -1.060803 45 1 0 5.128714 -1.036398 2.247650 46 1 0 3.098650 -0.057576 -1.406041 47 1 0 7.280446 -0.384462 1.238734 48 1 0 5.271330 0.588697 -2.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541209 4.239943 6.293880 0.000000 5 N 4.970440 3.352055 6.051193 2.988021 0.000000 6 N 2.561594 5.333124 8.680151 3.081196 4.857643 7 N 5.886841 4.478109 6.308898 2.866076 1.348681 8 N 7.036558 4.487970 5.890020 4.818898 2.187143 9 N 9.348777 12.825674 15.730304 9.491541 11.204226 10 C 3.804037 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567235 2.871541 6.372062 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168063 6.375922 2.801968 5.006602 15 C 1.746457 4.157712 7.814462 2.987080 4.300981 16 C 5.213297 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246556 9.936692 4.327767 5.673043 19 C 6.521846 2.337722 2.341901 4.861448 4.316155 20 C 7.363718 4.107707 2.351667 4.142937 4.603378 21 C 5.810716 3.370369 5.781551 4.225920 1.342661 22 C 1.716613 5.994384 10.117543 5.053987 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625241 11.091286 5.126796 6.668645 25 C 7.005977 4.983846 6.182738 4.081638 2.085677 26 C 4.704224 8.717198 12.396079 6.497959 7.813960 27 C 4.970672 8.035798 11.017149 4.839329 6.748378 28 C 6.078994 9.989687 13.496755 7.423089 8.851919 29 C 6.288891 9.399222 12.237386 6.018559 7.924093 30 C 6.759238 10.295639 13.424638 7.217029 8.900609 31 C 8.193568 11.693798 14.689941 8.454187 10.159452 32 H 2.793054 2.401400 6.053979 3.302403 4.046904 33 H 3.272979 3.866167 7.412155 2.532080 2.078995 34 H 3.201758 2.278627 6.433689 3.348215 2.061011 35 H 4.394181 4.992186 6.928181 2.493346 5.182822 36 H 4.823989 3.995733 5.445678 3.096342 5.134606 37 H 3.898098 4.705825 7.069239 3.826669 5.915917 38 H 5.159399 4.537554 6.335159 0.973319 2.545550 39 H 6.413110 4.488339 4.495939 2.344115 3.920995 40 H 6.937540 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773349 5.437259 42 H 5.662980 2.947740 5.835434 4.871910 2.129291 43 H 2.453563 6.799098 11.075770 6.086023 6.610885 44 H 7.964193 5.983746 6.602377 4.685630 3.126261 45 H 4.431680 8.693550 12.633897 6.992579 8.051811 46 H 4.896167 7.407460 10.088234 3.904041 6.071497 47 H 6.783163 10.854197 14.494493 8.465397 9.768470 48 H 7.114332 9.875760 12.356792 6.181916 8.235103 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032623 2.254814 0.000000 9 N 7.611742 10.911960 12.996121 0.000000 10 C 3.206491 2.970236 4.412249 10.354799 0.000000 11 C 2.485787 4.469586 5.834677 10.038854 1.555997 12 C 3.569786 2.425880 3.601389 10.417833 1.547634 13 C 4.644315 3.297044 4.152883 11.783494 1.531777 14 C 2.988665 5.398571 6.898113 10.051458 2.545149 15 C 1.294749 4.942935 6.468698 8.866098 2.533102 16 C 5.509380 4.078714 4.235918 12.894640 2.562437 17 C 5.449872 3.632747 4.539845 12.152328 2.550115 18 C 1.380113 6.082299 7.829537 6.863216 4.398398 19 C 6.835774 4.971768 4.698904 14.187458 3.855052 20 C 6.786994 4.601449 4.976300 13.505045 3.841220 21 C 6.082172 2.198692 1.321003 12.465599 3.526722 22 C 2.314747 6.482518 7.927569 7.765674 4.756225 23 C 7.360145 5.165630 5.030550 14.438600 4.321718 24 C 2.458449 6.848671 8.758814 5.388414 5.515472 25 C 6.518718 1.322225 1.354964 12.060189 4.072520 26 C 3.738026 8.048944 9.870783 4.831503 6.806514 27 C 2.836379 6.658970 8.752527 4.834542 5.568437 28 C 4.875072 8.933358 10.844072 3.508624 7.908364 29 C 4.220651 7.700071 9.833880 3.510803 6.867620 30 C 5.067735 8.777261 10.827102 2.596135 7.934680 31 C 6.472091 9.932756 12.007848 1.157675 9.263672 32 H 3.327947 4.937270 5.916308 10.937767 2.141638 33 H 3.006876 2.718382 4.206238 9.438091 2.157383 34 H 3.968794 3.301610 3.915499 11.020882 2.200229 35 H 2.738791 5.326830 7.091063 9.249810 2.805835 36 H 4.026966 5.484566 6.791591 11.007360 2.764861 37 H 3.217807 6.406403 7.851371 10.085424 3.493748 38 H 3.786511 2.055907 4.156779 9.704311 1.936180 39 H 5.210823 3.594013 4.926223 11.438432 2.719753 40 H 7.578243 5.772062 5.174897 15.036631 4.716179 41 H 7.525478 5.220666 5.626731 13.909463 4.717079 42 H 6.379064 3.225955 2.153002 13.021809 3.915762 43 H 3.357013 7.311795 8.652285 7.729784 5.766775 44 H 7.255096 2.101720 2.149503 12.309430 4.911039 45 H 4.091181 8.448535 10.111731 5.636386 7.096120 46 H 2.459716 5.889116 8.046475 5.656262 4.778720 47 H 5.841218 9.893408 11.741469 3.485127 8.892301 48 H 4.856238 7.842394 10.040284 3.488462 7.199246 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489375 17 C 3.541658 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401303 5.874586 4.267435 2.215918 19 C 4.442844 4.372987 2.449217 4.875416 5.823867 20 C 4.716279 4.820085 2.436296 4.643586 6.140054 21 C 4.798658 2.529242 3.432121 6.006216 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055181 5.077906 2.789944 5.175272 6.508503 24 C 4.935917 5.541443 7.011362 5.306234 3.583362 25 C 5.598204 3.471736 4.012748 6.513955 6.175299 26 C 6.157351 6.691166 8.309990 6.564070 4.720330 27 C 5.214331 5.781999 7.010294 5.352231 4.120681 28 C 7.350061 7.825179 9.412486 7.635525 5.970014 29 C 6.577109 7.061085 8.283010 6.617966 5.506420 30 C 7.530211 7.986269 9.400742 7.658880 6.298234 31 C 8.913864 9.322482 10.708521 8.970370 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720570 1.090066 2.898681 4.204957 3.016092 35 H 2.157289 4.159190 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225057 2.442235 2.695896 3.756335 3.746038 39 H 3.721826 3.918865 2.131424 3.557607 4.902521 40 H 5.163577 5.044022 3.425809 5.672589 6.474502 41 H 5.596006 5.740927 3.423491 5.335045 6.995179 42 H 4.941354 2.862580 3.749760 6.234460 5.516275 43 H 4.949678 5.347206 7.150617 5.826816 3.494812 44 H 6.458217 4.454669 4.800690 7.240614 7.035143 45 H 6.334898 6.869295 8.579237 6.860152 4.840882 46 H 4.563476 5.166542 6.154557 4.605440 3.714916 47 H 8.289810 8.737333 10.402408 8.606076 6.867348 48 H 7.047258 7.494801 8.532631 6.957082 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766024 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394970 4.195763 6.844033 4.125527 4.816348 22 C 6.639134 7.242884 1.368139 7.993694 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899006 7.743037 1.474997 9.247841 9.114463 25 C 4.527834 4.169411 7.365624 5.127893 4.803177 26 C 9.115112 9.104218 2.508727 10.477584 10.471186 27 C 8.082065 7.508628 2.482250 9.381057 8.882708 28 C 10.308607 10.096285 3.779179 11.663068 11.475353 29 C 9.404235 8.678856 3.761690 10.685211 10.040847 30 C 10.438483 9.906804 4.267105 11.757777 11.281193 31 C 11.791817 11.131912 5.705548 13.095939 12.495376 32 H 2.764046 3.830457 4.316203 3.979250 4.793523 33 H 4.121999 4.472101 3.631383 5.449171 5.724149 34 H 2.942717 4.213793 4.647529 4.232426 5.214411 35 H 4.574237 3.785095 4.058063 5.594645 4.950626 36 H 3.412975 2.945403 5.332018 4.188495 3.798594 37 H 4.592677 4.580768 4.295302 5.549303 5.534434 38 H 3.968441 2.870965 4.904328 5.021763 4.184540 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325101 4.699118 7.065773 3.989991 5.210863 43 H 7.553113 8.277424 2.212197 8.898661 9.537211 44 H 5.402687 4.690318 8.109750 5.874956 5.208084 45 H 9.241003 9.497507 2.735849 10.605860 10.838471 46 H 7.309116 6.540176 2.667728 8.563906 7.903990 47 H 11.246879 11.131132 4.656919 12.609907 12.508633 48 H 9.742290 8.761510 4.632127 10.968205 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762543 8.816469 0.000000 24 C 7.899863 2.538231 9.763689 0.000000 25 C 2.088677 7.687372 5.226491 8.133920 0.000000 26 C 8.985713 3.027861 11.067653 1.400670 9.300713 27 C 8.054667 3.765414 9.706148 1.400365 7.938795 28 C 10.055047 4.409331 12.168896 2.421337 10.166406 29 C 9.230084 4.947538 10.940318 2.420662 8.933000 30 C 10.165387 5.206674 12.111589 2.792281 9.999274 31 C 11.424120 6.621080 13.388479 4.230740 11.113328 32 H 4.774783 4.233519 4.826068 5.696568 5.926724 33 H 3.249327 3.803002 6.104449 4.653491 3.886819 34 H 2.645640 4.415172 5.193472 5.933291 4.133565 35 H 6.317830 4.859052 5.719934 4.845695 6.504869 36 H 5.992169 5.799846 4.319980 6.366723 6.458006 37 H 6.879281 4.684982 5.937874 5.333970 7.534751 38 H 3.772078 5.613346 5.072847 5.600875 3.255332 39 H 4.693300 7.213739 3.374146 7.351669 4.260209 40 H 4.572982 8.508078 2.162195 9.974887 5.821317 41 H 5.656977 9.384784 2.140186 9.782837 5.324180 42 H 1.081181 6.834396 4.883691 8.236868 3.149607 43 H 7.532321 1.079745 9.785387 2.942396 8.471184 44 H 3.132568 8.540006 5.760976 8.749230 1.080316 45 H 9.138126 2.733509 11.313528 2.160887 9.675607 46 H 7.405614 4.024594 8.792397 2.144887 7.173961 47 H 10.932677 5.075904 13.164977 3.406416 11.105818 48 H 9.555049 5.889514 11.091889 3.405840 9.031069 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144735 8.076388 7.523520 8.388891 33 H 5.760558 4.917503 6.853107 6.159334 7.024244 34 H 6.967846 6.392527 8.195951 7.711705 8.523448 35 H 6.165438 4.640007 7.103102 5.822118 6.956030 36 H 7.644279 6.331736 8.697797 7.564935 8.663197 37 H 6.465373 5.532841 7.557280 6.772873 7.691333 38 H 6.941316 5.232808 7.797637 6.318465 7.526735 39 H 8.742539 6.938321 9.626659 8.016566 9.304291 40 H 11.146384 10.215088 12.380335 11.546072 12.563447 41 H 11.163746 9.421689 12.094709 10.501221 11.793719 42 H 9.252995 8.554431 10.402845 9.785291 10.644431 43 H 2.922139 4.302867 4.253104 5.302098 5.281336 44 H 9.922133 8.409907 10.686366 9.294081 10.398816 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348118 3.339764 0.000000 34 H 9.900893 2.572269 1.783362 0.000000 35 H 8.204474 3.061781 4.242459 4.689393 0.000000 36 H 9.946360 2.508469 4.738246 4.531341 1.778360 37 H 9.003840 2.491295 4.902256 4.834512 1.775070 38 H 8.704728 4.038027 2.551192 3.500766 3.436632 39 H 10.460692 4.280408 4.511956 4.671559 3.440652 40 H 13.928102 4.518466 6.127565 4.698530 6.484030 41 H 12.944107 5.765790 6.580098 6.222928 5.499922 42 H 11.950372 4.682614 3.642106 2.538436 6.704340 43 H 6.624269 5.171127 4.619711 5.177142 5.921571 44 H 11.423872 6.866480 4.775617 5.185165 7.119674 45 H 4.588547 6.831627 5.976349 6.978657 6.622324 46 H 4.604824 5.577367 4.406143 5.887866 3.796914 47 H 2.671638 8.955062 7.753299 9.039995 8.118696 48 H 2.672689 8.057873 6.640663 8.249672 6.050682 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792833 0.000000 39 H 3.058461 4.609625 2.411438 0.000000 40 H 5.016269 6.225298 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747149 2.505785 4.295408 42 H 6.217103 6.996833 4.581956 5.353543 4.200162 43 H 6.845622 5.663565 6.590812 8.268682 9.346259 44 H 7.142180 8.295276 3.774003 4.624574 6.596607 45 H 7.947801 6.665713 7.467767 9.247816 11.186741 46 H 5.509372 4.938262 4.305991 5.913610 9.449617 47 H 9.680467 8.464419 8.834287 10.687377 13.290139 48 H 7.817140 7.195403 6.406415 7.993928 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426375 7.483054 0.000000 44 H 5.531108 4.165461 9.326994 0.000000 45 H 11.601971 9.282958 2.275953 10.376336 0.000000 46 H 8.397910 7.972784 4.767860 7.614307 4.292868 47 H 13.148663 11.233785 4.712732 11.635830 2.464322 48 H 10.445787 10.201606 6.321610 9.276805 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184118669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2502 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 778. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000040 -0.000003021 -0.000001689 2 9 0.000000021 -0.000002297 -0.000000964 3 9 0.000000093 0.000001186 -0.000001143 4 8 -0.000000051 0.000001301 0.000000440 5 7 -0.000000159 -0.000001083 0.000002461 6 7 0.000000020 -0.000000150 -0.000001001 7 7 -0.000000242 0.000000232 0.000003279 8 7 -0.000000203 -0.000001078 0.000004176 9 7 -0.000000076 0.000002653 0.000001260 10 6 0.000000087 -0.000000024 -0.000000093 11 6 0.000000083 -0.000000379 -0.000001687 12 6 -0.000000105 -0.000001336 0.000001043 13 6 0.000000054 0.000000326 -0.000000412 14 6 0.000000205 0.000001001 -0.000002803 15 6 0.000000130 -0.000001033 -0.000001538 16 6 0.000000002 -0.000000864 -0.000000781 17 6 -0.000000011 0.000001827 -0.000000318 18 6 0.000000003 -0.000001046 -0.000000955 19 6 -0.000000006 -0.000000588 -0.000001154 20 6 0.000000056 0.000002118 -0.000000456 21 6 -0.000000243 -0.000001965 0.000002839 22 6 0.000000065 -0.000002693 -0.000001204 23 6 0.000000109 0.000000913 -0.000000880 24 6 0.000000060 -0.000000314 -0.000000444 25 6 -0.000000279 0.000000069 0.000004210 26 6 0.000000019 -0.000001068 -0.000000566 27 6 -0.000000020 0.000001218 0.000000055 28 6 -0.000000067 -0.000000366 -0.000000002 29 6 -0.000000061 0.000002010 0.000000462 30 6 -0.000000037 0.000001222 0.000000435 31 6 0.000000159 0.000002014 0.000000785 32 1 0.000000124 -0.000001360 -0.000002211 33 1 -0.000000107 -0.000001327 0.000001443 34 1 -0.000000084 -0.000002457 0.000000560 35 1 0.000000180 0.000001918 -0.000002299 36 1 0.000000213 0.000001441 -0.000002989 37 1 0.000000263 0.000000653 -0.000003923 38 1 -0.000000049 0.000001501 0.000001537 39 1 0.000000066 0.000002747 0.000000093 40 1 0.000000077 -0.000001548 -0.000001394 41 1 0.000000088 0.000003289 -0.000000360 42 1 -0.000000195 -0.000002979 0.000002370 43 1 0.000000013 -0.000003562 -0.000001167 44 1 -0.000000312 0.000001014 0.000005155 45 1 0.000000030 -0.000002248 -0.000000995 46 1 0.000000031 0.000001835 0.000000111 47 1 0.000000019 -0.000000914 -0.000000172 48 1 -0.000000004 0.000003211 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001475 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 0.000000048 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= 1.77D-11 DEPred=-2.50D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.11923897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 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2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 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2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.783516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744506 -1.571621 2.611199 2 9 0 -3.549517 -0.897125 1.751080 3 9 0 -6.947306 -0.978500 -1.464752 4 8 0 -0.786416 0.288421 -1.238381 5 7 0 -2.180500 2.002249 0.773480 6 7 0 1.563250 -1.046945 0.241360 7 7 0 -1.974217 2.736706 -0.338707 8 7 0 -3.798820 3.473476 0.762284 9 7 0 8.678210 0.816174 -1.719440 10 6 0 -1.504054 -0.188486 -0.127720 11 6 0 -0.870767 -1.550174 0.279564 12 6 0 -1.369820 0.828187 1.031386 13 6 0 -2.977511 -0.400402 -0.488773 14 6 0 -0.778391 -2.495474 -0.920817 15 6 0 0.492165 -1.365296 0.895429 16 6 0 -3.933658 -0.749680 0.462340 17 6 0 -3.426585 -0.254425 -1.801821 18 6 0 2.659904 -0.941239 1.072556 19 6 0 -5.271460 -0.949364 0.170849 20 6 0 -4.760821 -0.446781 -2.148048 21 6 0 -3.278438 2.444683 1.407138 22 6 0 2.403252 -1.186852 2.393771 23 6 0 -5.659428 -0.790764 -1.151133 24 6 0 3.963360 -0.574837 0.487434 25 6 0 -2.968090 3.607896 -0.299669 26 6 0 5.148900 -0.668087 1.227485 27 6 0 4.018637 -0.123168 -0.836938 28 6 0 6.363522 -0.309263 0.665106 29 6 0 5.229483 0.236592 -1.409437 30 6 0 6.405810 0.145888 -0.657918 31 6 0 7.664658 0.517266 -1.246602 32 1 0 -1.528616 -1.982832 1.041183 33 1 0 -0.322126 1.130766 1.103913 34 1 0 -1.694208 0.405365 1.982300 35 1 0 -0.109020 -2.071971 -1.670145 36 1 0 -1.764326 -2.646635 -1.366353 37 1 0 -0.385604 -3.463935 -0.603932 38 1 0 -1.010268 1.228959 -1.350757 39 1 0 -2.700473 0.008086 -2.562261 40 1 0 -5.980415 -1.215585 0.944478 41 1 0 -5.107696 -0.334436 -3.168000 42 1 0 -3.645399 1.993859 2.318757 43 1 0 3.080912 -1.155002 3.233777 44 1 0 -3.090096 4.364778 -1.060804 45 1 0 5.128694 -1.036321 2.247680 46 1 0 3.098647 -0.057643 -1.406060 47 1 0 7.280418 -0.384354 1.238774 48 1 0 5.271321 0.588663 -2.434082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430958 0.000000 3 F 8.725202 4.679013 0.000000 4 O 4.541227 4.239944 6.293878 0.000000 5 N 4.970455 3.352056 6.051198 2.988020 0.000000 6 N 2.561594 5.333112 8.680154 3.081195 4.857612 7 N 5.886857 4.478114 6.308911 2.866075 1.348681 8 N 7.036569 4.487986 5.890055 4.818902 2.187143 9 N 9.348779 12.825647 15.730305 9.491527 11.204152 10 C 3.804045 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125306 6.347738 2.385729 3.818254 12 C 3.567249 2.871539 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828647 14 C 3.955737 4.168080 6.375938 2.801960 5.006602 15 C 1.746457 4.157706 7.814461 2.987088 4.300973 16 C 5.213291 1.352832 3.584427 3.724948 3.277726 17 C 6.213514 3.612655 3.610177 2.753660 3.643828 18 C 2.536445 6.246540 9.936691 4.327773 5.673014 19 C 6.521837 2.337722 2.341901 4.861447 4.316158 20 C 7.363717 4.107708 2.351667 4.142935 4.603383 21 C 5.810726 3.370380 5.781569 4.225922 1.342661 22 C 1.716613 5.994369 10.117537 5.054002 5.814335 23 C 7.468283 3.589690 1.338743 4.991844 4.858807 24 C 3.983087 7.625222 11.091286 5.126795 6.668599 25 C 7.005992 4.983858 6.182767 4.081642 2.085677 26 C 4.704224 8.717172 12.396077 6.497952 7.813893 27 C 4.970674 8.035783 11.017153 4.839328 6.748344 28 C 6.078995 9.989659 13.496753 7.423079 8.851844 29 C 6.288893 9.399204 12.237390 6.018554 7.924047 30 C 6.759240 10.295615 13.424640 7.217019 8.900545 31 C 8.193570 11.693773 14.689942 8.454175 10.159381 32 H 2.793050 2.401407 6.053974 3.302403 4.046911 33 H 3.272998 3.866164 7.412156 2.532084 2.078995 34 H 3.201768 2.278621 6.433684 3.348216 2.061010 35 H 4.394174 4.992201 6.928205 2.493338 5.182819 36 H 4.823983 3.995758 5.445700 3.096327 5.134610 37 H 3.898085 4.705841 7.069253 3.826663 5.915918 38 H 5.159416 4.537555 6.335163 0.973319 2.545546 39 H 6.413115 4.488340 4.495939 2.344113 3.920999 40 H 6.937527 2.580947 2.606814 5.831341 4.982274 41 H 8.317333 5.190557 2.588443 4.773347 5.437264 42 H 5.662988 2.947751 5.835448 4.871913 2.129291 43 H 2.453563 6.799080 11.075762 6.086041 6.610881 44 H 7.964209 5.983760 6.602414 4.685634 3.126261 45 H 4.431681 8.693523 12.633894 6.992574 8.051738 46 H 4.896170 7.407452 10.088240 3.904047 6.071486 47 H 6.783163 10.854165 14.494489 8.465384 9.768385 48 H 7.114333 9.875744 12.356798 6.181911 8.235066 6 7 8 9 10 6 N 0.000000 7 N 5.212117 0.000000 8 N 7.032593 2.254814 0.000000 9 N 7.611742 10.911878 12.996018 0.000000 10 C 3.206482 2.970239 4.412259 10.354778 0.000000 11 C 2.485787 4.469587 5.834687 10.038854 1.555997 12 C 3.569757 2.425880 3.601390 10.417779 1.547634 13 C 4.644311 3.297054 4.152905 11.783482 1.531778 14 C 2.988675 5.398571 6.898129 10.051474 2.545149 15 C 1.294749 4.942930 6.468694 8.866098 2.533102 16 C 5.509374 4.078723 4.235941 12.894623 2.562437 17 C 5.449874 3.632760 4.539872 12.152327 2.550115 18 C 1.380113 6.082272 7.829502 6.863217 4.398392 19 C 6.835771 4.971778 4.698934 14.187446 3.855052 20 C 6.786998 4.601464 4.976333 13.505048 3.841220 21 C 6.082141 2.198691 1.321003 12.465511 3.526728 22 C 2.314746 6.482514 7.927553 7.765676 4.756227 23 C 7.360146 5.165643 5.030584 14.438598 4.321718 24 C 2.458449 6.848624 8.758757 5.388415 5.515460 25 C 6.518688 1.322225 1.354963 12.060090 4.072528 26 C 3.738030 8.048875 9.870697 4.831504 6.806497 27 C 2.836374 6.658935 8.752485 4.834542 5.568427 28 C 4.875075 8.933279 10.843973 3.508624 7.908345 29 C 4.220648 7.700022 9.833822 3.510803 6.867606 30 C 5.067735 8.777192 10.827017 2.596135 7.934662 31 C 6.472091 9.932678 12.007752 1.157675 9.263653 32 H 3.327948 4.937277 5.916326 10.937769 2.141638 33 H 3.006837 2.718382 4.206233 9.438027 2.157383 34 H 3.968767 3.301610 3.915499 11.020831 2.200228 35 H 2.738799 5.326826 7.091073 9.249823 2.805835 36 H 4.026973 5.484567 6.791614 11.007374 2.764860 37 H 3.217824 6.406403 7.851386 10.085456 3.493748 38 H 3.786498 2.055905 4.156780 9.704274 1.936180 39 H 5.210827 3.594025 4.926246 11.438435 2.719752 40 H 7.578238 5.772070 5.174925 15.036616 4.716180 41 H 7.525485 5.220681 5.626765 13.909473 4.717079 42 H 6.379035 3.225955 2.153001 13.021725 3.915768 43 H 3.357013 7.311797 8.652272 7.729789 5.766778 44 H 7.255067 2.101720 2.149503 12.309323 4.911048 45 H 4.091189 8.448460 10.111636 5.636386 7.096104 46 H 2.459706 5.889107 8.046463 5.656262 4.778716 47 H 5.841222 9.893318 11.741355 3.485128 8.892279 48 H 4.856232 7.842353 10.040237 3.488463 7.199234 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530807 0.000000 14 C 1.530699 3.899693 3.067918 0.000000 15 C 1.507002 2.880424 3.858198 2.488045 0.000000 16 C 3.171041 3.063779 1.393136 3.862205 4.489372 17 C 3.541657 3.664614 1.395375 3.579302 4.885263 18 C 3.669507 4.401278 5.874582 4.267442 2.215918 19 C 4.442848 4.372986 2.449217 4.875435 5.823864 20 C 4.716280 4.820086 2.436296 4.643596 6.140056 21 C 4.798665 2.529243 3.432134 6.006227 5.384722 22 C 3.914214 4.489159 6.154687 4.777221 2.434979 23 C 5.055183 5.077906 2.789943 5.175288 6.508503 24 C 4.935917 5.541406 7.011356 5.306244 3.583362 25 C 5.598211 3.471737 4.012767 6.513964 6.175295 26 C 6.157355 6.691114 8.309980 6.564094 4.720333 27 C 5.214326 5.781971 7.010290 5.352229 4.120677 28 C 7.350064 7.825123 9.412473 7.635549 5.970016 29 C 6.577105 7.061049 8.283003 6.617967 5.506418 30 C 7.530211 7.986220 9.400732 7.658894 6.298235 31 C 8.913864 9.322430 10.708509 8.970385 7.718613 32 H 1.095456 2.815518 2.635176 2.162194 2.118054 33 H 2.857971 1.092922 3.454301 4.178197 2.633793 34 H 2.720570 1.090066 2.898677 4.204959 3.016083 35 H 2.157289 4.159184 3.523922 1.090369 2.728184 36 H 2.170188 4.240186 2.699543 1.092437 3.442273 37 H 2.162968 4.697367 4.014534 1.092069 2.724491 38 H 3.225056 2.442233 2.695900 3.756330 3.746040 39 H 3.721823 3.918865 2.131423 3.557605 4.902524 40 H 5.163581 5.044020 3.425809 5.672609 6.474497 41 H 5.596006 5.740928 3.423491 5.335053 6.995182 42 H 4.941362 2.862581 3.749771 6.234475 5.516269 43 H 4.949677 5.347204 7.150615 5.826812 3.494811 44 H 6.458225 4.454670 4.800712 7.240624 7.035140 45 H 6.334908 6.869239 8.579227 6.860186 4.840889 46 H 4.563466 5.166530 6.154559 4.605421 3.714909 47 H 8.289816 8.737270 10.402394 8.606107 6.867351 48 H 7.047250 7.494771 8.532626 6.957074 6.143608 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624510 6.766027 0.000000 19 C 1.383674 2.788894 7.982461 0.000000 20 C 2.755008 1.391782 8.104563 2.427061 0.000000 21 C 3.394984 4.195778 6.843999 4.125543 4.816365 22 C 6.639125 7.242887 1.368139 7.993684 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898994 7.743039 1.474997 9.247833 9.114467 25 C 4.527853 4.169437 7.365593 5.127916 4.803206 26 C 9.115096 9.104217 2.508728 10.477572 10.471188 27 C 8.082057 7.508633 2.482250 9.381053 8.882714 28 C 10.308589 10.096284 3.779179 11.663055 11.475355 29 C 9.404225 8.678859 3.761690 10.685206 10.040853 30 C 10.438469 9.906804 4.267106 11.757767 11.281196 31 C 11.791801 11.131911 5.705549 13.095928 12.495379 32 H 2.764046 3.830450 4.316203 3.979249 4.793516 33 H 4.121997 4.472104 3.631349 5.449171 5.724152 34 H 2.942711 4.213790 4.647502 4.232420 5.214407 35 H 4.574254 3.785109 4.058068 5.594667 4.950645 36 H 3.412998 2.945405 5.332023 4.188522 3.798604 37 H 4.592690 4.580771 4.295315 5.549319 5.534441 38 H 3.968443 2.870971 4.904322 5.021766 4.184546 39 H 3.353083 1.083707 6.545744 3.872542 2.150235 40 H 2.153773 3.871438 8.645623 1.082586 3.412065 41 H 3.837989 2.167713 8.870521 3.398951 1.083164 42 H 3.325114 4.699130 7.065739 3.990005 5.210876 43 H 7.553102 8.277428 2.212198 8.898648 9.537211 44 H 5.402708 4.690349 8.109720 5.874983 5.208121 45 H 9.240986 9.497506 2.735851 10.605847 10.838473 46 H 7.309114 6.540184 2.667729 8.563907 7.903999 47 H 11.246858 11.131129 4.656919 12.609891 12.508633 48 H 9.742282 8.761514 4.632128 10.968201 10.089491 21 22 23 24 25 21 C 0.000000 22 C 6.814917 0.000000 23 C 4.762561 8.816464 0.000000 24 C 7.899810 2.538233 9.763687 0.000000 25 C 2.088677 7.687363 5.226519 8.133867 0.000000 26 C 8.985635 3.027858 11.067648 1.400670 9.300633 27 C 8.054629 3.765419 9.706150 1.400365 7.938756 28 C 10.054960 4.409330 12.168891 2.421337 10.166313 29 C 9.230032 4.947542 10.940319 2.420662 8.932944 30 C 10.165312 5.206676 12.111588 2.792281 9.999192 31 C 11.424037 6.621083 13.388477 4.230741 11.113235 32 H 4.774798 4.233517 4.826063 5.696569 5.926737 33 H 3.249323 3.802996 6.104450 4.653442 3.886816 34 H 2.645640 4.415161 5.193467 5.933254 4.133565 35 H 6.317836 4.859050 5.719956 4.845704 6.504873 36 H 5.992188 5.799845 4.320000 6.366731 6.458020 37 H 6.879292 4.684981 5.937886 5.333991 7.534760 38 H 3.772077 5.613355 5.072851 5.600858 3.255333 39 H 4.693313 7.213747 3.374146 7.351675 4.260232 40 H 4.572997 8.508064 2.162196 9.974875 5.821338 41 H 5.656994 9.384788 2.140186 9.782845 5.324211 42 H 1.081181 6.834378 4.883705 8.236818 3.149606 43 H 7.532309 1.079745 9.785380 2.942398 8.471179 44 H 3.132567 8.539998 5.761011 8.749176 1.080316 45 H 9.138039 2.733503 11.313523 2.160888 9.675518 46 H 7.405601 4.024600 8.792402 2.144887 7.173951 47 H 10.932577 5.075902 13.164971 3.406416 11.105710 48 H 9.555007 5.889520 11.091891 3.405840 9.031023 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808266 6.144730 8.076393 7.523516 8.388893 33 H 5.760493 4.917467 6.853038 6.159289 7.024184 34 H 6.967796 6.392500 8.195897 7.711671 8.523402 35 H 6.165459 4.640002 7.103122 5.822118 6.956042 36 H 7.644302 6.331732 8.697819 7.564934 8.663209 37 H 6.465415 5.532844 7.557323 6.772884 7.691362 38 H 6.941287 5.232795 7.797603 6.318444 7.526705 39 H 8.742543 6.938329 9.626662 8.016572 9.304295 40 H 11.146368 10.215080 12.380318 11.546063 12.563433 41 H 11.163753 9.421700 12.094717 10.501233 11.793729 42 H 9.252920 8.554395 10.402761 9.785242 10.644360 43 H 2.922134 4.302875 4.253102 5.302106 5.281340 44 H 9.922049 8.409867 10.686268 9.294023 10.398730 45 H 1.084805 3.403079 2.134937 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348055 3.339768 0.000000 34 H 9.900844 2.572277 1.783362 0.000000 35 H 8.204487 3.061781 4.242445 4.689390 0.000000 36 H 9.946373 2.508470 4.738240 4.531346 1.778360 37 H 9.003872 2.491294 4.902249 4.834514 1.775070 38 H 8.704694 4.038027 2.551193 3.500764 3.436625 39 H 10.460696 4.280399 4.511960 4.671556 3.440659 40 H 13.928087 4.518466 6.127562 4.698524 6.484052 41 H 12.944118 5.765782 6.580102 6.222925 5.499941 42 H 11.950293 4.682631 3.642103 2.538437 6.704349 43 H 6.624274 5.171124 4.619711 5.177134 5.921567 44 H 11.423773 6.866493 4.775614 5.185165 7.119681 45 H 4.588546 6.831640 5.976279 6.978602 6.622354 46 H 4.604824 5.577357 4.406129 5.887854 3.796892 47 H 2.671639 8.955069 7.753222 9.039934 8.118723 48 H 2.672689 8.057866 6.640627 8.249644 6.050673 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948300 4.792829 0.000000 39 H 3.058450 4.609621 2.411445 0.000000 40 H 5.016299 6.225316 5.995520 4.955059 0.000000 41 H 4.446383 6.218228 4.747156 2.505786 4.295409 42 H 6.217126 6.996848 4.581956 5.353552 4.200175 43 H 6.845619 5.663561 6.590825 8.268691 9.346241 44 H 7.142195 8.295286 3.774006 4.624602 6.596632 45 H 7.947834 6.665770 7.467737 9.247820 11.186723 46 H 5.509352 4.938243 4.305994 5.913621 9.449615 47 H 9.680496 8.464472 8.834247 10.687379 13.290119 48 H 7.817130 7.195401 6.406398 7.993935 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137082 0.000000 43 H 10.426379 7.483037 0.000000 44 H 5.531148 4.165460 9.326990 0.000000 45 H 11.601979 9.282874 2.275936 10.376245 0.000000 46 H 8.397923 7.972771 4.767872 7.614299 4.292869 47 H 13.148670 11.233688 4.712726 11.635716 2.464320 48 H 10.445800 10.201566 6.321620 9.276757 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891412 0.0619908 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186673390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000246 -0.000003104 -0.000001627 2 9 0.000000065 -0.000002343 -0.000001059 3 9 0.000000165 0.000001192 -0.000001121 4 8 0.000000103 0.000001490 0.000000558 5 7 0.000000005 -0.000000927 0.000002457 6 7 0.000000112 -0.000000264 -0.000001278 7 7 -0.000000282 0.000000316 0.000003215 8 7 -0.000000550 -0.000001497 0.000004128 9 7 0.000000068 0.000002695 0.000001207 10 6 -0.000000114 0.000000114 -0.000000300 11 6 0.000000161 -0.000000539 -0.000001755 12 6 -0.000000184 -0.000001375 0.000001083 13 6 0.000000168 0.000000348 -0.000000179 14 6 0.000000222 0.000001064 -0.000002752 15 6 -0.000000150 -0.000000928 -0.000001402 16 6 -0.000000049 -0.000000899 -0.000000933 17 6 0.000000035 0.000001802 -0.000000178 18 6 0.000000191 -0.000001181 -0.000000874 19 6 0.000000210 -0.000000590 -0.000000963 20 6 0.000000082 0.000002137 -0.000000462 21 6 -0.000000411 -0.000001762 0.000003113 22 6 -0.000000123 -0.000002410 -0.000001237 23 6 -0.000000083 0.000000867 -0.000001044 24 6 0.000000038 -0.000000284 -0.000000475 25 6 0.000000114 0.000000150 0.000004131 26 6 -0.000000141 -0.000001166 -0.000000514 27 6 0.000000043 0.000001253 0.000000240 28 6 0.000000249 -0.000000231 -0.000000281 29 6 0.000000001 0.000002088 0.000000395 30 6 -0.000000076 0.000001209 0.000000564 31 6 -0.000000122 0.000001824 0.000000913 32 1 0.000000069 -0.000001344 -0.000002225 33 1 -0.000000153 -0.000001344 0.000001376 34 1 -0.000000022 -0.000002426 0.000000569 35 1 0.000000138 0.000001883 -0.000002268 36 1 0.000000184 0.000001449 -0.000003014 37 1 0.000000243 0.000000633 -0.000003890 38 1 -0.000000104 0.000001441 0.000001495 39 1 -0.000000010 0.000002762 0.000000050 40 1 0.000000027 -0.000001558 -0.000001460 41 1 0.000000078 0.000003290 -0.000000355 42 1 -0.000000116 -0.000003050 0.000002384 43 1 -0.000000003 -0.000003563 -0.000001155 44 1 -0.000000296 0.000000966 0.000005111 45 1 0.000000006 -0.000002294 -0.000001036 46 1 -0.000000023 0.000001856 0.000000121 47 1 -0.000000033 -0.000000947 -0.000000249 48 1 0.000000024 0.000003194 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005111 RMS 0.000001478 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 0.000000076 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= 1.23D-11 DEPred=-1.78D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.14971956D-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: 0.28064 0.71936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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-0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 -0.00000 0.00000 0.00000 -3.13239 D102 0.02368 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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 0.000023 0.000004 NO Predicted change in Energy=-3.935030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571594 2.611209 2 9 0 -3.549521 -0.897124 1.751079 3 9 0 -6.947298 -0.978511 -1.464764 4 8 0 -0.786412 0.288429 -1.238371 5 7 0 -2.180511 2.002254 0.773484 6 7 0 1.563253 -1.046942 0.241364 7 7 0 -1.974228 2.736711 -0.338704 8 7 0 -3.798850 3.473459 0.762270 9 7 0 8.678218 0.816151 -1.719450 10 6 0 -1.504053 -0.188479 -0.127713 11 6 0 -0.870764 -1.550166 0.279574 12 6 0 -1.369827 0.828196 1.031393 13 6 0 -2.977508 -0.400399 -0.488772 14 6 0 -0.778388 -2.495469 -0.920805 15 6 0 0.492168 -1.365284 0.895437 16 6 0 -3.933658 -0.749681 0.462338 17 6 0 -3.426578 -0.254425 -1.801821 18 6 0 2.659909 -0.941231 1.072559 19 6 0 -5.271458 -0.949369 0.170843 20 6 0 -4.760812 -0.446785 -2.148053 21 6 0 -3.278461 2.444675 1.407131 22 6 0 2.403256 -1.186829 2.393776 23 6 0 -5.659422 -0.790771 -1.151141 24 6 0 3.963365 -0.574837 0.487433 25 6 0 -2.968112 3.607888 -0.299676 26 6 0 5.148910 -0.668126 1.227471 27 6 0 4.018637 -0.123137 -0.836929 28 6 0 6.363534 -0.309308 0.665089 29 6 0 5.229484 0.236618 -1.409430 30 6 0 6.405816 0.145876 -0.657924 31 6 0 7.664664 0.517246 -1.246611 32 1 0 -1.528613 -1.982822 1.041195 33 1 0 -0.322134 1.130780 1.103921 34 1 0 -1.694214 0.405373 1.982307 35 1 0 -0.109019 -2.071967 -1.670135 36 1 0 -1.764323 -2.646633 -1.366338 37 1 0 -0.385599 -3.463928 -0.603917 38 1 0 -1.010269 1.228966 -1.350750 39 1 0 -2.700465 0.008088 -2.562259 40 1 0 -5.980415 -1.215592 0.944469 41 1 0 -5.107684 -0.334442 -3.168006 42 1 0 -3.645424 1.993847 2.318747 43 1 0 3.080917 -1.154969 3.233781 44 1 0 -3.090120 4.364767 -1.060814 45 1 0 5.128707 -1.036389 2.247656 46 1 0 3.098642 -0.057583 -1.406040 47 1 0 7.280434 -0.384429 1.238746 48 1 0 5.271318 0.588714 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541219 4.239943 6.293879 0.000000 5 N 4.970449 3.352054 6.051196 2.988020 0.000000 6 N 2.561594 5.333118 8.680153 3.081194 4.857624 7 N 5.886850 4.478112 6.308907 2.866076 1.348681 8 N 7.036566 4.487973 5.890029 4.818897 2.187143 9 N 9.348777 12.825657 15.730303 9.491530 11.204175 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125305 6.347738 2.385729 3.818254 12 C 3.567244 2.871540 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168074 6.375932 2.801964 5.006602 15 C 1.746457 4.157710 7.814462 2.987084 4.300976 16 C 5.213295 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753660 3.643827 18 C 2.536445 6.246547 9.936691 4.327769 5.673025 19 C 6.521842 2.337722 2.341901 4.861447 4.316157 20 C 7.363718 4.107707 2.351667 4.142936 4.603381 21 C 5.810724 3.370369 5.781553 4.225918 1.342661 22 C 1.716613 5.994376 10.117539 5.053995 5.814337 23 C 7.468287 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625230 11.091285 5.126794 6.668616 25 C 7.005986 4.983850 6.182751 4.081638 2.085677 26 C 4.704224 8.717185 12.396078 6.497955 7.813927 27 C 4.970673 8.035786 11.017149 4.839322 6.748344 28 C 6.078994 9.989672 13.496753 7.423083 8.851879 29 C 6.288891 9.399208 12.237386 6.018550 7.924052 30 C 6.759239 10.295624 13.424638 7.217020 8.900566 31 C 8.193568 11.693782 14.689940 8.454177 10.159405 32 H 2.793052 2.401405 6.053976 3.302403 4.046909 33 H 3.272991 3.866165 7.412156 2.532082 2.078995 34 H 3.201764 2.278624 6.433687 3.348215 2.061011 35 H 4.394177 4.992196 6.928195 2.493341 5.182820 36 H 4.823986 3.995749 5.445691 3.096333 5.134608 37 H 3.898090 4.705836 7.069247 3.826666 5.915918 38 H 5.159409 4.537555 6.335162 0.973319 2.545547 39 H 6.413113 4.488339 4.495939 2.344114 3.920999 40 H 6.937534 2.580948 2.606813 5.831341 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437263 42 H 5.662987 2.947737 5.835430 4.871908 2.129291 43 H 2.453563 6.799088 11.075765 6.086032 6.610881 44 H 7.964203 5.983752 6.602395 4.685630 3.126261 45 H 4.431681 8.693539 12.633895 6.992578 8.051782 46 H 4.896167 7.407449 10.088235 3.904034 6.071467 47 H 6.783164 10.854182 14.494491 8.465391 9.768429 48 H 7.114332 9.875746 12.356793 6.181905 8.235061 6 7 8 9 10 6 N 0.000000 7 N 5.212128 0.000000 8 N 7.032604 2.254814 0.000000 9 N 7.611742 10.911903 12.996055 0.000000 10 C 3.206485 2.970239 4.412251 10.354784 0.000000 11 C 2.485787 4.469587 5.834680 10.038855 1.555997 12 C 3.569768 2.425880 3.601389 10.417796 1.547634 13 C 4.644312 3.297051 4.152889 11.783485 1.531778 14 C 2.988671 5.398571 6.898118 10.051470 2.545149 15 C 1.294749 4.942931 6.468694 8.866098 2.533102 16 C 5.509376 4.078720 4.235923 12.894628 2.562437 17 C 5.449872 3.632757 4.539853 12.152325 2.550115 18 C 1.380113 6.082281 7.829517 6.863217 4.398394 19 C 6.835772 4.971775 4.698912 14.187450 3.855052 20 C 6.786995 4.601460 4.976310 13.505045 3.841220 21 C 6.082154 2.198692 1.321003 12.465543 3.526722 22 C 2.314747 6.482513 7.927561 7.765674 4.756225 23 C 7.360145 5.165640 5.030559 14.438597 4.321718 24 C 2.458449 6.848640 8.758780 5.388414 5.515464 25 C 6.518699 1.322225 1.354964 12.060122 4.072523 26 C 3.738027 8.048908 9.870743 4.831504 6.806505 27 C 2.836378 6.658933 8.752488 4.834542 5.568426 28 C 4.875073 8.933314 10.844022 3.508624 7.908354 29 C 4.220651 7.700025 9.833831 3.510803 6.867607 30 C 5.067736 8.777213 10.827048 2.596135 7.934668 31 C 6.472092 9.932702 12.007788 1.157675 9.263659 32 H 3.327948 4.937275 5.916315 10.937769 2.141638 33 H 3.006852 2.718381 4.206237 9.438048 2.157383 34 H 3.968778 3.301610 3.915499 11.020848 2.200229 35 H 2.738796 5.326828 7.091065 9.249821 2.805835 36 H 4.026970 5.484568 6.791598 11.007371 2.764860 37 H 3.217817 6.406403 7.851375 10.085448 3.493748 38 H 3.786502 2.055907 4.156777 9.704284 1.936180 39 H 5.210824 3.594023 4.926230 11.438431 2.719752 40 H 7.578241 5.772067 5.174903 15.036621 4.716180 41 H 7.525481 5.220677 5.626742 13.909466 4.717079 42 H 6.379046 3.225955 2.153002 13.021757 3.915761 43 H 3.357013 7.311793 8.652278 7.729785 5.766776 44 H 7.255077 2.101720 2.149503 12.309357 4.911043 45 H 4.091183 8.448504 10.111695 5.636387 7.096114 46 H 2.459713 5.889083 8.046442 5.656262 4.778709 47 H 5.841219 9.893363 11.741417 3.485128 8.892290 48 H 4.856237 7.842345 10.040233 3.488462 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880427 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862199 4.489374 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401288 5.874583 4.267439 2.215918 19 C 4.442847 4.372987 2.449217 4.875428 5.823866 20 C 4.716279 4.820086 2.436296 4.643591 6.140055 21 C 4.798660 2.529243 3.432122 6.006218 5.384725 22 C 3.914215 4.489161 6.154688 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175282 6.508503 24 C 4.935917 5.541420 7.011357 5.306240 3.583362 25 C 5.598206 3.471736 4.012756 6.513958 6.175295 26 C 6.157352 6.691141 8.309985 6.564079 4.720331 27 C 5.214330 5.781972 7.010288 5.352237 4.120680 28 C 7.350062 7.825149 9.412479 7.635536 5.970015 29 C 6.577108 7.061054 8.283002 6.617974 5.506420 30 C 7.530211 7.986236 9.400734 7.658890 6.298235 31 C 8.913864 9.322447 10.708512 8.970381 7.718613 32 H 1.095456 2.815516 2.635177 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178200 2.633797 34 H 2.720570 1.090066 2.898679 4.204958 3.016087 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699539 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225056 2.442233 2.695898 3.756332 3.746038 39 H 3.721824 3.918866 2.131423 3.557604 4.902522 40 H 5.163580 5.044021 3.425809 5.672602 6.474500 41 H 5.596005 5.740928 3.423491 5.335049 6.995180 42 H 4.941355 2.862580 3.749758 6.234464 5.516270 43 H 4.949678 5.347203 7.150615 5.826814 3.494812 44 H 6.458220 4.454669 4.800700 7.240617 7.035140 45 H 6.334901 6.869273 8.579233 6.860162 4.840884 46 H 4.563473 5.166517 6.154552 4.605443 3.714914 47 H 8.289812 8.737303 10.402401 8.606088 6.867349 48 H 7.047256 7.494769 8.532623 6.957089 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394971 4.195765 6.844014 4.125528 4.816351 22 C 6.639129 7.242885 1.368139 7.993689 8.514678 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247836 9.114464 25 C 4.527842 4.169423 7.365604 5.127902 4.803191 26 C 9.115104 9.104217 2.508727 10.477578 10.471187 27 C 8.082057 7.508627 2.482249 9.381052 8.882709 28 C 10.308598 10.096284 3.779179 11.663061 11.475353 29 C 9.404226 8.678854 3.761690 10.685205 10.040847 30 C 10.438473 9.906802 4.267106 11.757770 11.281193 31 C 11.791806 11.131909 5.705548 13.095931 12.495376 32 H 2.764047 3.830453 4.316203 3.979250 4.793519 33 H 4.121998 4.472102 3.631362 5.449171 5.724151 34 H 2.942714 4.213792 4.647512 4.232423 5.214410 35 H 4.574248 3.785102 4.058066 5.594658 4.950636 36 H 3.412989 2.945403 5.332021 4.188511 3.798599 37 H 4.592685 4.580769 4.295310 5.549314 5.534438 38 H 3.968443 2.870969 4.904323 5.021765 4.184544 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325098 4.699117 7.065754 3.989988 5.210861 43 H 7.553107 8.277425 2.212197 8.898654 9.537210 44 H 5.402696 4.690333 8.109731 5.874969 5.208102 45 H 9.240996 9.497507 2.735849 10.605855 10.838472 46 H 7.309109 6.540175 2.667728 8.563902 7.903992 47 H 11.246869 11.131130 4.656919 12.609900 12.508633 48 H 9.742281 8.761508 4.632127 10.968199 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762545 8.816466 0.000000 24 C 7.899832 2.538232 9.763687 0.000000 25 C 2.088677 7.687366 5.226504 8.133886 0.000000 26 C 8.985677 3.027860 11.067651 1.400670 9.300674 27 C 8.054632 3.765415 9.706147 1.400365 7.938756 28 C 10.055004 4.409331 12.168893 2.421337 10.166356 29 C 9.230041 4.947539 10.940316 2.420662 8.932950 30 C 10.165340 5.206675 12.111587 2.792281 9.999220 31 C 11.424067 6.621081 13.388477 4.230741 11.113266 32 H 4.774789 4.233518 4.826065 5.696569 5.926730 33 H 3.249327 3.802998 6.104449 4.653460 3.886817 34 H 2.645641 4.415164 5.193470 5.933268 4.133565 35 H 6.317830 4.859051 5.719947 4.845701 6.504869 36 H 5.992175 5.799846 4.319992 6.366728 6.458011 37 H 6.879284 4.684982 5.937881 5.333984 7.534754 38 H 3.772075 5.613349 5.072850 5.600862 3.255331 39 H 4.693303 7.213743 3.374146 7.351670 4.260220 40 H 4.572982 8.508071 2.162195 9.974880 5.821325 41 H 5.656980 9.384786 2.140186 9.782840 5.324194 42 H 1.081181 6.834388 4.883688 8.236839 3.149607 43 H 7.532315 1.079745 9.785383 2.942397 8.471180 44 H 3.132568 8.540000 5.760993 8.749195 1.080316 45 H 9.138094 2.733508 11.313526 2.160887 9.675571 46 H 7.405584 4.024595 8.792396 2.144887 7.173927 47 H 10.932632 5.075904 13.164974 3.406416 11.105766 48 H 9.555004 5.889515 11.091887 3.405840 9.031015 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144734 8.076390 7.523519 8.388893 33 H 5.760526 4.917468 6.853071 6.159295 7.024204 34 H 6.967821 6.392502 8.195921 7.711676 8.523417 35 H 6.165445 4.640013 7.103111 5.822126 6.956039 36 H 7.644288 6.331741 8.697807 7.564941 8.663206 37 H 6.465391 5.532854 7.557301 6.772891 7.691353 38 H 6.941302 5.232789 7.797618 6.318442 7.526713 39 H 8.742540 6.938322 9.626660 8.016566 9.304291 40 H 11.146376 10.215081 12.380326 11.546064 12.563438 41 H 11.163749 9.421693 12.094713 10.501225 11.793723 42 H 9.252962 8.554399 10.402804 9.785251 10.644388 43 H 2.922138 4.302868 4.253104 5.302100 5.281337 44 H 9.922091 8.409865 10.686313 9.294028 10.398758 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348076 3.339767 0.000000 34 H 9.900860 2.572274 1.783362 0.000000 35 H 8.204484 3.061781 4.242451 4.689391 0.000000 36 H 9.946370 2.508470 4.738242 4.531345 1.778360 37 H 9.003863 2.491294 4.902252 4.834513 1.775070 38 H 8.704703 4.038027 2.551192 3.500765 3.436628 39 H 10.460692 4.280402 4.511958 4.671558 3.440654 40 H 13.928093 4.518467 6.127563 4.698527 6.484044 41 H 12.944111 5.765785 6.580100 6.222927 5.499932 42 H 11.950323 4.682620 3.642107 2.538436 6.704341 43 H 6.624270 5.171126 4.619709 5.177136 5.921569 44 H 11.423806 6.866487 4.775615 5.185165 7.119676 45 H 4.588547 6.831631 5.976321 6.978634 6.622332 46 H 4.604824 5.577364 4.406112 5.887843 3.796917 47 H 2.671638 8.955065 7.753262 9.039965 8.118706 48 H 2.672689 8.057871 6.640624 8.249642 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792830 0.000000 39 H 3.058453 4.609621 2.411444 0.000000 40 H 5.016288 6.225310 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747154 2.505785 4.295408 42 H 6.217109 6.996837 4.581953 5.353542 4.200157 43 H 6.845621 5.663564 6.590817 8.268686 9.346249 44 H 7.142186 8.295279 3.774003 4.624589 6.596618 45 H 7.947811 6.665732 7.467756 9.247818 11.186733 46 H 5.509373 4.938272 4.305974 5.913611 9.449612 47 H 9.680478 8.464442 8.834267 10.687378 13.290130 48 H 7.817145 7.195419 6.406389 7.993928 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426377 7.483047 0.000000 44 H 5.531128 4.165461 9.326990 0.000000 45 H 11.601974 9.282928 2.275950 10.376299 0.000000 46 H 8.397914 7.972756 4.767863 7.614272 4.292868 47 H 13.148666 11.233742 4.712731 11.635774 2.464321 48 H 10.445791 10.201565 6.321612 9.276748 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188983779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2309 1081. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000002 -0.000003047 -0.000001693 2 9 0.000000054 -0.000002338 -0.000001007 3 9 0.000000157 0.000001183 -0.000001126 4 8 0.000000022 0.000001373 0.000000453 5 7 -0.000000047 -0.000001196 0.000002337 6 7 -0.000000203 -0.000000212 -0.000000967 7 7 -0.000000273 0.000000280 0.000003173 8 7 -0.000000226 -0.000001190 0.000003994 9 7 -0.000000055 0.000002584 0.000001248 10 6 0.000000088 0.000000073 -0.000000186 11 6 0.000000204 -0.000000480 -0.000001638 12 6 -0.000000089 -0.000001353 0.000001058 13 6 0.000000155 0.000000359 -0.000000342 14 6 0.000000216 0.000000985 -0.000002788 15 6 0.000000305 -0.000000955 -0.000001607 16 6 -0.000000078 -0.000000894 -0.000000683 17 6 -0.000000072 0.000001824 -0.000000413 18 6 -0.000000095 -0.000001093 -0.000001104 19 6 0.000000044 -0.000000599 -0.000001131 20 6 0.000000022 0.000002121 -0.000000437 21 6 -0.000000346 -0.000001730 0.000002970 22 6 0.000000059 -0.000002627 -0.000001076 23 6 0.000000071 0.000000914 -0.000000982 24 6 0.000000120 -0.000000297 -0.000000378 25 6 -0.000000267 0.000000104 0.000004382 26 6 0.000000167 -0.000001047 -0.000000515 27 6 0.000000007 0.000001289 -0.000000088 28 6 -0.000000014 -0.000000244 -0.000000276 29 6 0.000000216 0.000001986 0.000000548 30 6 0.000000092 0.000001206 0.000000388 31 6 -0.000000274 0.000001974 0.000000997 32 1 0.000000072 -0.000001328 -0.000002204 33 1 -0.000000108 -0.000001328 0.000001423 34 1 -0.000000094 -0.000002467 0.000000605 35 1 0.000000158 0.000001910 -0.000002276 36 1 0.000000183 0.000001440 -0.000003008 37 1 0.000000235 0.000000673 -0.000003919 38 1 -0.000000113 0.000001481 0.000001543 39 1 0.000000063 0.000002777 0.000000088 40 1 0.000000069 -0.000001559 -0.000001404 41 1 0.000000101 0.000003293 -0.000000338 42 1 -0.000000195 -0.000003031 0.000002441 43 1 0.000000064 -0.000003570 -0.000001114 44 1 -0.000000296 0.000000949 0.000005170 45 1 -0.000000005 -0.000002248 -0.000000980 46 1 -0.000000003 0.000001805 0.000000112 47 1 -0.000000057 -0.000000908 -0.000000184 48 1 -0.000000031 0.000003156 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005170 RMS 0.000001474 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 0.000000055 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= -1.00D-11 DEPred=-3.94D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.22047028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63757 0.36243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 -0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 0.00000 -0.00000 0.00000 2.20615 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 -0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 0.00000 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3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 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=-1.036282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571591 2.611208 2 9 0 -3.549521 -0.897131 1.751075 3 9 0 -6.947295 -0.978513 -1.464772 4 8 0 -0.786410 0.288436 -1.238368 5 7 0 -2.180517 2.002253 0.773489 6 7 0 1.563254 -1.046939 0.241363 7 7 0 -1.974239 2.736710 -0.338699 8 7 0 -3.798856 3.473458 0.762282 9 7 0 8.678221 0.816136 -1.719455 10 6 0 -1.504053 -0.188476 -0.127712 11 6 0 -0.870763 -1.550163 0.279573 12 6 0 -1.369830 0.828196 1.031396 13 6 0 -2.977507 -0.400397 -0.488773 14 6 0 -0.778388 -2.495465 -0.920806 15 6 0 0.492169 -1.365281 0.895436 16 6 0 -3.933657 -0.749684 0.462334 17 6 0 -3.426576 -0.254419 -1.801823 18 6 0 2.659910 -0.941229 1.072558 19 6 0 -5.271457 -0.949374 0.170836 20 6 0 -4.760809 -0.446780 -2.148057 21 6 0 -3.278464 2.444674 1.407142 22 6 0 2.403257 -1.186827 2.393776 23 6 0 -5.659420 -0.790771 -1.151147 24 6 0 3.963367 -0.574837 0.487432 25 6 0 -2.968122 3.607887 -0.299667 26 6 0 5.148910 -0.668110 1.227475 27 6 0 4.018641 -0.123155 -0.836936 28 6 0 6.363533 -0.309295 0.665092 29 6 0 5.229489 0.236596 -1.409438 30 6 0 6.405818 0.145869 -0.657927 31 6 0 7.664667 0.517237 -1.246615 32 1 0 -1.528612 -1.982820 1.041194 33 1 0 -0.322138 1.130783 1.103926 34 1 0 -1.694217 0.405371 1.982309 35 1 0 -0.109018 -2.071962 -1.670136 36 1 0 -1.764323 -2.646629 -1.366340 37 1 0 -0.385598 -3.463925 -0.603919 38 1 0 -1.010271 1.228972 -1.350746 39 1 0 -2.700462 0.008098 -2.562259 40 1 0 -5.980414 -1.215601 0.944461 41 1 0 -5.107680 -0.334434 -3.168010 42 1 0 -3.645423 1.993846 2.318760 43 1 0 3.080918 -1.154968 3.233781 44 1 0 -3.090134 4.364766 -1.060805 45 1 0 5.128704 -1.036357 2.247666 46 1 0 3.098648 -0.057614 -1.406052 47 1 0 7.280432 -0.384404 1.238754 48 1 0 5.271325 0.588676 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970448 3.352055 6.051194 2.988021 0.000000 6 N 2.561594 5.333117 8.680152 3.081194 4.857628 7 N 5.886850 4.478110 6.308899 2.866074 1.348681 8 N 7.036564 4.487976 5.890033 4.818900 2.187143 9 N 9.348778 12.825660 15.730302 9.491531 11.204188 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347737 2.385729 3.818254 12 C 3.567243 2.871540 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168069 6.375928 2.801966 5.006602 15 C 1.746457 4.157709 7.814461 2.987083 4.300977 16 C 5.213295 1.352832 3.584427 3.724949 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246548 9.936691 4.327768 5.673029 19 C 6.521843 2.337722 2.341901 4.861448 4.316155 20 C 7.363718 4.107708 2.351667 4.142936 4.603379 21 C 5.810722 3.370375 5.781559 4.225921 1.342661 22 C 1.716613 5.994377 10.117540 5.053993 5.814339 23 C 7.468288 3.589690 1.338742 4.991845 4.858803 24 C 3.983087 7.625231 11.091285 5.126793 6.668623 25 C 7.005985 4.983850 6.182746 4.081639 2.085677 26 C 4.704224 8.717184 12.396077 6.497953 7.813926 27 C 4.970673 8.035790 11.017149 4.839326 6.748362 28 C 6.078994 9.989672 13.496752 7.423081 8.851881 29 C 6.288892 9.399212 12.237386 6.018554 7.924071 30 C 6.759239 10.295626 13.424637 7.217021 8.900577 31 C 8.193568 11.693785 14.689939 8.454178 10.159417 32 H 2.793052 2.401401 6.053976 3.302403 4.046906 33 H 3.272990 3.866166 7.412155 2.532081 2.078995 34 H 3.201763 2.278625 6.433687 3.348215 2.061011 35 H 4.394177 4.992191 6.928191 2.493344 5.182822 36 H 4.823986 3.995742 5.445687 3.096336 5.134607 37 H 3.898091 4.705830 7.069244 3.826668 5.915917 38 H 5.159408 4.537554 6.335159 0.973319 2.545548 39 H 6.413113 4.488340 4.495939 2.344115 3.920996 40 H 6.937535 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773349 5.437260 42 H 5.662984 2.947747 5.835443 4.871912 2.129291 43 H 2.453563 6.799090 11.075767 6.086030 6.610884 44 H 7.964202 5.983750 6.602386 4.685631 3.126261 45 H 4.431680 8.693537 12.633895 6.992574 8.051774 46 H 4.896169 7.407455 10.088235 3.904043 6.071494 47 H 6.783163 10.854180 14.494490 8.465388 9.768426 48 H 7.114333 9.875751 12.356792 6.181911 8.235086 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611742 10.911920 12.996070 0.000000 10 C 3.206486 2.970236 4.412253 10.354787 0.000000 11 C 2.485787 4.469585 5.834681 10.038854 1.555997 12 C 3.569771 2.425880 3.601389 10.417805 1.547634 13 C 4.644312 3.297045 4.152892 11.783486 1.531778 14 C 2.988670 5.398570 6.898120 10.051467 2.545149 15 C 1.294749 4.942933 6.468696 8.866097 2.533102 16 C 5.509376 4.078715 4.235927 12.894630 2.562437 17 C 5.449872 3.632749 4.539856 12.152325 2.550115 18 C 1.380113 6.082287 7.829521 6.863217 4.398394 19 C 6.835771 4.971769 4.698915 14.187450 3.855052 20 C 6.786995 4.601452 4.976313 13.505043 3.841220 21 C 6.082157 2.198692 1.321003 12.465555 3.526725 22 C 2.314747 6.482517 7.927562 7.765675 4.756225 23 C 7.360144 5.165632 5.030563 14.438597 4.321718 24 C 2.458449 6.848649 8.758787 5.388414 5.515466 25 C 6.518703 1.322225 1.354963 12.060140 4.072523 26 C 3.738028 8.048910 9.870740 4.831503 6.806504 27 C 2.836377 6.658955 8.752508 4.834542 5.568431 28 C 4.875074 8.933319 10.844023 3.508624 7.908353 29 C 4.220650 7.700048 9.833853 3.510802 6.867612 30 C 5.067736 8.777227 10.827060 2.596134 7.934670 31 C 6.472091 9.932718 12.007801 1.157675 9.263661 32 H 3.327948 4.937271 5.916314 10.937768 2.141638 33 H 3.006857 2.718383 4.206236 9.438058 2.157383 34 H 3.968780 3.301610 3.915499 11.020856 2.200229 35 H 2.738795 5.326828 7.091069 9.249818 2.805836 36 H 4.026970 5.484564 6.791600 11.007368 2.764860 37 H 3.217817 6.406402 7.851377 10.085443 3.493748 38 H 3.786504 2.055905 4.156780 9.704291 1.936180 39 H 5.210824 3.594015 4.926232 11.438430 2.719753 40 H 7.578240 5.772062 5.174907 15.036622 4.716179 41 H 7.525480 5.220668 5.626745 13.909464 4.717079 42 H 6.379049 3.225955 2.153002 13.021766 3.915766 43 H 3.357013 7.311798 8.652279 7.729786 5.766776 44 H 7.255082 2.101720 2.149503 12.309378 4.911042 45 H 4.091185 8.448498 10.111683 5.636386 7.096111 46 H 2.459711 5.889114 8.046472 5.656262 4.778717 47 H 5.841221 9.893363 11.741411 3.485127 8.892288 48 H 4.856235 7.842376 10.040263 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862195 4.489374 17 C 3.541658 3.664613 1.395375 3.579299 4.885262 18 C 3.669506 4.401291 5.874583 4.267439 2.215918 19 C 4.442845 4.372986 2.449217 4.875423 5.823866 20 C 4.716280 4.820085 2.436296 4.643591 6.140055 21 C 4.798662 2.529243 3.432127 6.006221 5.384726 22 C 3.914214 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077906 2.789943 5.175279 6.508503 24 C 4.935917 5.541425 7.011358 5.306240 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175297 26 C 6.157353 6.691140 8.309984 6.564083 4.720331 27 C 5.214328 5.781986 7.010291 5.352231 4.120679 28 C 7.350063 7.825150 9.412478 7.635538 5.970015 29 C 6.577107 7.061067 8.283005 6.617968 5.506419 30 C 7.530211 7.986244 9.400735 7.658888 6.298235 31 C 8.913863 9.322455 10.708513 8.970379 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633799 34 H 2.720569 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240185 2.699537 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442234 2.695897 3.756334 3.746039 39 H 3.721826 3.918865 2.131424 3.557607 4.902522 40 H 5.163578 5.044021 3.425809 5.672597 6.474500 41 H 5.596006 5.740927 3.423491 5.335049 6.995180 42 H 4.941358 2.862581 3.749767 6.234468 5.516272 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458219 4.454669 4.800696 7.240617 7.035141 45 H 6.334903 6.869266 8.579231 6.860171 4.840885 46 H 4.563470 5.166538 6.154557 4.605430 3.714912 47 H 8.289813 8.737301 10.402400 8.606093 6.867350 48 H 7.047254 7.494787 8.532627 6.957079 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394977 4.195771 6.844017 4.125535 4.816357 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743037 1.474997 9.247837 9.114464 25 C 4.527840 4.169419 7.365609 5.127899 4.803186 26 C 9.115104 9.104216 2.508728 10.477578 10.471186 27 C 8.082060 7.508628 2.482250 9.381054 8.882709 28 C 10.308598 10.096283 3.779179 11.663061 11.475352 29 C 9.404229 8.678855 3.761690 10.685207 10.040847 30 C 10.438475 9.906801 4.267106 11.757770 11.281192 31 C 11.791808 11.131909 5.705548 13.095932 12.495375 32 H 2.764045 3.830455 4.316203 3.979249 4.793520 33 H 4.121998 4.472102 3.631367 5.449171 5.724150 34 H 2.942714 4.213792 4.647515 4.232424 5.214410 35 H 4.574244 3.785102 4.058065 5.594654 4.950635 36 H 3.412984 2.945404 5.332021 4.188506 3.798598 37 H 4.592681 4.580769 4.295310 5.549309 5.534437 38 H 3.968441 2.870966 4.904325 5.021763 4.184541 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325110 4.699126 7.065756 3.990001 5.210872 43 H 7.553108 8.277426 2.212198 8.898656 9.537211 44 H 5.402692 4.690327 8.109736 5.874963 5.208094 45 H 9.240995 9.497505 2.735850 10.605854 10.838471 46 H 7.309114 6.540178 2.667728 8.563905 7.903992 47 H 11.246868 11.131128 4.656919 12.609899 12.508631 48 H 9.742285 8.761509 4.632128 10.968201 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814925 0.000000 23 C 4.762552 8.816467 0.000000 24 C 7.899837 2.538232 9.763687 0.000000 25 C 2.088677 7.687368 5.226500 8.133895 0.000000 26 C 8.985674 3.027859 11.067650 1.400670 9.300673 27 C 8.054649 3.765417 9.706148 1.400365 7.938778 28 C 10.055003 4.409331 12.168892 2.421337 10.166359 29 C 9.230059 4.947540 10.940316 2.420662 8.932974 30 C 10.165349 5.206675 12.111587 2.792281 9.999234 31 C 11.424078 6.621081 13.388476 4.230741 11.113282 32 H 4.774789 4.233518 4.826066 5.696569 5.926728 33 H 3.249325 3.802999 6.104449 4.653467 3.886818 34 H 2.645640 4.415166 5.193470 5.933273 4.133565 35 H 6.317834 4.859051 5.719944 4.845700 6.504872 36 H 5.992178 5.799846 4.319988 6.366728 6.458010 37 H 6.879286 4.684983 5.937878 5.333983 7.534754 38 H 3.772078 5.613350 5.072848 5.600866 3.255332 39 H 4.693307 7.213742 3.374146 7.351670 4.260217 40 H 4.572989 8.508072 2.162195 9.974880 5.821323 41 H 5.656985 9.384786 2.140186 9.782839 5.324189 42 H 1.081181 6.834386 4.883700 8.236843 3.149607 43 H 7.532316 1.079745 9.785384 2.942397 8.471183 44 H 3.132568 8.540003 5.760986 8.749205 1.080316 45 H 9.138081 2.733505 11.313525 2.160888 9.675562 46 H 7.405610 4.024597 8.792397 2.144887 7.173959 47 H 10.932626 5.075903 13.164973 3.406416 11.105763 48 H 9.555030 5.889517 11.091888 3.405840 9.031049 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808264 6.144733 8.076391 7.523518 8.388892 33 H 5.760525 4.917486 6.853072 6.159312 7.024214 34 H 6.967821 6.392514 8.195923 7.711689 8.523425 35 H 6.165449 4.640005 7.103113 5.822119 6.956037 36 H 7.644292 6.331734 8.697809 7.564935 8.663204 37 H 6.465397 5.532844 7.557305 6.772881 7.691350 38 H 6.941301 5.232801 7.797619 6.318454 7.526719 39 H 8.742539 6.938323 9.626658 8.016566 9.304290 40 H 11.146376 10.215083 12.380326 11.546066 12.563439 41 H 11.163748 9.421692 12.094711 10.501224 11.793721 42 H 9.252956 8.554414 10.402801 9.785267 10.644394 43 H 2.922136 4.302871 4.253103 5.302102 5.281338 44 H 9.922092 8.409889 10.686318 9.294055 10.398775 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348086 3.339766 0.000000 34 H 9.900868 2.572271 1.783362 0.000000 35 H 8.204481 3.061781 4.242454 4.689392 0.000000 36 H 9.946368 2.508470 4.738243 4.531343 1.778360 37 H 9.003859 2.491294 4.902254 4.834512 1.775070 38 H 8.704709 4.038027 2.551192 3.500765 3.436631 39 H 10.460691 4.280405 4.511957 4.671558 3.440657 40 H 13.928094 4.518465 6.127563 4.698528 6.484039 41 H 12.944109 5.765787 6.580099 6.222927 5.499932 42 H 11.950331 4.682621 3.642104 2.538436 6.704346 43 H 6.624271 5.171126 4.619711 5.177138 5.921569 44 H 11.423824 6.866484 4.775616 5.185165 7.119678 45 H 4.588546 6.831634 5.976313 6.978628 6.622340 46 H 4.604824 5.577362 4.406138 5.887861 3.796902 47 H 2.671638 8.955066 7.753260 9.039964 8.118711 48 H 2.672689 8.057869 6.640647 8.249659 6.050678 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792832 0.000000 39 H 3.058457 4.609624 2.411440 0.000000 40 H 5.016281 6.225304 5.995518 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295408 42 H 6.217114 6.996840 4.581957 5.353549 4.200171 43 H 6.845621 5.663564 6.590819 8.268686 9.346251 44 H 7.142183 8.295279 3.774003 4.624582 6.596613 45 H 7.947819 6.665745 7.467751 9.247817 11.186733 46 H 5.509361 4.938253 4.305993 5.913613 9.449615 47 H 9.680483 8.464450 8.834265 10.687376 13.290129 48 H 7.817135 7.195404 6.406406 7.993929 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426377 7.483045 0.000000 44 H 5.531120 4.165460 9.326994 0.000000 45 H 11.601974 9.282914 2.275943 10.376291 0.000000 46 H 8.397913 7.972779 4.767866 7.614307 4.292868 47 H 13.148664 11.233734 4.712729 11.635773 2.464321 48 H 10.445790 10.201587 6.321615 9.276785 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187109201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3361 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000145 -0.000002988 -0.000001667 2 9 -0.000000017 -0.000002302 -0.000001003 3 9 0.000000038 0.000001168 -0.000001165 4 8 -0.000000018 0.000001312 0.000000479 5 7 -0.000000118 -0.000000928 0.000002606 6 7 0.000000279 -0.000000168 -0.000001179 7 7 -0.000000267 0.000000266 0.000003408 8 7 -0.000000283 -0.000001171 0.000004208 9 7 0.000000034 0.000002674 0.000001217 10 6 -0.000000071 -0.000000019 -0.000000165 11 6 0.000000037 -0.000000406 -0.000001758 12 6 -0.000000123 -0.000001305 0.000001082 13 6 -0.000000044 0.000000282 -0.000000400 14 6 0.000000188 0.000001037 -0.000002761 15 6 -0.000000178 -0.000001094 -0.000001376 16 6 0.000000117 -0.000000831 -0.000000976 17 6 0.000000141 0.000001821 -0.000000064 18 6 0.000000216 -0.000001070 -0.000000751 19 6 0.000000114 -0.000000605 -0.000001020 20 6 0.000000112 0.000002147 -0.000000522 21 6 -0.000000246 -0.000002072 0.000002826 22 6 -0.000000016 -0.000002603 -0.000001339 23 6 0.000000047 0.000000886 -0.000000864 24 6 -0.000000055 -0.000000294 -0.000000532 25 6 -0.000000231 0.000000119 0.000004029 26 6 -0.000000129 -0.000001118 -0.000000554 27 6 0.000000038 0.000001220 0.000000203 28 6 0.000000102 -0.000000346 -0.000000127 29 6 -0.000000092 0.000002042 0.000000460 30 6 -0.000000039 0.000001219 0.000000451 31 6 -0.000000001 0.000001937 0.000000855 32 1 0.000000156 -0.000001349 -0.000002243 33 1 -0.000000110 -0.000001337 0.000001444 34 1 -0.000000048 -0.000002430 0.000000534 35 1 0.000000183 0.000001918 -0.000002316 36 1 0.000000227 0.000001449 -0.000002985 37 1 0.000000272 0.000000635 -0.000003915 38 1 -0.000000056 0.000001459 0.000001511 39 1 0.000000017 0.000002754 0.000000069 40 1 0.000000045 -0.000001559 -0.000001420 41 1 0.000000064 0.000003293 -0.000000386 42 1 -0.000000160 -0.000002988 0.000002341 43 1 -0.000000037 -0.000003555 -0.000001216 44 1 -0.000000310 0.000001026 0.000005134 45 1 0.000000036 -0.000002280 -0.000001006 46 1 0.000000025 0.000001877 0.000000125 47 1 0.000000009 -0.000000950 -0.000000196 48 1 0.000000008 0.000003226 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005134 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000052 Search for a local minimum. Step number 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= 1.05D-11 DEPred=-1.04D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.86446052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45973 0.54027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 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D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.731086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571590 2.611209 2 9 0 -3.549523 -0.897128 1.751076 3 9 0 -6.947295 -0.978514 -1.464772 4 8 0 -0.786411 0.288434 -1.238368 5 7 0 -2.180516 2.002254 0.773488 6 7 0 1.563254 -1.046940 0.241364 7 7 0 -1.974236 2.736711 -0.338699 8 7 0 -3.798856 3.473459 0.762278 9 7 0 8.678220 0.816140 -1.719454 10 6 0 -1.504053 -0.188477 -0.127712 11 6 0 -0.870763 -1.550163 0.279574 12 6 0 -1.369830 0.828196 1.031396 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778388 -2.495466 -0.920804 15 6 0 0.492169 -1.365281 0.895437 16 6 0 -3.933658 -0.749683 0.462335 17 6 0 -3.426576 -0.254422 -1.801822 18 6 0 2.659910 -0.941229 1.072558 19 6 0 -5.271458 -0.949373 0.170837 20 6 0 -4.760809 -0.446783 -2.148056 21 6 0 -3.278464 2.444674 1.407138 22 6 0 2.403257 -1.186826 2.393776 23 6 0 -5.659420 -0.790772 -1.151147 24 6 0 3.963367 -0.574837 0.487432 25 6 0 -2.968120 3.607888 -0.299670 26 6 0 5.148911 -0.668119 1.227472 27 6 0 4.018640 -0.123146 -0.836933 28 6 0 6.363534 -0.309303 0.665089 29 6 0 5.229487 0.236606 -1.409435 30 6 0 6.405818 0.145871 -0.657927 31 6 0 7.664666 0.517239 -1.246615 32 1 0 -1.528612 -1.982820 1.041196 33 1 0 -0.322138 1.130782 1.103925 34 1 0 -1.694217 0.405372 1.982309 35 1 0 -0.109019 -2.071964 -1.670135 36 1 0 -1.764323 -2.646630 -1.366338 37 1 0 -0.385598 -3.463925 -0.603917 38 1 0 -1.010271 1.228970 -1.350747 39 1 0 -2.700462 0.008094 -2.562259 40 1 0 -5.980415 -1.215598 0.944462 41 1 0 -5.107679 -0.334439 -3.168010 42 1 0 -3.645425 1.993846 2.318755 43 1 0 3.080919 -1.154966 3.233781 44 1 0 -3.090130 4.364767 -1.060808 45 1 0 5.128706 -1.036373 2.247660 46 1 0 3.098645 -0.057598 -1.406046 47 1 0 7.280433 -0.384418 1.238748 48 1 0 5.271322 0.588693 -2.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970448 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333119 8.680152 3.081193 4.857628 7 N 5.886850 4.478110 6.308903 2.866076 1.348681 8 N 7.036565 4.487974 5.890032 4.818899 2.187143 9 N 9.348777 12.825660 15.730301 9.491531 11.204186 10 C 3.804041 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125304 6.347737 2.385729 3.818254 12 C 3.567243 2.871540 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955741 4.168071 6.375928 2.801965 5.006602 15 C 1.746457 4.157711 7.814462 2.987083 4.300977 16 C 5.213296 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753660 3.643827 18 C 2.536445 6.246549 9.936691 4.327768 5.673028 19 C 6.521844 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107708 2.351667 4.142936 4.603381 21 C 5.810723 3.370372 5.781557 4.225920 1.342661 22 C 1.716613 5.994379 10.117540 5.053993 5.814339 23 C 7.468288 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091285 5.126793 6.668622 25 C 7.005985 4.983849 6.182749 4.081639 2.085677 26 C 4.704224 8.717187 12.396077 6.497954 7.813929 27 C 4.970673 8.035790 11.017148 4.839324 6.748356 28 C 6.078994 9.989675 13.496753 7.423082 8.851883 29 C 6.288892 9.399212 12.237385 6.018552 7.924065 30 C 6.759239 10.295627 13.424637 7.217021 8.900575 31 C 8.193568 11.693785 14.689938 8.454178 10.159414 32 H 2.793052 2.401404 6.053977 3.302403 4.046907 33 H 3.272989 3.866166 7.412156 2.532081 2.078995 34 H 3.201764 2.278625 6.433688 3.348216 2.061011 35 H 4.394178 4.992193 6.928191 2.493343 5.182821 36 H 4.823986 3.995744 5.445687 3.096335 5.134607 37 H 3.898091 4.705832 7.069244 3.826667 5.915918 38 H 5.159408 4.537554 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920998 40 H 6.937537 2.580948 2.606813 5.831341 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437262 42 H 5.662985 2.947742 5.835438 4.871911 2.129291 43 H 2.453563 6.799092 11.075767 6.086030 6.610883 44 H 7.964202 5.983750 6.602390 4.685631 3.126261 45 H 4.431680 8.693540 12.633895 6.992575 8.051780 46 H 4.896168 7.407454 10.088234 3.904038 6.071483 47 H 6.783163 10.854183 14.494490 8.465389 9.768430 48 H 7.114332 9.875750 12.356791 6.181908 8.235077 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611742 10.911915 12.996067 0.000000 10 C 3.206486 2.970238 4.412252 10.354786 0.000000 11 C 2.485787 4.469586 5.834681 10.038854 1.555997 12 C 3.569771 2.425880 3.601389 10.417803 1.547634 13 C 4.644312 3.297048 4.152891 11.783485 1.531778 14 C 2.988670 5.398571 6.898119 10.051468 2.545149 15 C 1.294749 4.942933 6.468696 8.866097 2.533102 16 C 5.509377 4.078717 4.235925 12.894630 2.562437 17 C 5.449871 3.632753 4.539856 12.152324 2.550115 18 C 1.380113 6.082285 7.829520 6.863216 4.398394 19 C 6.835772 4.971771 4.698914 14.187450 3.855052 20 C 6.786994 4.601456 4.976313 13.505042 3.841220 21 C 6.082157 2.198692 1.321003 12.465553 3.526724 22 C 2.314747 6.482516 7.927562 7.765674 4.756225 23 C 7.360144 5.165636 5.030562 14.438596 4.321718 24 C 2.458449 6.848647 8.758786 5.388414 5.515465 25 C 6.518703 1.322225 1.354964 12.060136 4.072523 26 C 3.738027 8.048911 9.870744 4.831503 6.806505 27 C 2.836377 6.658947 8.752501 4.834542 5.568429 28 C 4.875073 8.933319 10.844026 3.508624 7.908354 29 C 4.220650 7.700040 9.833846 3.510802 6.867610 30 C 5.067736 8.777224 10.827058 2.596134 7.934669 31 C 6.472091 9.932714 12.007798 1.157675 9.263660 32 H 3.327948 4.937273 5.916315 10.937769 2.141638 33 H 3.006857 2.718382 4.206236 9.438057 2.157383 34 H 3.968781 3.301610 3.915499 11.020855 2.200229 35 H 2.738795 5.326829 7.091067 9.249819 2.805835 36 H 4.026970 5.484566 6.791599 11.007369 2.764860 37 H 3.217817 6.406403 7.851376 10.085444 3.493748 38 H 3.786504 2.055907 4.156779 9.704289 1.936180 39 H 5.210822 3.594019 4.926233 11.438429 2.719753 40 H 7.578241 5.772064 5.174905 15.036622 4.716180 41 H 7.525479 5.220673 5.626745 13.909463 4.717079 42 H 6.379049 3.225955 2.153002 13.021765 3.915764 43 H 3.357013 7.311796 8.652280 7.729786 5.766776 44 H 7.255081 2.101720 2.149503 12.309372 4.911042 45 H 4.091184 8.448503 10.111692 5.636386 7.096113 46 H 2.459712 5.889102 8.046460 5.656262 4.778714 47 H 5.841220 9.893366 11.741418 3.485127 8.892290 48 H 4.856236 7.842364 10.040252 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171040 3.063780 1.393136 3.862196 4.489375 17 C 3.541657 3.664614 1.395375 3.579298 4.885262 18 C 3.669506 4.401291 5.874583 4.267439 2.215918 19 C 4.442846 4.372987 2.449217 4.875424 5.823866 20 C 4.716279 4.820086 2.436296 4.643590 6.140055 21 C 4.798661 2.529243 3.432126 6.006220 5.384726 22 C 3.914214 4.489162 6.154688 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175279 6.508503 24 C 4.935917 5.541424 7.011358 5.306240 3.583362 25 C 5.598206 3.471736 4.012755 6.513959 6.175297 26 C 6.157353 6.691142 8.309985 6.564081 4.720331 27 C 5.214329 5.781981 7.010289 5.352234 4.120679 28 C 7.350062 7.825152 9.412479 7.635536 5.970015 29 C 6.577108 7.061063 8.283004 6.617970 5.506419 30 C 7.530211 7.986243 9.400735 7.658888 6.298235 31 C 8.913864 9.322454 10.708513 8.970379 7.718613 32 H 1.095456 2.815515 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720570 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756333 3.746039 39 H 3.721824 3.918866 2.131424 3.557605 4.902521 40 H 5.163579 5.044022 3.425809 5.672598 6.474501 41 H 5.596005 5.740927 3.423491 5.335048 6.995180 42 H 4.941356 2.862580 3.749763 6.234466 5.516272 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458220 4.454669 4.800698 7.240618 7.035141 45 H 6.334902 6.869271 8.579232 6.860166 4.840884 46 H 4.563472 5.166530 6.154554 4.605436 3.714913 47 H 8.289812 8.737304 10.402401 8.606090 6.867349 48 H 7.047255 7.494781 8.532625 6.957083 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394974 4.195769 6.844017 4.125532 4.816355 22 C 6.639130 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527841 4.169422 7.365608 5.127901 4.803189 26 C 9.115105 9.104216 2.508728 10.477579 10.471186 27 C 8.082059 7.508627 2.482250 9.381053 8.882708 28 C 10.308599 10.096282 3.779179 11.663062 11.475352 29 C 9.404228 8.678853 3.761690 10.685206 10.040846 30 C 10.438475 9.906801 4.267106 11.757771 11.281191 31 C 11.791808 11.131908 5.705548 13.095932 12.495374 32 H 2.764046 3.830454 4.316203 3.979250 4.793520 33 H 4.121998 4.472102 3.631366 5.449171 5.724151 34 H 2.942715 4.213792 4.647516 4.232424 5.214410 35 H 4.574245 3.785100 4.058065 5.594655 4.950633 36 H 3.412985 2.945402 5.332020 4.188506 3.798597 37 H 4.592682 4.580768 4.295309 5.549310 5.534436 38 H 3.968441 2.870967 4.904324 5.021764 4.184541 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325105 4.699123 7.065757 3.989996 5.210869 43 H 7.553109 8.277425 2.212197 8.898656 9.537211 44 H 5.402694 4.690331 8.109735 5.874965 5.208099 45 H 9.240997 9.497505 2.735850 10.605855 10.838471 46 H 7.309112 6.540175 2.667728 8.563904 7.903990 47 H 11.246870 11.131128 4.656919 12.609900 12.508631 48 H 9.742283 8.761507 4.632127 10.968200 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762550 8.816467 0.000000 24 C 7.899837 2.538232 9.763687 0.000000 25 C 2.088677 7.687368 5.226502 8.133893 0.000000 26 C 8.985678 3.027860 11.067650 1.400670 9.300676 27 C 8.054644 3.765416 9.706147 1.400365 7.938770 28 C 10.055007 4.409331 12.168892 2.421337 10.166361 29 C 9.230053 4.947539 10.940315 2.420662 8.932965 30 C 10.165349 5.206675 12.111586 2.792281 9.999231 31 C 11.424076 6.621081 13.388476 4.230740 11.113278 32 H 4.774788 4.233518 4.826066 5.696569 5.926729 33 H 3.249326 3.802999 6.104449 4.653466 3.886818 34 H 2.645641 4.415167 5.193471 5.933273 4.133565 35 H 6.317833 4.859051 5.719943 4.845700 6.504871 36 H 5.992176 5.799846 4.319988 6.366728 6.458011 37 H 6.879285 4.684982 5.937878 5.333983 7.534754 38 H 3.772078 5.613350 5.072848 5.600865 3.255332 39 H 4.693306 7.213741 3.374146 7.351669 4.260219 40 H 4.572986 8.508073 2.162195 9.974881 5.821323 41 H 5.656984 9.384785 2.140186 9.782838 5.324193 42 H 1.081181 6.834388 4.883696 8.236843 3.149607 43 H 7.532316 1.079745 9.785384 2.942397 8.471182 44 H 3.132568 8.540002 5.760989 8.749203 1.080316 45 H 9.138090 2.733507 11.313526 2.160887 9.675569 46 H 7.405599 4.024596 8.792396 2.144887 7.173946 47 H 10.932632 5.075903 13.164973 3.406416 11.105768 48 H 9.555021 5.889516 11.091886 3.405840 9.031036 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144734 8.076391 7.523519 8.388892 33 H 5.760528 4.917480 6.853074 6.159307 7.024212 34 H 6.967823 6.392511 8.195925 7.711685 8.523424 35 H 6.165447 4.640009 7.103111 5.822122 6.956037 36 H 7.644289 6.331737 8.697808 7.564938 8.663204 37 H 6.465393 5.532848 7.557302 6.772885 7.691351 38 H 6.941302 5.232796 7.797620 6.318449 7.526717 39 H 8.742538 6.938321 9.626658 8.016564 9.304289 40 H 11.146378 10.215083 12.380328 11.546066 12.563440 41 H 11.163747 9.421691 12.094710 10.501223 11.793720 42 H 9.252962 8.554409 10.402806 9.785262 10.644394 43 H 2.922137 4.302870 4.253104 5.302101 5.281337 44 H 9.922094 8.409880 10.686319 9.294045 10.398770 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348084 3.339766 0.000000 34 H 9.900867 2.572272 1.783362 0.000000 35 H 8.204482 3.061781 4.242454 4.689392 0.000000 36 H 9.946368 2.508470 4.738243 4.531343 1.778360 37 H 9.003860 2.491294 4.902254 4.834513 1.775070 38 H 8.704708 4.038027 2.551193 3.500766 3.436630 39 H 10.460690 4.280403 4.511958 4.671559 3.440654 40 H 13.928094 4.518467 6.127564 4.698528 6.484040 41 H 12.944108 5.765786 6.580100 6.222928 5.499929 42 H 11.950331 4.682620 3.642105 2.538436 6.704343 43 H 6.624270 5.171126 4.619710 5.177138 5.921569 44 H 11.423819 6.866485 4.775616 5.185165 7.119677 45 H 4.588546 6.831632 5.976319 6.978634 6.622336 46 H 4.604824 5.577363 4.406128 5.887854 3.796910 47 H 2.671638 8.955065 7.753264 9.039967 8.118708 48 H 2.672688 8.057870 6.640639 8.249653 6.050683 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058454 4.609622 2.411441 0.000000 40 H 5.016282 6.225306 5.995518 4.955059 0.000000 41 H 4.446379 6.218224 4.747151 2.505785 4.295408 42 H 6.217111 6.996838 4.581956 5.353547 4.200165 43 H 6.845621 5.663564 6.590818 8.268685 9.346253 44 H 7.142185 8.295280 3.774004 4.624587 6.596615 45 H 7.947815 6.665737 7.467754 9.247816 11.186735 46 H 5.509367 4.938262 4.305985 5.913610 9.449614 47 H 9.680480 8.464444 8.834267 10.687375 13.290131 48 H 7.817140 7.195411 6.406399 7.993926 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137074 0.000000 43 H 10.426377 7.483047 0.000000 44 H 5.531125 4.165461 9.326992 0.000000 45 H 11.601973 9.282923 2.275947 10.376297 0.000000 46 H 8.397912 7.972770 4.767864 7.614292 4.292868 47 H 13.148663 11.233741 4.712730 11.635777 2.464321 48 H 10.445788 10.201579 6.321614 9.276770 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187039997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 725. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000002986 -0.000001708 2 9 0.000000005 -0.000002330 -0.000001043 3 9 -0.000000002 0.000001161 -0.000001179 4 8 0.000000006 0.000001432 0.000000465 5 7 -0.000000269 -0.000000986 0.000002434 6 7 0.000000342 -0.000000129 -0.000001231 7 7 -0.000000210 0.000000137 0.000003371 8 7 -0.000000391 -0.000001218 0.000004174 9 7 0.000000053 0.000002628 0.000001197 10 6 -0.000000151 0.000000003 -0.000000128 11 6 0.000000010 -0.000000384 -0.000001766 12 6 -0.000000121 -0.000001285 0.000001066 13 6 -0.000000126 0.000000282 -0.000000391 14 6 0.000000162 0.000000995 -0.000002784 15 6 -0.000000252 -0.000001127 -0.000001257 16 6 0.000000193 -0.000000789 -0.000001008 17 6 0.000000199 0.000001824 0.000000001 18 6 0.000000257 -0.000001078 -0.000000634 19 6 0.000000144 -0.000000623 -0.000000986 20 6 0.000000120 0.000002162 -0.000000563 21 6 -0.000000041 -0.000002015 0.000002931 22 6 -0.000000023 -0.000002603 -0.000001378 23 6 0.000000051 0.000000884 -0.000000843 24 6 -0.000000086 -0.000000293 -0.000000556 25 6 -0.000000167 0.000000136 0.000004142 26 6 -0.000000110 -0.000001063 -0.000000555 27 6 0.000000069 0.000001198 0.000000162 28 6 0.000000070 -0.000000284 -0.000000142 29 6 -0.000000032 0.000001970 0.000000500 30 6 0.000000024 0.000001233 0.000000380 31 6 -0.000000149 0.000001959 0.000000939 32 1 0.000000157 -0.000001344 -0.000002226 33 1 -0.000000119 -0.000001333 0.000001436 34 1 -0.000000046 -0.000002435 0.000000522 35 1 0.000000191 0.000001920 -0.000002310 36 1 0.000000242 0.000001446 -0.000002982 37 1 0.000000272 0.000000631 -0.000003913 38 1 -0.000000046 0.000001454 0.000001517 39 1 -0.000000003 0.000002767 0.000000071 40 1 0.000000042 -0.000001571 -0.000001416 41 1 0.000000049 0.000003303 -0.000000401 42 1 -0.000000184 -0.000002955 0.000002338 43 1 -0.000000044 -0.000003562 -0.000001235 44 1 -0.000000327 0.000001012 0.000005125 45 1 0.000000035 -0.000002242 -0.000000976 46 1 0.000000036 0.000001835 0.000000103 47 1 -0.000000007 -0.000000916 -0.000000174 48 1 0.000000003 0.000003176 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005125 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000054 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.73D-11 DEPred=-6.73D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.75150514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63987 0.36013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 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0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 -0.00000 0.00000 0.00000 0.00602 D86 -3.12533 -0.00000 -0.00000 -0.00000 -0.00000 -3.12533 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D89 -2.95278 -0.00000 -0.00000 0.00000 -0.00000 -2.95278 D90 0.18917 -0.00000 -0.00000 -0.00000 -0.00000 0.18917 D91 0.19858 -0.00000 -0.00000 -0.00000 -0.00000 0.19858 D92 -2.94265 -0.00000 -0.00000 -0.00000 -0.00000 -2.94266 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02368 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000008 0.000004 NO Predicted change in Energy=-4.664167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571579 2.611209 2 9 0 -3.549521 -0.897135 1.751074 3 9 0 -6.947293 -0.978521 -1.464775 4 8 0 -0.786411 0.288443 -1.238366 5 7 0 -2.180524 2.002255 0.773492 6 7 0 1.563257 -1.046935 0.241364 7 7 0 -1.974248 2.736713 -0.338696 8 7 0 -3.798869 3.473454 0.762284 9 7 0 8.678228 0.816118 -1.719458 10 6 0 -1.504054 -0.188472 -0.127711 11 6 0 -0.870761 -1.550157 0.279573 12 6 0 -1.369834 0.828200 1.031398 13 6 0 -2.977507 -0.400396 -0.488773 14 6 0 -0.778384 -2.495458 -0.920807 15 6 0 0.492171 -1.365274 0.895437 16 6 0 -3.933657 -0.749687 0.462333 17 6 0 -3.426576 -0.254417 -1.801822 18 6 0 2.659912 -0.941224 1.072558 19 6 0 -5.271456 -0.949380 0.170835 20 6 0 -4.760808 -0.446781 -2.148057 21 6 0 -3.278472 2.444672 1.407143 22 6 0 2.403258 -1.186817 2.393777 23 6 0 -5.659418 -0.790776 -1.151149 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968135 3.607886 -0.299665 26 6 0 5.148913 -0.668115 1.227474 27 6 0 4.018645 -0.123154 -0.836936 28 6 0 6.363537 -0.309304 0.665091 29 6 0 5.229493 0.236593 -1.409439 30 6 0 6.405823 0.145860 -0.657928 31 6 0 7.664673 0.517222 -1.246617 32 1 0 -1.528609 -1.982817 1.041193 33 1 0 -0.322143 1.130789 1.103928 34 1 0 -1.694220 0.405373 1.982311 35 1 0 -0.109016 -2.071954 -1.670137 36 1 0 -1.764319 -2.646625 -1.366340 37 1 0 -0.385592 -3.463918 -0.603920 38 1 0 -1.010275 1.228977 -1.350745 39 1 0 -2.700463 0.008103 -2.562259 40 1 0 -5.980413 -1.215610 0.944458 41 1 0 -5.107679 -0.334434 -3.168010 42 1 0 -3.645431 1.993842 2.318761 43 1 0 3.080919 -1.154956 3.233782 44 1 0 -3.090149 4.364765 -1.060802 45 1 0 5.128706 -1.036363 2.247664 46 1 0 3.098652 -0.057608 -1.406051 47 1 0 7.280436 -0.384418 1.238752 48 1 0 5.271330 0.588673 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970445 3.352055 6.051194 2.988021 0.000000 6 N 2.561594 5.333119 8.680153 3.081197 4.857634 7 N 5.886847 4.478110 6.308898 2.866075 1.348681 8 N 7.036561 4.487976 5.890030 4.818900 2.187143 9 N 9.348777 12.825664 15.730306 9.491538 11.204205 10 C 3.804040 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168067 6.375927 2.801966 5.006602 15 C 1.746457 4.157708 7.814461 2.987083 4.300979 16 C 5.213294 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612654 3.610177 2.753661 3.643824 18 C 2.536445 6.246549 9.936692 4.327770 5.673035 19 C 6.521842 2.337722 2.341901 4.861448 4.316156 20 C 7.363718 4.107707 2.351667 4.142937 4.603378 21 C 5.810718 3.370374 5.781558 4.225921 1.342661 22 C 1.716613 5.994377 10.117540 5.053993 5.814341 23 C 7.468287 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625234 11.091287 5.126797 6.668632 25 C 7.005982 4.983849 6.182743 4.081640 2.085677 26 C 4.704224 8.717187 12.396078 6.497957 7.813937 27 C 4.970673 8.035793 11.017152 4.839331 6.748373 28 C 6.078994 9.989676 13.496755 7.423087 8.851894 29 C 6.288892 9.399216 12.237389 6.018560 7.924084 30 C 6.759239 10.295630 13.424640 7.217027 8.900591 31 C 8.193568 11.693789 14.689943 8.454185 10.159432 32 H 2.793053 2.401399 6.053976 3.302403 4.046906 33 H 3.272986 3.866166 7.412155 2.532081 2.078995 34 H 3.201760 2.278626 6.433688 3.348215 2.061010 35 H 4.394179 4.992190 6.928190 2.493344 5.182822 36 H 4.823987 3.995739 5.445685 3.096336 5.134607 37 H 3.898094 4.705828 7.069243 3.826668 5.915918 38 H 5.159406 4.537554 6.335159 0.973319 2.545549 39 H 6.413112 4.488339 4.495939 2.344115 3.920995 40 H 6.937534 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773349 5.437259 42 H 5.662980 2.947747 5.835442 4.871912 2.129291 43 H 2.453563 6.799090 11.075767 6.086029 6.610884 44 H 7.964199 5.983749 6.602383 4.685631 3.126261 45 H 4.431680 8.693539 12.633896 6.992577 8.051784 46 H 4.896168 7.407458 10.088238 3.904047 6.071502 47 H 6.783163 10.854184 14.494492 8.465393 9.768440 48 H 7.114332 9.875756 12.356796 6.181918 8.235099 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911940 12.996093 0.000000 10 C 3.206489 2.970236 4.412252 10.354793 0.000000 11 C 2.485787 4.469585 5.834680 10.038854 1.555997 12 C 3.569777 2.425880 3.601389 10.417817 1.547634 13 C 4.644314 3.297045 4.152890 11.783491 1.531777 14 C 2.988668 5.398570 6.898119 10.051462 2.545149 15 C 1.294750 4.942934 6.468697 8.866097 2.533103 16 C 5.509377 4.078715 4.235925 12.894634 2.562437 17 C 5.449874 3.632747 4.539853 12.152330 2.550115 18 C 1.380113 6.082293 7.829527 6.863216 4.398397 19 C 6.835772 4.971768 4.698913 14.187455 3.855052 20 C 6.786996 4.601450 4.976310 13.505048 3.841220 21 C 6.082163 2.198692 1.321003 12.465573 3.526724 22 C 2.314746 6.482519 7.927564 7.765674 4.756226 23 C 7.360146 5.165631 5.030560 14.438601 4.321718 24 C 2.458449 6.848660 8.758798 5.388414 5.515469 25 C 6.518710 1.322225 1.354964 12.060164 4.072522 26 C 3.738027 8.048923 9.870754 4.831503 6.806508 27 C 2.836377 6.658967 8.752520 4.834542 5.568435 28 C 4.875073 8.933335 10.844040 3.508624 7.908358 29 C 4.220650 7.700063 9.833869 3.510802 6.867617 30 C 5.067735 8.777244 10.827078 2.596134 7.934675 31 C 6.472091 9.932737 12.007822 1.157675 9.263667 32 H 3.327948 4.937271 5.916313 10.937768 2.141638 33 H 3.006864 2.718383 4.206236 9.438072 2.157383 34 H 3.968785 3.301610 3.915499 11.020866 2.200229 35 H 2.738794 5.326829 7.091068 9.249814 2.805836 36 H 4.026968 5.484564 6.791598 11.007364 2.764861 37 H 3.217813 6.406402 7.851376 10.085434 3.493748 38 H 3.786509 2.055907 4.156780 9.704303 1.936180 39 H 5.210826 3.594013 4.926229 11.438436 2.719753 40 H 7.578241 5.772062 5.174906 15.036626 4.716179 41 H 7.525482 5.220666 5.626741 13.909469 4.717079 42 H 6.379054 3.225955 2.153001 13.021782 3.915765 43 H 3.357013 7.311798 8.652281 7.729786 5.766776 44 H 7.255089 2.101720 2.149503 12.309404 4.911041 45 H 4.091184 8.448510 10.111696 5.636386 7.096114 46 H 2.459712 5.889124 8.046482 5.656262 4.778722 47 H 5.841220 9.893380 11.741430 3.485127 8.892293 48 H 4.856235 7.842392 10.040279 3.488462 7.199245 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858198 2.488045 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489374 17 C 3.541658 3.664613 1.395375 3.579299 4.885262 18 C 3.669507 4.401296 5.874585 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875421 5.823865 20 C 4.716280 4.820085 2.436296 4.643590 6.140055 21 C 4.798661 2.529242 3.432126 6.006220 5.384727 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055181 5.077906 2.789943 5.175277 6.508503 24 C 4.935918 5.541432 7.011361 5.306237 3.583362 25 C 5.598206 3.471736 4.012752 6.513957 6.175298 26 C 6.157353 6.691148 8.309987 6.564079 4.720331 27 C 5.214329 5.781993 7.010295 5.352228 4.120679 28 C 7.350063 7.825160 9.412482 7.635534 5.970015 29 C 6.577108 7.061077 8.283009 6.617964 5.506419 30 C 7.530211 7.986254 9.400740 7.658884 6.298235 31 C 8.913864 9.322466 10.708518 8.970374 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523914 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756334 3.746040 39 H 3.721826 3.918865 2.131423 3.557608 4.902523 40 H 5.163577 5.044022 3.425809 5.672595 6.474499 41 H 5.596006 5.740927 3.423491 5.335049 6.995181 42 H 4.941357 2.862580 3.749766 6.234467 5.516272 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035143 45 H 6.334902 6.869274 8.579234 6.860166 4.840885 46 H 4.563472 5.166544 6.154560 4.605429 3.714913 47 H 8.289812 8.737311 10.402403 8.606088 6.867349 48 H 7.047255 7.494796 8.532631 6.957076 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766026 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394976 4.195769 6.844022 4.125534 4.816355 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743039 1.474997 9.247839 9.114466 25 C 4.527838 4.169416 7.365616 5.127898 4.803182 26 C 9.115106 9.104218 2.508727 10.477580 10.471188 27 C 8.082063 7.508632 2.482250 9.381057 8.882712 28 C 10.308601 10.096286 3.779179 11.663063 11.475355 29 C 9.404233 8.678859 3.761690 10.685211 10.040851 30 C 10.438479 9.906805 4.267106 11.757774 11.281196 31 C 11.791812 11.131913 5.705548 13.095936 12.495379 32 H 2.764044 3.830455 4.316203 3.979248 4.793521 33 H 4.121998 4.472101 3.631373 5.449171 5.724150 34 H 2.942715 4.213792 4.647519 4.232425 5.214410 35 H 4.574243 3.785101 4.058065 5.594652 4.950633 36 H 3.412982 2.945404 5.332020 4.188503 3.798598 37 H 4.592679 4.580769 4.295307 5.549307 5.534437 38 H 3.968441 2.870965 4.904329 5.021763 4.184540 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870518 3.398951 1.083164 42 H 3.325109 4.699125 7.065761 3.990000 5.210871 43 H 7.553108 8.277425 2.212197 8.898655 9.537211 44 H 5.402691 4.690323 8.109744 5.874961 5.208090 45 H 9.240996 9.497507 2.735849 10.605855 10.838472 46 H 7.309117 6.540181 2.667728 8.563908 7.903995 47 H 11.246871 11.131132 4.656919 12.609901 12.508634 48 H 9.742289 8.761514 4.632127 10.968205 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762550 8.816467 0.000000 24 C 7.899847 2.538232 9.763689 0.000000 25 C 2.088677 7.687370 5.226497 8.133907 0.000000 26 C 8.985685 3.027860 11.067652 1.400670 9.300688 27 C 8.054660 3.765416 9.706151 1.400365 7.938792 28 C 10.055018 4.409331 12.168895 2.421337 10.166378 29 C 9.230072 4.947540 10.940320 2.420662 8.932991 30 C 10.165365 5.206675 12.111590 2.792281 9.999253 31 C 11.424095 6.621081 13.388480 4.230741 11.113304 32 H 4.774787 4.233518 4.826066 5.696569 5.926727 33 H 3.249325 3.803001 6.104449 4.653476 3.886818 34 H 2.645640 4.415167 5.193471 5.933279 4.133565 35 H 6.317833 4.859051 5.719942 4.845698 6.504871 36 H 5.992176 5.799846 4.319986 6.366725 6.458009 37 H 6.879285 4.684982 5.937877 5.333977 7.534753 38 H 3.772079 5.613351 5.072847 5.600873 3.255333 39 H 4.693305 7.213743 3.374146 7.351673 4.260213 40 H 4.572988 8.508072 2.162195 9.974882 5.821321 41 H 5.656983 9.384786 2.140186 9.782841 5.324185 42 H 1.081181 6.834387 4.883699 8.236851 3.149607 43 H 7.532316 1.079745 9.785384 2.942397 8.471184 44 H 3.132568 8.540006 5.760982 8.749218 1.080316 45 H 9.138092 2.733506 11.313526 2.160888 9.675576 46 H 7.405618 4.024596 8.792400 2.144887 7.173970 47 H 10.932641 5.075903 13.164975 3.406416 11.105783 48 H 9.555043 5.889516 11.091892 3.405840 9.031066 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808263 6.144733 8.076390 7.523518 8.388892 33 H 5.760535 4.917496 6.853084 6.159323 7.024226 34 H 6.967828 6.392520 8.195931 7.711696 8.523433 35 H 6.165446 4.640003 7.103110 5.822116 6.956033 36 H 7.644288 6.331733 8.697805 7.564933 8.663200 37 H 6.465390 5.532839 7.557296 6.772874 7.691342 38 H 6.941308 5.232809 7.797628 6.318463 7.526729 39 H 8.742542 6.938326 9.626662 8.016571 9.304295 40 H 11.146378 10.215086 12.380329 11.546069 12.563443 41 H 11.163750 9.421695 12.094714 10.501228 11.793724 42 H 9.252967 8.554423 10.402814 9.785278 10.644408 43 H 2.922137 4.302870 4.253103 5.302101 5.281337 44 H 9.922108 8.409904 10.686338 9.294074 10.398796 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348099 3.339766 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204477 3.061781 4.242455 4.689392 0.000000 36 H 9.946364 2.508469 4.738244 4.531343 1.778360 37 H 9.003850 2.491294 4.902255 4.834512 1.775070 38 H 8.704721 4.038027 2.551193 3.500766 3.436630 39 H 10.460696 4.280405 4.511957 4.671558 3.440656 40 H 13.928097 4.518464 6.127564 4.698529 6.484037 41 H 12.944113 5.765787 6.580099 6.222927 5.499931 42 H 11.950346 4.682620 3.642104 2.538435 6.704345 43 H 6.624271 5.171126 4.619712 5.177138 5.921570 44 H 11.423849 6.866483 4.775617 5.185165 7.119677 45 H 4.588546 6.831632 5.976323 6.978635 6.622337 46 H 4.604824 5.577363 4.406145 5.887866 3.796902 47 H 2.671638 8.955065 7.753272 9.039972 8.118707 48 H 2.672689 8.057870 6.640657 8.249666 6.050675 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792832 0.000000 39 H 3.058458 4.609625 2.411438 0.000000 40 H 5.016278 6.225301 5.995518 4.955059 0.000000 41 H 4.446381 6.218226 4.747150 2.505785 4.295408 42 H 6.217112 6.996839 4.581958 5.353548 4.200171 43 H 6.845621 5.663564 6.590819 8.268686 9.346251 44 H 7.142182 8.295278 3.774004 4.624578 6.596611 45 H 7.947815 6.665737 7.467758 9.247819 11.186733 46 H 5.509361 4.938250 4.306000 5.913617 9.449618 47 H 9.680479 8.464440 8.834275 10.687380 13.290131 48 H 7.817133 7.195398 6.406416 7.993934 11.885776 41 42 43 44 45 41 H 0.000000 42 H 6.137076 0.000000 43 H 10.426377 7.483045 0.000000 44 H 5.531114 4.165461 9.326996 0.000000 45 H 11.601975 9.282924 2.275945 10.376306 0.000000 46 H 8.397916 7.972786 4.767865 7.614318 4.292868 47 H 13.148667 11.233748 4.712730 11.635795 2.464321 48 H 10.445794 10.201599 6.321614 9.276804 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184796867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1615 761. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000046 -0.000003015 -0.000001645 2 9 0.000000030 -0.000002309 -0.000000922 3 9 0.000000171 0.000001192 -0.000001130 4 8 -0.000000021 0.000001322 0.000000466 5 7 -0.000000053 -0.000001039 0.000002443 6 7 -0.000000130 -0.000000251 -0.000001029 7 7 -0.000000216 0.000000305 0.000003211 8 7 -0.000000254 -0.000001208 0.000004099 9 7 -0.000000093 0.000002641 0.000001273 10 6 0.000000108 0.000000015 -0.000000158 11 6 0.000000158 -0.000000404 -0.000001651 12 6 -0.000000112 -0.000001365 0.000001020 13 6 0.000000148 0.000000369 -0.000000358 14 6 0.000000234 0.000001028 -0.000002802 15 6 0.000000246 -0.000000946 -0.000001619 16 6 -0.000000056 -0.000000882 -0.000000757 17 6 -0.000000060 0.000001837 -0.000000370 18 6 -0.000000053 -0.000001071 -0.000001065 19 6 -0.000000009 -0.000000597 -0.000001139 20 6 0.000000044 0.000002107 -0.000000443 21 6 -0.000000399 -0.000001866 0.000002893 22 6 -0.000000003 -0.000002654 -0.000001112 23 6 0.000000061 0.000000903 -0.000000948 24 6 0.000000079 -0.000000310 -0.000000447 25 6 -0.000000229 0.000000077 0.000004264 26 6 0.000000047 -0.000001094 -0.000000555 27 6 -0.000000016 0.000001260 0.000000052 28 6 0.000000007 -0.000000352 -0.000000115 29 6 -0.000000007 0.000002048 0.000000468 30 6 -0.000000053 0.000001204 0.000000496 31 6 0.000000136 0.000001984 0.000000792 32 1 0.000000100 -0.000001374 -0.000002212 33 1 -0.000000108 -0.000001341 0.000001426 34 1 -0.000000082 -0.000002469 0.000000593 35 1 0.000000159 0.000001902 -0.000002275 36 1 0.000000190 0.000001435 -0.000003005 37 1 0.000000254 0.000000667 -0.000003920 38 1 -0.000000071 0.000001481 0.000001547 39 1 0.000000056 0.000002754 0.000000072 40 1 0.000000073 -0.000001550 -0.000001415 41 1 0.000000094 0.000003286 -0.000000328 42 1 -0.000000194 -0.000003020 0.000002410 43 1 0.000000047 -0.000003552 -0.000001104 44 1 -0.000000295 0.000000975 0.000005165 45 1 0.000000022 -0.000002270 -0.000001003 46 1 0.000000003 0.000001859 0.000000127 47 1 -0.000000002 -0.000000937 -0.000000207 48 1 0.000000004 0.000003222 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001476 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 0.000000041 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.73D-12 DEPred=-4.66D-12 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.80885593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11125 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07816 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.822769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571557 2.611222 2 9 0 -3.549529 -0.897119 1.751079 3 9 0 -6.947287 -0.978524 -1.464784 4 8 0 -0.786406 0.288438 -1.238357 5 7 0 -2.180524 2.002260 0.773489 6 7 0 1.563257 -1.046938 0.241369 7 7 0 -1.974238 2.736717 -0.338697 8 7 0 -3.798888 3.473438 0.762249 9 7 0 8.678225 0.816125 -1.719464 10 6 0 -1.504053 -0.188472 -0.127703 11 6 0 -0.870761 -1.550155 0.279588 12 6 0 -1.369835 0.828206 1.031403 13 6 0 -2.977505 -0.400397 -0.488769 14 6 0 -0.778385 -2.495463 -0.920786 15 6 0 0.492172 -1.365269 0.895448 16 6 0 -3.933659 -0.749681 0.462335 17 6 0 -3.426568 -0.254427 -1.801821 18 6 0 2.659914 -0.941221 1.072561 19 6 0 -5.271457 -0.949374 0.170833 20 6 0 -4.760799 -0.446792 -2.148060 21 6 0 -3.278491 2.444663 1.407119 22 6 0 2.403262 -1.186799 2.393783 23 6 0 -5.659414 -0.790780 -1.151153 24 6 0 3.963371 -0.574837 0.487431 25 6 0 -2.968136 3.607879 -0.299686 26 6 0 5.148924 -0.668179 1.227450 27 6 0 4.018635 -0.123093 -0.836916 28 6 0 6.363547 -0.309367 0.665064 29 6 0 5.229482 0.236655 -1.409421 30 6 0 6.405822 0.145861 -0.657933 31 6 0 7.664671 0.517224 -1.246624 32 1 0 -1.528608 -1.982811 1.041211 33 1 0 -0.322144 1.130795 1.103933 34 1 0 -1.694223 0.405384 1.982317 35 1 0 -0.109019 -2.071963 -1.670121 36 1 0 -1.764321 -2.646632 -1.366317 37 1 0 -0.385592 -3.463920 -0.603896 38 1 0 -1.010268 1.228973 -1.350741 39 1 0 -2.700451 0.008086 -2.562256 40 1 0 -5.980418 -1.215597 0.944455 41 1 0 -5.107665 -0.334453 -3.168016 42 1 0 -3.645459 1.993830 2.318731 43 1 0 3.080925 -1.154925 3.233787 44 1 0 -3.090145 4.364755 -1.060826 45 1 0 5.128724 -1.036481 2.247621 46 1 0 3.098634 -0.057501 -1.406013 47 1 0 7.280454 -0.384531 1.238706 48 1 0 5.271311 0.588785 -2.434045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541208 4.239944 6.293879 0.000000 5 N 4.970442 3.352052 6.051196 2.988021 0.000000 6 N 2.561595 5.333128 8.680150 3.081191 4.857639 7 N 5.886840 4.478111 6.308907 2.866078 1.348681 8 N 7.036562 4.487955 5.889997 4.818889 2.187143 9 N 9.348775 12.825671 15.730297 9.491531 11.204203 10 C 3.804037 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125306 6.347737 2.385728 3.818255 12 C 3.567236 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955745 4.168069 6.375923 2.801967 5.006602 15 C 1.746458 4.157718 7.814462 2.987078 4.300980 16 C 5.213302 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612654 3.610177 2.753661 3.643827 18 C 2.536445 6.246560 9.936691 4.327763 5.673038 19 C 6.521851 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603382 21 C 5.810721 3.370353 5.781531 4.225913 1.342662 22 C 1.716612 5.994389 10.117544 5.053984 5.814339 23 C 7.468293 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625243 11.091284 5.126790 6.668636 25 C 7.005978 4.983840 6.182734 4.081634 2.085677 26 C 4.704224 8.717206 12.396078 6.497958 7.813970 27 C 4.970670 8.035791 11.017143 4.839311 6.748341 28 C 6.078994 9.989693 13.496753 7.423087 8.851923 29 C 6.288889 9.399215 12.237379 6.018543 7.924055 30 C 6.759237 10.295638 13.424633 7.217019 8.900591 31 C 8.193566 11.693796 14.689935 8.454178 10.159432 32 H 2.793055 2.401407 6.053981 3.302403 4.046907 33 H 3.272980 3.866167 7.412156 2.532079 2.078995 34 H 3.201760 2.278628 6.433692 3.348215 2.061011 35 H 4.394181 4.992191 6.928180 2.493344 5.182822 36 H 4.823989 3.995738 5.445679 3.096341 5.134607 37 H 3.898097 4.705833 7.069241 3.826668 5.915918 38 H 5.159398 4.537554 6.335160 0.973319 2.545550 39 H 6.413108 4.488340 4.495938 2.344115 3.921001 40 H 6.937547 2.580948 2.606812 5.831342 4.982271 41 H 8.317334 5.190556 2.588443 4.773348 5.437264 42 H 5.662987 2.947714 5.835404 4.871901 2.129291 43 H 2.453563 6.799103 11.075772 6.086018 6.610879 44 H 7.964193 5.983742 6.602376 4.685626 3.126261 45 H 4.431681 8.693564 12.633897 6.992583 8.051840 46 H 4.896164 7.407446 10.088225 3.904013 6.071437 47 H 6.783164 10.854206 14.494492 8.465398 9.768485 48 H 7.114329 9.875748 12.356783 6.181894 8.235049 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611743 10.911927 12.996097 0.000000 10 C 3.206489 2.970240 4.412241 10.354791 0.000000 11 C 2.485786 4.469588 5.834671 10.038855 1.555997 12 C 3.569783 2.425880 3.601388 10.417817 1.547635 13 C 4.644312 3.297052 4.152868 11.783487 1.531777 14 C 2.988665 5.398574 6.898103 10.051466 2.545149 15 C 1.294750 4.942933 6.468696 8.866098 2.533101 16 C 5.509381 4.078720 4.235900 12.894635 2.562438 17 C 5.449868 3.632759 4.539830 12.152319 2.550115 18 C 1.380113 6.082289 7.829536 6.863216 4.398396 19 C 6.835774 4.971774 4.698883 14.187453 3.855052 20 C 6.786990 4.601462 4.976282 13.505036 3.841220 21 C 6.082169 2.198692 1.321003 12.465581 3.526714 22 C 2.314747 6.482510 7.927571 7.765672 4.756223 23 C 7.360143 5.165640 5.030529 14.438594 4.321718 24 C 2.458449 6.848656 8.758808 5.388414 5.515468 25 C 6.518711 1.322224 1.354964 12.060156 4.072517 26 C 3.738023 8.048948 9.870802 4.831504 6.806516 27 C 2.836383 6.658924 8.752487 4.834542 5.568423 28 C 4.875071 8.933355 10.844084 3.508623 7.908364 29 C 4.220655 7.700022 9.833838 3.510803 6.867607 30 C 5.067736 8.777235 10.827086 2.596135 7.934673 31 C 6.472092 9.932726 12.007829 1.157675 9.263665 32 H 3.327948 4.937274 5.916303 10.937770 2.141639 33 H 3.006872 2.718379 4.206242 9.438073 2.157382 34 H 3.968793 3.301610 3.915500 11.020869 2.200230 35 H 2.738791 5.326831 7.091052 9.249818 2.805835 36 H 4.026966 5.484571 6.791577 11.007368 2.764862 37 H 3.217808 6.406405 7.851361 10.085438 3.493748 38 H 3.786504 2.055910 4.156772 9.704292 1.936180 39 H 5.210816 3.594027 4.926212 11.438422 2.719753 40 H 7.578246 5.772066 5.174875 15.036627 4.716180 41 H 7.525473 5.220679 5.626714 13.909453 4.717079 42 H 6.379062 3.225955 2.153002 13.021797 3.915750 43 H 3.357013 7.311784 8.652286 7.729780 5.766772 44 H 7.255087 2.101720 2.149503 12.309391 4.911037 45 H 4.091175 8.448559 10.111773 5.636387 7.096127 46 H 2.459723 5.889045 8.046409 5.656262 4.778698 47 H 5.841216 9.893418 11.741497 3.485126 8.892304 48 H 4.856243 7.842326 10.040220 3.488462 7.199229 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171041 3.063781 1.393136 3.862192 4.489378 17 C 3.541656 3.664614 1.395375 3.579292 4.885259 18 C 3.669506 4.401300 5.874584 4.267436 2.215917 19 C 4.442847 4.372988 2.449217 4.875419 5.823869 20 C 4.716278 4.820087 2.436296 4.643584 6.140053 21 C 4.798652 2.529242 3.432105 6.006206 5.384728 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077908 2.789944 5.175273 6.508504 24 C 4.935917 5.541437 7.011359 5.306236 3.583362 25 C 5.598201 3.471735 4.012744 6.513951 6.175295 26 C 6.157347 6.691175 8.309991 6.564059 4.720328 27 C 5.214334 5.781972 7.010284 5.352250 4.120683 28 C 7.350059 7.825183 9.412485 7.635518 5.970013 29 C 6.577113 7.061058 8.282999 6.617984 5.506422 30 C 7.530211 7.986257 9.400736 7.658885 6.298235 31 C 8.913865 9.322468 10.708514 8.970377 7.718613 32 H 1.095456 2.815514 2.635180 2.162194 2.118055 33 H 2.857975 1.092921 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898682 4.204958 3.016093 35 H 2.157289 4.159190 3.523909 1.090369 2.728184 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746035 39 H 3.721823 3.918867 2.131424 3.557600 4.902516 40 H 5.163581 5.044023 3.425809 5.672594 6.474506 41 H 5.596004 5.740928 3.423492 5.335041 6.995176 42 H 4.941344 2.862579 3.749738 6.234447 5.516273 43 H 4.949678 5.347201 7.150615 5.826817 3.494812 44 H 6.458215 4.454668 4.800689 7.240610 7.035139 45 H 6.334891 6.869317 8.579241 6.860130 4.840877 46 H 4.563482 5.166497 6.154541 4.605473 3.714919 47 H 8.289807 8.737345 10.402410 8.606064 6.867346 48 H 7.047264 7.494763 8.532617 6.957109 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766020 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104557 2.427061 0.000000 21 C 3.394951 4.195749 6.844034 4.125506 4.816331 22 C 6.639136 7.242881 1.368139 7.993697 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743032 1.474997 9.247841 9.114458 25 C 4.527830 4.169410 7.365617 5.127887 4.803175 26 C 9.115116 9.104215 2.508727 10.477587 10.471183 27 C 8.082057 7.508618 2.482249 9.381050 8.882699 28 C 10.308610 10.096282 3.779179 11.663070 11.475349 29 C 9.404227 8.678845 3.761689 10.685204 10.040837 30 C 10.438480 9.906796 4.267105 11.757773 11.281185 31 C 11.791813 11.131904 5.705548 13.095934 12.495368 32 H 2.764050 3.830456 4.316203 3.979254 4.793523 33 H 4.121999 4.472101 3.631378 5.449172 5.724150 34 H 2.942718 4.213795 4.647527 4.232428 5.214413 35 H 4.574239 3.785091 4.058063 5.594647 4.950622 36 H 3.412978 2.945399 5.332018 4.188498 3.798592 37 H 4.592681 4.580765 4.295303 5.549308 5.534432 38 H 3.968442 2.870967 4.904321 5.021764 4.184542 39 H 3.353083 1.083707 6.545731 3.872541 2.150234 40 H 2.153774 3.871438 8.645636 1.082586 3.412064 41 H 3.837988 2.167713 8.870510 3.398951 1.083164 42 H 3.325073 4.699097 7.065776 3.989960 5.210839 43 H 7.553115 8.277421 2.212197 8.898663 9.537209 44 H 5.402684 4.690319 8.109741 5.874953 5.208085 45 H 9.241011 9.497506 2.735848 10.605866 10.838469 46 H 7.309103 6.540161 2.667727 8.563895 7.903978 47 H 11.246884 11.131130 4.656919 12.609911 12.508630 48 H 9.742278 8.761496 4.632127 10.968194 10.089472 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762524 8.816470 0.000000 24 C 7.899860 2.538231 9.763687 0.000000 25 C 2.088677 7.687368 5.226487 8.133908 0.000000 26 C 8.985733 3.027863 11.067653 1.400670 9.300724 27 C 8.054633 3.765410 9.706141 1.400365 7.938749 28 C 10.055061 4.409332 12.168895 2.421337 10.166409 29 C 9.230049 4.947534 10.940310 2.420661 8.932950 30 C 10.165375 5.206672 12.111584 2.792280 9.999250 31 C 11.424105 6.621078 13.388474 4.230740 11.113299 32 H 4.774778 4.233520 4.826070 5.696569 5.926724 33 H 3.249332 3.802998 6.104450 4.653482 3.886819 34 H 2.645642 4.415171 5.193474 5.933286 4.133566 35 H 6.317821 4.859052 5.719933 4.845697 6.504863 36 H 5.992157 5.799846 4.319981 6.366724 6.458002 37 H 6.879273 4.684983 5.937875 5.333974 7.534747 38 H 3.772072 5.613341 5.072849 5.600865 3.255328 39 H 4.693290 7.213735 3.374145 7.351661 4.260210 40 H 4.572961 8.508083 2.162195 9.974888 5.821310 41 H 5.656962 9.384781 2.140186 9.782830 5.324179 42 H 1.081181 6.834403 4.883662 8.236869 3.149607 43 H 7.532325 1.079745 9.785388 2.942394 8.471178 44 H 3.132568 8.540000 5.760976 8.749215 1.080316 45 H 9.138166 2.733515 11.313530 2.160887 9.675639 46 H 7.405556 4.024588 8.792386 2.144886 7.173887 47 H 10.932704 5.075907 13.164978 3.406416 11.105835 48 H 9.554996 5.889510 11.091878 3.405840 9.030997 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144739 8.076387 7.523524 8.388892 33 H 5.760568 4.917468 6.853112 6.159301 7.024229 34 H 6.967856 6.392504 8.195955 7.711682 8.523438 35 H 6.165427 4.640027 7.103095 5.822137 6.956035 36 H 7.644270 6.331753 8.697791 7.564951 8.663202 37 H 6.465358 5.532869 7.557271 6.772901 7.691342 38 H 6.941318 5.232778 7.797635 6.318435 7.526719 39 H 8.742534 6.938309 9.626653 8.016553 9.304281 40 H 11.146389 10.215083 12.380339 11.546066 12.563445 41 H 11.163740 9.421680 12.094703 10.501211 11.793710 42 H 9.253019 8.554403 10.402862 9.785262 10.644424 43 H 2.922144 4.302859 4.253106 5.302091 5.281332 44 H 9.922141 8.409855 10.686366 9.294026 10.398787 45 H 1.084805 3.403078 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348102 3.339765 0.000000 34 H 9.900882 2.572271 1.783362 0.000000 35 H 8.204481 3.061781 4.242458 4.689394 0.000000 36 H 9.946367 2.508469 4.738245 4.531342 1.778360 37 H 9.003852 2.491294 4.902255 4.834513 1.775070 38 H 8.704711 4.038027 2.551191 3.500766 3.436630 39 H 10.460683 4.280405 4.511958 4.671561 3.440644 40 H 13.928099 4.518472 6.127565 4.698532 6.484033 41 H 12.944098 5.765789 6.580099 6.222931 5.499917 42 H 11.950363 4.682604 3.642113 2.538436 6.704328 43 H 6.624265 5.171129 4.619704 5.177139 5.921571 44 H 11.423839 6.866480 4.775616 5.185165 7.119669 45 H 4.588547 6.831621 5.976376 6.978680 6.622302 46 H 4.604825 5.577374 4.406086 5.887828 3.796953 47 H 2.671637 8.955059 7.753314 9.040008 8.118683 48 H 2.672688 8.057879 6.640618 8.249639 6.050712 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058454 4.609618 2.411442 0.000000 40 H 5.016274 6.225305 5.995518 4.955059 0.000000 41 H 4.446374 6.218219 4.747152 2.505784 4.295408 42 H 6.217085 6.996821 4.581949 5.353527 4.200129 43 H 6.845623 5.663568 6.590805 8.268677 9.346264 44 H 7.142177 8.295272 3.773999 4.624577 6.596603 45 H 7.947780 6.665680 7.467778 9.247812 11.186750 46 H 5.509402 4.938311 4.305943 5.913594 9.449607 47 H 9.680455 8.464401 8.834291 10.687373 13.290146 48 H 7.817166 7.195445 6.406374 7.993913 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137046 0.000000 43 H 10.426372 7.483062 0.000000 44 H 5.531111 4.165461 9.326986 0.000000 45 H 11.601966 9.283003 2.275969 10.376367 0.000000 46 H 8.397898 7.972733 4.767850 7.614229 4.292867 47 H 13.148657 11.233816 4.712738 11.635845 2.464323 48 H 10.445775 10.201560 6.321601 9.276725 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191860488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 -0.000002909 -0.000001782 2 9 0.000000043 -0.000002334 -0.000001013 3 9 0.000000021 0.000001147 -0.000001180 4 8 0.000000001 0.000001307 0.000000302 5 7 -0.000000715 -0.000001480 0.000002419 6 7 0.000000173 -0.000000055 -0.000000923 7 7 0.000000180 0.000000146 0.000003061 8 7 0.000000004 -0.000001354 0.000004100 9 7 -0.000000145 0.000002395 0.000001250 10 6 0.000000027 0.000000028 0.000000042 11 6 0.000000045 -0.000000391 -0.000001756 12 6 0.000000034 -0.000001301 0.000001041 13 6 -0.000000103 0.000000331 -0.000000566 14 6 0.000000121 0.000000827 -0.000002868 15 6 0.000000256 -0.000001152 -0.000001290 16 6 0.000000087 -0.000000812 -0.000000626 17 6 0.000000046 0.000001838 -0.000000384 18 6 -0.000000120 -0.000001031 -0.000000885 19 6 -0.000000023 -0.000000633 -0.000001189 20 6 0.000000045 0.000002142 -0.000000530 21 6 0.000000031 -0.000001608 0.000002801 22 6 0.000000214 -0.000002779 -0.000001216 23 6 0.000000201 0.000000939 -0.000000763 24 6 0.000000118 -0.000000301 -0.000000349 25 6 -0.000000739 0.000000196 0.000004642 26 6 0.000000102 -0.000000990 -0.000000590 27 6 -0.000000018 0.000001304 -0.000000172 28 6 -0.000000363 -0.000000509 0.000000291 29 6 -0.000000119 0.000001896 0.000000531 30 6 0.000000002 0.000001155 0.000000154 31 6 0.000000237 0.000002430 0.000000808 32 1 0.000000098 -0.000001300 -0.000002141 33 1 -0.000000008 -0.000001276 0.000001467 34 1 -0.000000147 -0.000002496 0.000000572 35 1 0.000000222 0.000001970 -0.000002303 36 1 0.000000230 0.000001439 -0.000002971 37 1 0.000000252 0.000000681 -0.000003928 38 1 -0.000000109 0.000001602 0.000001586 39 1 0.000000094 0.000002808 0.000000127 40 1 0.000000113 -0.000001576 -0.000001349 41 1 0.000000075 0.000003307 -0.000000399 42 1 -0.000000236 -0.000002873 0.000002241 43 1 0.000000013 -0.000003580 -0.000001231 44 1 -0.000000319 0.000000981 0.000005141 45 1 0.000000054 -0.000002226 -0.000000966 46 1 0.000000076 0.000001823 0.000000086 47 1 0.000000101 -0.000000924 -0.000000092 48 1 -0.000000026 0.000003202 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000087 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= -2.05D-11 DEPred=-1.82D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.12693970D-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: 0.30471 0.69529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 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D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.494277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571578 2.611213 2 9 0 -3.549524 -0.897126 1.751077 3 9 0 -6.947293 -0.978519 -1.464775 4 8 0 -0.786410 0.288437 -1.238365 5 7 0 -2.180520 2.002255 0.773489 6 7 0 1.563256 -1.046938 0.241365 7 7 0 -1.974238 2.736713 -0.338698 8 7 0 -3.798867 3.473452 0.762271 9 7 0 8.678224 0.816130 -1.719457 10 6 0 -1.504054 -0.188475 -0.127710 11 6 0 -0.870762 -1.550160 0.279577 12 6 0 -1.369832 0.828200 1.031398 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778386 -2.495463 -0.920800 15 6 0 0.492170 -1.365276 0.895440 16 6 0 -3.933658 -0.749683 0.462335 17 6 0 -3.426574 -0.254422 -1.801822 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949375 0.170836 20 6 0 -4.760807 -0.446786 -2.148057 21 6 0 -3.278474 2.444670 1.407133 22 6 0 2.403259 -1.186816 2.393778 23 6 0 -5.659418 -0.790776 -1.151148 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968127 3.607885 -0.299673 26 6 0 5.148915 -0.668135 1.227467 27 6 0 4.018640 -0.123133 -0.836929 28 6 0 6.363539 -0.309321 0.665083 29 6 0 5.229487 0.236617 -1.409431 30 6 0 6.405820 0.145866 -0.657928 31 6 0 7.664670 0.517231 -1.246617 32 1 0 -1.528610 -1.982817 1.041199 33 1 0 -0.322140 1.130787 1.103927 34 1 0 -1.694219 0.405376 1.982311 35 1 0 -0.109018 -2.071961 -1.670132 36 1 0 -1.764321 -2.646630 -1.366333 37 1 0 -0.385595 -3.463922 -0.603912 38 1 0 -1.010271 1.228972 -1.350745 39 1 0 -2.700460 0.008093 -2.562258 40 1 0 -5.980415 -1.215600 0.944460 41 1 0 -5.107676 -0.334442 -3.168011 42 1 0 -3.645436 1.993840 2.318748 43 1 0 3.080920 -1.154952 3.233783 44 1 0 -3.090137 4.364764 -1.060811 45 1 0 5.128711 -1.036401 2.247650 46 1 0 3.098644 -0.057573 -1.406038 47 1 0 7.280440 -0.384450 1.238738 48 1 0 5.271321 0.588715 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970445 3.352054 6.051195 2.988021 0.000000 6 N 2.561594 5.333121 8.680152 3.081194 4.857632 7 N 5.886846 4.478111 6.308904 2.866076 1.348681 8 N 7.036562 4.487969 5.890022 4.818896 2.187143 9 N 9.348777 12.825664 15.730302 9.491533 11.204195 10 C 3.804040 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347737 2.385729 3.818254 12 C 3.567240 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168070 6.375927 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987082 4.300978 16 C 5.213297 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246552 9.936691 4.327767 5.673032 19 C 6.521845 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603381 21 C 5.810721 3.370366 5.781549 4.225918 1.342661 22 C 1.716613 5.994381 10.117541 5.053991 5.814339 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625236 11.091285 5.126794 6.668628 25 C 7.005982 4.983847 6.182744 4.081638 2.085677 26 C 4.704224 8.717192 12.396078 6.497956 7.813942 27 C 4.970672 8.035791 11.017148 4.839323 6.748355 28 C 6.078994 9.989680 13.496754 7.423085 8.851896 29 C 6.288891 9.399214 12.237385 6.018552 7.924066 30 C 6.759239 10.295631 13.424637 7.217023 8.900583 31 C 8.193568 11.693789 14.689939 8.454180 10.159423 32 H 2.793053 2.401404 6.053978 3.302403 4.046907 33 H 3.272986 3.866166 7.412156 2.532081 2.078995 34 H 3.201761 2.278626 6.433689 3.348215 2.061011 35 H 4.394179 4.992192 6.928188 2.493344 5.182822 36 H 4.823987 3.995742 5.445685 3.096337 5.134607 37 H 3.898094 4.705832 7.069243 3.826667 5.915918 38 H 5.159404 4.537554 6.335160 0.973319 2.545549 39 H 6.413111 4.488340 4.495939 2.344114 3.920998 40 H 6.937538 2.580948 2.606813 5.831342 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437262 42 H 5.662984 2.947734 5.835428 4.871908 2.129291 43 H 2.453563 6.799093 11.075768 6.086027 6.610882 44 H 7.964198 5.983748 6.602386 4.685630 3.126261 45 H 4.431680 8.693546 12.633896 6.992579 8.051797 46 H 4.896167 7.407453 10.088233 3.904034 6.071474 47 H 6.783164 10.854190 14.494491 8.465393 9.768448 48 H 7.114331 9.875751 12.356791 6.181907 8.235074 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911924 12.996082 0.000000 10 C 3.206487 2.970238 4.412249 10.354789 0.000000 11 C 2.485787 4.469587 5.834678 10.038855 1.555997 12 C 3.569775 2.425880 3.601389 10.417810 1.547634 13 C 4.644313 3.297049 4.152884 11.783488 1.531777 14 C 2.988668 5.398572 6.898114 10.051466 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509378 4.078718 4.235918 12.894633 2.562437 17 C 5.449871 3.632754 4.539848 12.152325 2.550115 18 C 1.380113 6.082288 7.829526 6.863217 4.398395 19 C 6.835773 4.971772 4.698905 14.187453 3.855052 20 C 6.786994 4.601457 4.976303 13.505043 3.841220 21 C 6.082161 2.198692 1.321003 12.465566 3.526721 22 C 2.314747 6.482514 7.927565 7.765674 4.756225 23 C 7.360145 5.165637 5.030552 14.438598 4.321718 24 C 2.458449 6.848652 8.758795 5.388414 5.515467 25 C 6.518706 1.322225 1.354964 12.060148 4.072521 26 C 3.738026 8.048924 9.870763 4.831504 6.806509 27 C 2.836379 6.658944 8.752501 4.834542 5.568429 28 C 4.875073 8.933332 10.844045 3.508624 7.908358 29 C 4.220651 7.700040 9.833848 3.510803 6.867611 30 C 5.067736 8.777231 10.827070 2.596135 7.934672 31 C 6.472092 9.932722 12.007812 1.157675 9.263664 32 H 3.327948 4.937273 5.916311 10.937769 2.141638 33 H 3.006862 2.718381 4.206238 9.438065 2.157383 34 H 3.968784 3.301610 3.915499 11.020861 2.200229 35 H 2.738794 5.326830 7.091063 9.249818 2.805835 36 H 4.026968 5.484568 6.791593 11.007368 2.764861 37 H 3.217813 6.406404 7.851372 10.085440 3.493748 38 H 3.786505 2.055907 4.156777 9.704293 1.936180 39 H 5.210822 3.594021 4.926226 11.438430 2.719753 40 H 7.578243 5.772065 5.174897 15.036625 4.716180 41 H 7.525478 5.220674 5.626735 13.909463 4.717079 42 H 6.379054 3.225955 2.153002 13.021778 3.915760 43 H 3.357013 7.311792 8.652281 7.729784 5.766775 44 H 7.255084 2.101720 2.149503 12.309384 4.911041 45 H 4.091181 8.448520 10.111715 5.636387 7.096117 46 H 2.459715 5.889090 8.046450 5.656262 4.778711 47 H 5.841219 9.893383 11.741443 3.485127 8.892295 48 H 4.856238 7.842359 10.040249 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862195 4.489375 17 C 3.541657 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401294 5.874584 4.267438 2.215918 19 C 4.442846 4.372987 2.449217 4.875423 5.823867 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798658 2.529243 3.432119 6.006216 5.384726 22 C 3.914215 4.489163 6.154688 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175277 6.508503 24 C 4.935917 5.541429 7.011359 5.306238 3.583362 25 C 5.598205 3.471736 4.012752 6.513956 6.175296 26 C 6.157351 6.691152 8.309987 6.564074 4.720330 27 C 5.214331 5.781981 7.010289 5.352237 4.120680 28 C 7.350061 7.825162 9.412481 7.635531 5.970014 29 C 6.577109 7.061064 8.283004 6.617973 5.506420 30 C 7.530211 7.986249 9.400737 7.658886 6.298235 31 C 8.913864 9.322461 10.708515 8.970378 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721824 3.918866 2.131424 3.557604 4.902520 40 H 5.163580 5.044022 3.425809 5.672597 6.474502 41 H 5.596005 5.740928 3.423491 5.335046 6.995179 42 H 4.941353 2.862580 3.749756 6.234460 5.516272 43 H 4.949678 5.347203 7.150616 5.826815 3.494812 44 H 6.458219 4.454669 4.800695 7.240615 7.035141 45 H 6.334899 6.869284 8.579235 6.860156 4.840882 46 H 4.563475 5.166523 6.154552 4.605445 3.714915 47 H 8.289811 8.737317 10.402404 8.606082 6.867348 48 H 7.047257 7.494779 8.532625 6.957089 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195763 6.844023 4.125524 4.816348 22 C 6.639132 7.242884 1.368139 7.993692 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114463 25 C 4.527837 4.169418 7.365612 5.127897 4.803184 26 C 9.115108 9.104217 2.508727 10.477581 10.471186 27 C 8.082060 7.508626 2.482249 9.381053 8.882707 28 C 10.308602 10.096284 3.779179 11.663064 11.475352 29 C 9.404229 8.678853 3.761690 10.685207 10.040845 30 C 10.438477 9.906801 4.267106 11.757772 11.281191 31 C 11.791810 11.131909 5.705548 13.095934 12.495375 32 H 2.764047 3.830455 4.316203 3.979251 4.793521 33 H 4.121998 4.472102 3.631371 5.449171 5.724150 34 H 2.942715 4.213793 4.647519 4.232425 5.214411 35 H 4.574243 3.785098 4.058065 5.594653 4.950631 36 H 3.412983 2.945402 5.332020 4.188504 3.798596 37 H 4.592682 4.580768 4.295307 5.549309 5.534435 38 H 3.968442 2.870967 4.904324 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325096 4.699115 7.065763 3.989985 5.210859 43 H 7.553110 8.277424 2.212197 8.898658 9.537210 44 H 5.402691 4.690327 8.109738 5.874962 5.208094 45 H 9.241000 9.497506 2.735849 10.605858 10.838471 46 H 7.309111 6.540173 2.667728 8.563903 7.903989 47 H 11.246874 11.131130 4.656919 12.609903 12.508632 48 H 9.742284 8.761507 4.632127 10.968200 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762542 8.816468 0.000000 24 C 7.899845 2.538232 9.763688 0.000000 25 C 2.088677 7.687368 5.226498 8.133900 0.000000 26 C 8.985695 3.027861 11.067651 1.400670 9.300692 27 C 8.054644 3.765414 9.706147 1.400365 7.938769 28 C 10.055024 4.409331 12.168894 2.421337 10.166378 29 C 9.230056 4.947538 10.940316 2.420662 8.932966 30 C 10.165360 5.206674 12.111587 2.792281 9.999241 31 C 11.424089 6.621080 13.388477 4.230741 11.113290 32 H 4.774785 4.233518 4.826067 5.696569 5.926727 33 H 3.249328 3.802999 6.104449 4.653473 3.886818 34 H 2.645641 4.415167 5.193471 5.933277 4.133565 35 H 6.317829 4.859051 5.719941 4.845699 6.504869 36 H 5.992171 5.799846 4.319986 6.366726 6.458008 37 H 6.879281 4.684982 5.937878 5.333979 7.534752 38 H 3.772076 5.613347 5.072849 5.600867 3.255331 39 H 4.693301 7.213740 3.374146 7.351668 4.260216 40 H 4.572979 8.508075 2.162195 9.974883 5.821320 41 H 5.656977 9.384784 2.140186 9.782837 5.324188 42 H 1.081181 6.834392 4.883686 8.236852 3.149607 43 H 7.532319 1.079745 9.785385 2.942396 8.471181 44 H 3.132568 8.540002 5.760985 8.749209 1.080316 45 H 9.138112 2.733509 11.313527 2.160887 9.675590 46 H 7.405591 4.024594 8.792395 2.144887 7.173934 47 H 10.932655 5.075904 13.164975 3.406416 11.105790 48 H 9.555019 5.889515 11.091886 3.405840 9.031031 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388892 33 H 5.760540 4.917480 6.853087 6.159308 7.024220 34 H 6.967833 6.392510 8.195934 7.711686 8.523430 35 H 6.165441 4.640013 7.103106 5.822125 6.956036 36 H 7.644283 6.331741 8.697802 7.564940 8.663203 37 H 6.465382 5.532852 7.557292 6.772887 7.691346 38 H 6.941308 5.232794 7.797626 6.318448 7.526721 39 H 8.742539 6.938320 9.626658 8.016564 9.304289 40 H 11.146381 10.215084 12.380331 11.546067 12.563442 41 H 11.163746 9.421690 12.094710 10.501222 11.793719 42 H 9.252979 8.554410 10.402824 9.785266 10.644406 43 H 2.922139 4.302867 4.253104 5.302098 5.281336 44 H 9.922110 8.409878 10.686336 9.294046 10.398780 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348092 3.339766 0.000000 34 H 9.900873 2.572272 1.783362 0.000000 35 H 8.204481 3.061781 4.242455 4.689392 0.000000 36 H 9.946367 2.508469 4.738244 4.531343 1.778360 37 H 9.003855 2.491294 4.902254 4.834513 1.775070 38 H 8.704712 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280404 4.511958 4.671559 3.440652 40 H 13.928097 4.518468 6.127564 4.698529 6.484038 41 H 12.944108 5.765787 6.580099 6.222928 5.499927 42 H 11.950343 4.682615 3.642107 2.538436 6.704339 43 H 6.624269 5.171127 4.619709 5.177138 5.921570 44 H 11.423831 6.866484 4.775616 5.185165 7.119675 45 H 4.588547 6.831629 5.976336 6.978646 6.622327 46 H 4.604824 5.577366 4.406120 5.887849 3.796920 47 H 2.671638 8.955063 7.753279 9.039979 8.118701 48 H 2.672689 8.057873 6.640637 8.249652 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948307 4.792832 0.000000 39 H 3.058455 4.609621 2.411441 0.000000 40 H 5.016280 6.225305 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217104 6.996833 4.581954 5.353540 4.200155 43 H 6.845621 5.663565 6.590814 8.268683 9.346255 44 H 7.142183 8.295278 3.774003 4.624583 6.596612 45 H 7.947805 6.665721 7.467761 9.247816 11.186738 46 H 5.509376 4.938273 4.305976 5.913608 9.449613 47 H 9.680473 8.464431 8.834276 10.687377 13.290135 48 H 7.817146 7.195417 6.406396 7.993925 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137065 0.000000 43 H 10.426376 7.483051 0.000000 44 H 5.531120 4.165461 9.326991 0.000000 45 H 11.601972 9.282946 2.275953 10.376318 0.000000 46 H 8.397910 7.972763 4.767861 7.614280 4.292868 47 H 13.148663 11.233764 4.712732 11.635800 2.464321 48 H 10.445787 10.201578 6.321610 9.276765 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187738241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2128 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000003002 -0.000001732 2 9 0.000000032 -0.000002329 -0.000000984 3 9 0.000000067 0.000001165 -0.000001157 4 8 -0.000000029 0.000001427 0.000000423 5 7 -0.000000052 -0.000001156 0.000002209 6 7 0.000000089 -0.000000218 -0.000000955 7 7 -0.000000260 0.000000256 0.000003435 8 7 -0.000000417 -0.000001012 0.000003928 9 7 -0.000000020 0.000002603 0.000001231 10 6 0.000000015 0.000000015 -0.000000056 11 6 0.000000079 -0.000000385 -0.000001657 12 6 -0.000000042 -0.000001293 0.000001100 13 6 -0.000000003 0.000000318 -0.000000446 14 6 0.000000171 0.000000986 -0.000002796 15 6 0.000000064 -0.000001032 -0.000001470 16 6 0.000000081 -0.000000831 -0.000000869 17 6 0.000000069 0.000001822 -0.000000211 18 6 0.000000063 -0.000001067 -0.000000960 19 6 0.000000044 -0.000000615 -0.000001092 20 6 0.000000050 0.000002131 -0.000000492 21 6 -0.000000070 -0.000001974 0.000002956 22 6 0.000000090 -0.000002607 -0.000001271 23 6 0.000000102 0.000000917 -0.000000896 24 6 -0.000000040 -0.000000290 -0.000000510 25 6 -0.000000217 0.000000032 0.000004299 26 6 0.000000035 -0.000001059 -0.000000616 27 6 0.000000017 0.000001263 0.000000085 28 6 0.000000011 -0.000000355 -0.000000100 29 6 -0.000000078 0.000002001 0.000000524 30 6 -0.000000027 0.000001181 0.000000465 31 6 -0.000000002 0.000002037 0.000000859 32 1 0.000000136 -0.000001332 -0.000002229 33 1 -0.000000173 -0.000001332 0.000001441 34 1 -0.000000078 -0.000002440 0.000000550 35 1 0.000000181 0.000001916 -0.000002300 36 1 0.000000225 0.000001435 -0.000002994 37 1 0.000000261 0.000000642 -0.000003927 38 1 -0.000000056 0.000001443 0.000001529 39 1 0.000000038 0.000002770 0.000000098 40 1 0.000000062 -0.000001566 -0.000001389 41 1 0.000000075 0.000003295 -0.000000373 42 1 -0.000000268 -0.000003017 0.000002450 43 1 0.000000031 -0.000003561 -0.000001149 44 1 -0.000000330 0.000000980 0.000005166 45 1 0.000000034 -0.000002304 -0.000000945 46 1 0.000000058 0.000001871 0.000000128 47 1 -0.000000008 -0.000000960 -0.000000195 48 1 -0.000000004 0.000003232 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005166 RMS 0.000001476 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 0.000000047 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= -4.55D-13 DEPred=-4.49D-11 R= 1.01D-02 Trust test= 1.01D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.27322683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66466 0.33534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 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1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 -0.00000 0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 0.00000 2.11543 A50 2.12482 0.00000 -0.00000 0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 -0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 -0.00000 2.10428 A73 2.07444 0.00000 -0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A78 2.08934 0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 -0.00000 0.00000 2.09841 A82 2.09116 0.00000 -0.00000 0.00000 -0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 -0.00000 0.00000 -0.00000 3.12557 D5 -2.88203 -0.00000 -0.00000 0.00000 -0.00000 -2.88203 D6 -0.80308 0.00000 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.391948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571567 2.611217 2 9 0 -3.549524 -0.897130 1.751076 3 9 0 -6.947290 -0.978524 -1.464780 4 8 0 -0.786409 0.288441 -1.238361 5 7 0 -2.180525 2.002257 0.773489 6 7 0 1.563257 -1.046936 0.241367 7 7 0 -1.974243 2.736715 -0.338697 8 7 0 -3.798880 3.473446 0.762263 9 7 0 8.678228 0.816119 -1.719462 10 6 0 -1.504053 -0.188471 -0.127707 11 6 0 -0.870761 -1.550156 0.279582 12 6 0 -1.369836 0.828204 1.031401 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778385 -2.495460 -0.920795 15 6 0 0.492172 -1.365270 0.895443 16 6 0 -3.933657 -0.749686 0.462334 17 6 0 -3.426572 -0.254420 -1.801821 18 6 0 2.659913 -0.941222 1.072560 19 6 0 -5.271456 -0.949379 0.170833 20 6 0 -4.760804 -0.446786 -2.148059 21 6 0 -3.278484 2.444668 1.407129 22 6 0 2.403261 -1.186807 2.393780 23 6 0 -5.659416 -0.790779 -1.151151 24 6 0 3.963371 -0.574836 0.487431 25 6 0 -2.968136 3.607882 -0.299677 26 6 0 5.148919 -0.668151 1.227461 27 6 0 4.018640 -0.123120 -0.836925 28 6 0 6.363543 -0.309340 0.665076 29 6 0 5.229488 0.236627 -1.409429 30 6 0 6.405823 0.145860 -0.657931 31 6 0 7.664673 0.517222 -1.246621 32 1 0 -1.528608 -1.982812 1.041204 33 1 0 -0.322145 1.130793 1.103931 34 1 0 -1.694223 0.405379 1.982314 35 1 0 -0.109018 -2.071959 -1.670128 36 1 0 -1.764320 -2.646629 -1.366327 37 1 0 -0.385592 -3.463918 -0.603906 38 1 0 -1.010271 1.228976 -1.350741 39 1 0 -2.700457 0.008098 -2.562257 40 1 0 -5.980414 -1.215608 0.944456 41 1 0 -5.107672 -0.334442 -3.168013 42 1 0 -3.645448 1.993836 2.318743 43 1 0 3.080923 -1.154940 3.233784 44 1 0 -3.090147 4.364760 -1.060817 45 1 0 5.128717 -1.036428 2.247640 46 1 0 3.098642 -0.057548 -1.406030 47 1 0 7.280446 -0.384481 1.238726 48 1 0 5.271320 0.588735 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970444 3.352056 6.051194 2.988021 0.000000 6 N 2.561594 5.333122 8.680151 3.081194 4.857637 7 N 5.886844 4.478113 6.308904 2.866076 1.348681 8 N 7.036563 4.487968 5.890012 4.818893 2.187143 9 N 9.348777 12.825668 15.730302 9.491535 11.204207 10 C 3.804039 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168065 6.375924 2.801967 5.006602 15 C 1.746458 4.157712 7.814462 2.987080 4.300979 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246554 9.936691 4.327766 5.673038 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603378 21 C 5.810721 3.370367 5.781543 4.225916 1.342661 22 C 1.716613 5.994383 10.117542 5.053988 5.814342 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625238 11.091285 5.126794 6.668636 25 C 7.005981 4.983848 6.182739 4.081635 2.085677 26 C 4.704224 8.717197 12.396078 6.497958 7.813957 27 C 4.970672 8.035791 11.017147 4.839321 6.748356 28 C 6.078994 9.989685 13.496754 7.423088 8.851912 29 C 6.288890 9.399215 12.237384 6.018551 7.924069 30 C 6.759238 10.295634 13.424637 7.217024 8.900593 31 C 8.193567 11.693793 14.689939 8.454182 10.159434 32 H 2.793054 2.401401 6.053979 3.302403 4.046906 33 H 3.272984 3.866167 7.412155 2.532080 2.078995 34 H 3.201761 2.278627 6.433689 3.348215 2.061011 35 H 4.394180 4.992188 6.928184 2.493345 5.182822 36 H 4.823988 3.995736 5.445681 3.096340 5.134607 37 H 3.898095 4.705827 7.069241 3.826668 5.915918 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920995 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190556 2.588443 4.773349 5.437259 42 H 5.662986 2.947733 5.835420 4.871906 2.129291 43 H 2.453563 6.799097 11.075770 6.086024 6.610883 44 H 7.964197 5.983749 6.602380 4.685627 3.126261 45 H 4.431680 8.693552 12.633897 6.992581 8.051816 46 H 4.896166 7.407451 10.088231 3.904029 6.071467 47 H 6.783164 10.854196 14.494492 8.465396 9.768467 48 H 7.114331 9.875751 12.356789 6.181906 8.235073 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611743 10.911935 12.996098 0.000000 10 C 3.206489 2.970238 4.412246 10.354793 0.000000 11 C 2.485787 4.469586 5.834675 10.038855 1.555997 12 C 3.569781 2.425880 3.601389 10.417819 1.547634 13 C 4.644313 3.297048 4.152878 11.783490 1.531777 14 C 2.988667 5.398572 6.898110 10.051464 2.545149 15 C 1.294750 4.942933 6.468697 8.866098 2.533102 16 C 5.509379 4.078719 4.235914 12.894635 2.562437 17 C 5.449871 3.632752 4.539838 12.152325 2.550115 18 C 1.380113 6.082292 7.829533 6.863216 4.398397 19 C 6.835773 4.971773 4.698899 14.187454 3.855052 20 C 6.786993 4.601455 4.976292 13.505043 3.841220 21 C 6.082167 2.198692 1.321003 12.465581 3.526719 22 C 2.314747 6.482515 7.927570 7.765673 4.756225 23 C 7.360144 5.165636 5.030543 14.438598 4.321718 24 C 2.458449 6.848658 8.758805 5.388414 5.515469 25 C 6.518710 1.322224 1.354964 12.060162 4.072519 26 C 3.738025 8.048938 9.870782 4.831504 6.806513 27 C 2.836380 6.658944 8.752503 4.834542 5.568429 28 C 4.875072 8.933347 10.844066 3.508624 7.908362 29 C 4.220652 7.700042 9.833853 3.510803 6.867612 30 C 5.067736 8.777241 10.827084 2.596135 7.934675 31 C 6.472092 9.932733 12.007828 1.157675 9.263667 32 H 3.327948 4.937272 5.916308 10.937769 2.141638 33 H 3.006869 2.718380 4.206239 9.438076 2.157383 34 H 3.968790 3.301610 3.915500 11.020870 2.200229 35 H 2.738793 5.326830 7.091059 9.249817 2.805835 36 H 4.026967 5.484568 6.791586 11.007367 2.764861 37 H 3.217810 6.406404 7.851368 10.085435 3.493748 38 H 3.786506 2.055907 4.156775 9.704298 1.936180 39 H 5.210822 3.594017 4.926216 11.438430 2.719753 40 H 7.578243 5.772067 5.174892 15.036627 4.716180 41 H 7.525478 5.220671 5.626723 13.909461 4.717079 42 H 6.379059 3.225955 2.153002 13.021793 3.915757 43 H 3.357013 7.311792 8.652286 7.729783 5.766775 44 H 7.255088 2.101720 2.149503 12.309399 4.911038 45 H 4.091179 8.448538 10.111740 5.636387 7.096122 46 H 2.459718 5.889081 8.046442 5.656262 4.778709 47 H 5.841218 9.893402 11.741469 3.485127 8.892300 48 H 4.856240 7.842357 10.040248 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489375 17 C 3.541658 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401299 5.874584 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875419 5.823867 20 C 4.716280 4.820085 2.436296 4.643588 6.140054 21 C 4.798657 2.529242 3.432115 6.006213 5.384728 22 C 3.914215 4.489165 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541436 7.011360 5.306236 3.583362 25 C 5.598203 3.471735 4.012747 6.513954 6.175297 26 C 6.157350 6.691164 8.309990 6.564068 4.720329 27 C 5.214332 5.781983 7.010289 5.352240 4.120681 28 C 7.350060 7.825174 9.412484 7.635525 5.970013 29 C 6.577110 7.061068 8.283004 6.617975 5.506421 30 C 7.530211 7.986257 9.400738 7.658885 6.298235 31 C 8.913864 9.322470 10.708517 8.970376 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159190 3.523911 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721826 3.918865 2.131424 3.557607 4.902521 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941351 2.862580 3.749751 6.234456 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458217 4.454669 4.800691 7.240612 7.035140 45 H 6.334896 6.869299 8.579238 6.860146 4.840880 46 H 4.563477 5.166519 6.154550 4.605454 3.714916 47 H 8.289809 8.737332 10.402408 8.606075 6.867347 48 H 7.047260 7.494780 8.532624 6.957094 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394964 4.195756 6.844030 4.125520 4.816340 22 C 6.639133 7.242884 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743036 1.474997 9.247840 9.114463 25 C 4.527836 4.169410 7.365617 5.127894 4.803177 26 C 9.115112 9.104217 2.508727 10.477584 10.471186 27 C 8.082060 7.508625 2.482249 9.381053 8.882706 28 C 10.308606 10.096285 3.779179 11.663067 11.475353 29 C 9.404230 8.678852 3.761690 10.685207 10.040844 30 C 10.438479 9.906801 4.267105 11.757774 11.281191 31 C 11.791813 11.131909 5.705548 13.095935 12.495374 32 H 2.764046 3.830457 4.316203 3.979251 4.793523 33 H 4.121999 4.472101 3.631377 5.449172 5.724150 34 H 2.942716 4.213792 4.647525 4.232425 5.214411 35 H 4.574239 3.785097 4.058064 5.594648 4.950628 36 H 3.412978 2.945403 5.332019 4.188498 3.798596 37 H 4.592678 4.580768 4.295304 5.549305 5.534435 38 H 3.968442 2.870967 4.904324 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325091 4.699108 7.065771 3.989979 5.210851 43 H 7.553112 8.277424 2.212197 8.898660 9.537211 44 H 5.402689 4.690319 8.109743 5.874959 5.208086 45 H 9.241004 9.497507 2.735849 10.605861 10.838471 46 H 7.309109 6.540171 2.667728 8.563901 7.903987 47 H 11.246879 11.131132 4.656919 12.609907 12.508633 48 H 9.742283 8.761505 4.632127 10.968199 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814933 0.000000 23 C 4.762536 8.816469 0.000000 24 C 7.899855 2.538231 9.763688 0.000000 25 C 2.088677 7.687370 5.226492 8.133908 0.000000 26 C 8.985713 3.027861 11.067652 1.400670 9.300709 27 C 8.054646 3.765413 9.706146 1.400365 7.938769 28 C 10.055043 4.409331 12.168895 2.421337 10.166396 29 C 9.230061 4.947537 10.940315 2.420662 8.932969 30 C 10.165373 5.206673 12.111587 2.792281 9.999253 31 C 11.424103 6.621079 13.388477 4.230741 11.113303 32 H 4.774782 4.233519 4.826068 5.696569 5.926725 33 H 3.249329 3.803001 6.104449 4.653481 3.886818 34 H 2.645641 4.415171 5.193472 5.933285 4.133565 35 H 6.317827 4.859052 5.719936 4.845698 6.504866 36 H 5.992166 5.799846 4.319983 6.366725 6.458005 37 H 6.879279 4.684982 5.937876 5.333975 7.534750 38 H 3.772074 5.613345 5.072849 5.600869 3.255329 39 H 4.693294 7.213740 3.374146 7.351668 4.260207 40 H 4.572976 8.508077 2.162195 9.974885 5.821319 41 H 5.656969 9.384784 2.140186 9.782836 5.324179 42 H 1.081181 6.834399 4.883678 8.236863 3.149607 43 H 7.532324 1.079745 9.785386 2.942395 8.471183 44 H 3.132568 8.540004 5.760979 8.749217 1.080316 45 H 9.138135 2.733511 11.313528 2.160887 9.675612 46 H 7.405585 4.024592 8.792393 2.144887 7.173925 47 H 10.932678 5.075905 13.164977 3.406416 11.105813 48 H 9.555019 5.889513 11.091885 3.405840 9.031029 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760555 4.917482 6.853102 6.159313 7.024230 34 H 6.967845 6.392513 8.195947 7.711690 8.523438 35 H 6.165436 4.640017 7.103101 5.822128 6.956035 36 H 7.644278 6.331744 8.697797 7.564943 8.663201 37 H 6.465372 5.532855 7.557282 6.772889 7.691342 38 H 6.941314 5.232792 7.797632 6.318448 7.526724 39 H 8.742539 6.938318 9.626659 8.016562 9.304288 40 H 11.146383 10.215084 12.380334 11.546067 12.563444 41 H 11.163745 9.421688 12.094709 10.501219 11.793718 42 H 9.252998 8.554413 10.402843 9.785271 10.644419 43 H 2.922141 4.302864 4.253105 5.302096 5.281334 44 H 9.922127 8.409878 10.686355 9.294048 10.398792 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348103 3.339765 0.000000 34 H 9.900882 2.572271 1.783362 0.000000 35 H 8.204480 3.061781 4.242458 4.689393 0.000000 36 H 9.946366 2.508469 4.738245 4.531342 1.778360 37 H 9.003851 2.491294 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551191 3.500765 3.436631 39 H 10.460690 4.280407 4.511957 4.671559 3.440652 40 H 13.928099 4.518467 6.127565 4.698530 6.484033 41 H 12.944106 5.765789 6.580098 6.222928 5.499924 42 H 11.950358 4.682612 3.642109 2.538436 6.704336 43 H 6.624268 5.171127 4.619710 5.177141 5.921571 44 H 11.423845 6.866481 4.775616 5.185165 7.119672 45 H 4.588547 6.831625 5.976354 6.978661 6.622318 46 H 4.604825 5.577369 4.406115 5.887846 3.796931 47 H 2.671638 8.955061 7.753297 9.039994 8.118694 48 H 2.672689 8.057875 6.640638 8.249653 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792833 0.000000 39 H 3.058460 4.609624 2.411440 0.000000 40 H 5.016273 6.225300 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217097 6.996830 4.581952 5.353534 4.200150 43 H 6.845622 5.663565 6.590811 8.268682 9.346258 44 H 7.142179 8.295275 3.774000 4.624573 6.596610 45 H 7.947796 6.665705 7.467769 9.247816 11.186742 46 H 5.509384 4.938284 4.305969 5.913605 9.449612 47 H 9.680465 8.464418 8.834284 10.687377 13.290139 48 H 7.817152 7.195424 6.406393 7.993924 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137057 0.000000 43 H 10.426376 7.483058 0.000000 44 H 5.531110 4.165461 9.326992 0.000000 45 H 11.601971 9.282970 2.275958 10.376340 0.000000 46 H 8.397908 7.972758 4.767857 7.614269 4.292868 47 H 13.148663 11.233788 4.712734 11.635824 2.464322 48 H 10.445785 10.201579 6.321607 9.276761 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187806909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 4.40D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000009 -0.000002977 -0.000001729 2 9 0.000000012 -0.000002315 -0.000000970 3 9 0.000000078 0.000001170 -0.000001156 4 8 -0.000000038 0.000001309 0.000000386 5 7 -0.000000262 -0.000001132 0.000002385 6 7 0.000000020 -0.000000172 -0.000001017 7 7 -0.000000195 0.000000158 0.000003273 8 7 -0.000000179 -0.000001076 0.000004089 9 7 -0.000000066 0.000002598 0.000001253 10 6 0.000000069 -0.000000014 -0.000000049 11 6 0.000000079 -0.000000376 -0.000001678 12 6 -0.000000028 -0.000001291 0.000001094 13 6 -0.000000010 0.000000318 -0.000000502 14 6 0.000000175 0.000000968 -0.000002817 15 6 0.000000163 -0.000001048 -0.000001451 16 6 0.000000056 -0.000000828 -0.000000769 17 6 0.000000049 0.000001826 -0.000000264 18 6 -0.000000053 -0.000001039 -0.000000937 19 6 0.000000017 -0.000000609 -0.000001118 20 6 0.000000060 0.000002128 -0.000000495 21 6 -0.000000120 -0.000001955 0.000002845 22 6 0.000000072 -0.000002717 -0.000001167 23 6 0.000000113 0.000000923 -0.000000869 24 6 0.000000022 -0.000000301 -0.000000472 25 6 -0.000000397 0.000000120 0.000004349 26 6 0.000000163 -0.000001018 -0.000000563 27 6 0.000000049 0.000001269 -0.000000091 28 6 -0.000000073 -0.000000298 -0.000000187 29 6 0.000000136 0.000001959 0.000000607 30 6 0.000000073 0.000001245 0.000000344 31 6 -0.000000203 0.000001974 0.000000951 32 1 0.000000140 -0.000001337 -0.000002214 33 1 -0.000000106 -0.000001333 0.000001458 34 1 -0.000000099 -0.000002457 0.000000549 35 1 0.000000191 0.000001931 -0.000002300 36 1 0.000000221 0.000001440 -0.000002988 37 1 0.000000260 0.000000661 -0.000003928 38 1 -0.000000074 0.000001494 0.000001542 39 1 0.000000065 0.000002765 0.000000092 40 1 0.000000076 -0.000001558 -0.000001388 41 1 0.000000077 0.000003294 -0.000000371 42 1 -0.000000230 -0.000002961 0.000002364 43 1 0.000000034 -0.000003565 -0.000001155 44 1 -0.000000312 0.000000995 0.000005157 45 1 0.000000019 -0.000002252 -0.000000945 46 1 0.000000028 0.000001823 0.000000110 47 1 -0.000000033 -0.000000914 -0.000000163 48 1 -0.000000030 0.000003178 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001473 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 0.000000047 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= 6.82D-12 DEPred=-8.39D-12 R=-8.13D-01 Trust test=-8.13D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.17422757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45042 0.54958 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 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 -0.00000 0.00000 -0.00000 2.08930 A54 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 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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=-6.017411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571574 2.611215 2 9 0 -3.549525 -0.897127 1.751077 3 9 0 -6.947292 -0.978520 -1.464778 4 8 0 -0.786409 0.288438 -1.238363 5 7 0 -2.180521 2.002256 0.773489 6 7 0 1.563256 -1.046938 0.241366 7 7 0 -1.974238 2.736714 -0.338697 8 7 0 -3.798871 3.473450 0.762266 9 7 0 8.678224 0.816128 -1.719460 10 6 0 -1.504053 -0.188474 -0.127708 11 6 0 -0.870762 -1.550159 0.279580 12 6 0 -1.369834 0.828201 1.031400 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778386 -2.495463 -0.920797 15 6 0 0.492171 -1.365274 0.895442 16 6 0 -3.933658 -0.749684 0.462335 17 6 0 -3.426573 -0.254422 -1.801822 18 6 0 2.659912 -0.941224 1.072560 19 6 0 -5.271457 -0.949376 0.170835 20 6 0 -4.760805 -0.446786 -2.148058 21 6 0 -3.278478 2.444670 1.407130 22 6 0 2.403260 -1.186814 2.393779 23 6 0 -5.659417 -0.790777 -1.151150 24 6 0 3.963369 -0.574836 0.487431 25 6 0 -2.968128 3.607885 -0.299676 26 6 0 5.148917 -0.668142 1.227464 27 6 0 4.018639 -0.123126 -0.836927 28 6 0 6.363540 -0.309329 0.665079 29 6 0 5.229486 0.236623 -1.409430 30 6 0 6.405821 0.145864 -0.657930 31 6 0 7.664670 0.517229 -1.246619 32 1 0 -1.528610 -1.982815 1.041202 33 1 0 -0.322142 1.130789 1.103930 34 1 0 -1.694222 0.405377 1.982313 35 1 0 -0.109019 -2.071961 -1.670129 36 1 0 -1.764321 -2.646630 -1.366329 37 1 0 -0.385594 -3.463921 -0.603908 38 1 0 -1.010270 1.228973 -1.350743 39 1 0 -2.700458 0.008094 -2.562257 40 1 0 -5.980416 -1.215603 0.944458 41 1 0 -5.107673 -0.334442 -3.168012 42 1 0 -3.645442 1.993839 2.318745 43 1 0 3.080922 -1.154948 3.233784 44 1 0 -3.090138 4.364763 -1.060814 45 1 0 5.128714 -1.036415 2.247645 46 1 0 3.098642 -0.057560 -1.406034 47 1 0 7.280442 -0.384464 1.238731 48 1 0 5.271319 0.588726 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541213 4.239943 6.293879 0.000000 5 N 4.970446 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333122 8.680151 3.081193 4.857634 7 N 5.886845 4.478112 6.308905 2.866076 1.348681 8 N 7.036564 4.487970 5.890019 4.818895 2.187143 9 N 9.348777 12.825666 15.730301 9.491533 11.204198 10 C 3.804040 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567240 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168068 6.375925 2.801966 5.006602 15 C 1.746457 4.157713 7.814462 2.987081 4.300979 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246554 9.936691 4.327766 5.673034 19 C 6.521847 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603380 21 C 5.810723 3.370367 5.781547 4.225917 1.342661 22 C 1.716613 5.994383 10.117542 5.053989 5.814341 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625237 11.091285 5.126793 6.668630 25 C 7.005982 4.983848 6.182744 4.081637 2.085677 26 C 4.704224 8.717195 12.396078 6.497956 7.813948 27 C 4.970672 8.035791 11.017147 4.839320 6.748354 28 C 6.078994 9.989682 13.496753 7.423085 8.851902 29 C 6.288891 9.399214 12.237383 6.018550 7.924065 30 C 6.759238 10.295632 13.424636 7.217022 8.900585 31 C 8.193567 11.693791 14.689938 8.454180 10.159426 32 H 2.793053 2.401403 6.053979 3.302403 4.046907 33 H 3.272985 3.866166 7.412156 2.532081 2.078995 34 H 3.201763 2.278626 6.433688 3.348215 2.061011 35 H 4.394179 4.992190 6.928186 2.493344 5.182821 36 H 4.823987 3.995739 5.445683 3.096339 5.134607 37 H 3.898094 4.705831 7.069242 3.826667 5.915918 38 H 5.159403 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344114 3.920997 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437261 42 H 5.662987 2.947734 5.835424 4.871907 2.129291 43 H 2.453563 6.799096 11.075769 6.086025 6.610883 44 H 7.964198 5.983749 6.602386 4.685629 3.126261 45 H 4.431681 8.693550 12.633897 6.992579 8.051806 46 H 4.896167 7.407452 10.088231 3.904030 6.071468 47 H 6.783164 10.854193 14.494491 8.465394 9.768455 48 H 7.114331 9.875750 12.356788 6.181905 8.235070 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911925 12.996085 0.000000 10 C 3.206488 2.970238 4.412248 10.354790 0.000000 11 C 2.485787 4.469587 5.834677 10.038855 1.555997 12 C 3.569777 2.425880 3.601389 10.417813 1.547634 13 C 4.644312 3.297050 4.152882 11.783487 1.531777 14 C 2.988668 5.398572 6.898113 10.051466 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509378 4.078720 4.235917 12.894633 2.562437 17 C 5.449871 3.632754 4.539844 12.152323 2.550115 18 C 1.380113 6.082288 7.829528 6.863216 4.398396 19 C 6.835773 4.971774 4.698904 14.187452 3.855052 20 C 6.786993 4.601458 4.976300 13.505041 3.841220 21 C 6.082163 2.198692 1.321003 12.465570 3.526720 22 C 2.314747 6.482514 7.927567 7.765673 4.756225 23 C 7.360144 5.165638 5.030549 14.438596 4.321718 24 C 2.458449 6.848652 8.758798 5.388414 5.515468 25 C 6.518707 1.322224 1.354964 12.060150 4.072521 26 C 3.738026 8.048928 9.870770 4.831504 6.806510 27 C 2.836379 6.658941 8.752499 4.834542 5.568428 28 C 4.875072 8.933337 10.844053 3.508624 7.908359 29 C 4.220652 7.700037 9.833847 3.510803 6.867611 30 C 5.067736 8.777232 10.827074 2.596135 7.934672 31 C 6.472092 9.932723 12.007816 1.157675 9.263664 32 H 3.327948 4.937273 5.916310 10.937769 2.141638 33 H 3.006865 2.718380 4.206238 9.438068 2.157383 34 H 3.968787 3.301610 3.915499 11.020865 2.200229 35 H 2.738794 5.326830 7.091061 9.249817 2.805835 36 H 4.026968 5.484569 6.791591 11.007368 2.764861 37 H 3.217812 6.406404 7.851371 10.085438 3.493748 38 H 3.786504 2.055907 4.156776 9.704293 1.936180 39 H 5.210821 3.594020 4.926222 11.438427 2.719753 40 H 7.578243 5.772067 5.174896 15.036625 4.716180 41 H 7.525477 5.220674 5.626731 13.909460 4.717079 42 H 6.379056 3.225955 2.153002 13.021784 3.915758 43 H 3.357013 7.311792 8.652284 7.729784 5.766775 44 H 7.255084 2.101720 2.149503 12.309385 4.911040 45 H 4.091180 8.448526 10.111726 5.636387 7.096119 46 H 2.459716 5.889082 8.046443 5.656262 4.778709 47 H 5.841218 9.893389 11.741453 3.485127 8.892296 48 H 4.856239 7.842354 10.040244 3.488462 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401296 5.874584 4.267437 2.215918 19 C 4.442846 4.372987 2.449217 4.875421 5.823867 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798658 2.529243 3.432118 6.006215 5.384727 22 C 3.914215 4.489164 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175276 6.508503 24 C 4.935917 5.541432 7.011359 5.306237 3.583362 25 C 5.598204 3.471736 4.012751 6.513955 6.175296 26 C 6.157350 6.691157 8.309988 6.564072 4.720330 27 C 5.214331 5.781981 7.010288 5.352239 4.120681 28 C 7.350061 7.825167 9.412482 7.635528 5.970014 29 C 6.577110 7.061065 8.283003 6.617974 5.506420 30 C 7.530211 7.986252 9.400736 7.658886 6.298234 31 C 8.913864 9.322463 10.708515 8.970377 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746037 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163579 5.044022 3.425809 5.672595 6.474502 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941352 2.862580 3.749753 6.234458 5.516274 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458218 4.454669 4.800695 7.240615 7.035140 45 H 6.334897 6.869291 8.579237 6.860151 4.840881 46 H 4.563476 5.166520 6.154550 4.605450 3.714916 47 H 8.289810 8.737323 10.402405 8.606079 6.867348 48 H 7.047258 7.494778 8.532623 6.957092 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394966 4.195760 6.844026 4.125523 4.816344 22 C 6.639133 7.242884 1.368139 7.993693 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247839 9.114462 25 C 4.527838 4.169416 7.365613 5.127897 4.803183 26 C 9.115110 9.104216 2.508727 10.477583 10.471185 27 C 8.082059 7.508624 2.482249 9.381053 8.882705 28 C 10.308604 10.096283 3.779179 11.663065 11.475351 29 C 9.404229 8.678851 3.761690 10.685206 10.040843 30 C 10.438478 9.906800 4.267105 11.757772 11.281190 31 C 11.791811 11.131907 5.705548 13.095934 12.495373 32 H 2.764047 3.830456 4.316203 3.979251 4.793522 33 H 4.121998 4.472102 3.631373 5.449171 5.724150 34 H 2.942715 4.213792 4.647523 4.232425 5.214410 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412981 2.945402 5.332019 4.188502 3.798596 37 H 4.592680 4.580768 4.295306 5.549308 5.534435 38 H 3.968442 2.870967 4.904323 5.021764 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325094 4.699111 7.065767 3.989982 5.210855 43 H 7.553112 8.277424 2.212197 8.898660 9.537211 44 H 5.402692 4.690325 8.109738 5.874963 5.208093 45 H 9.241003 9.497506 2.735849 10.605860 10.838471 46 H 7.309109 6.540171 2.667728 8.563901 7.903986 47 H 11.246876 11.131130 4.656919 12.609905 12.508632 48 H 9.742282 8.761504 4.632127 10.968198 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762539 8.816469 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687369 5.226497 8.133901 0.000000 26 C 8.985703 3.027861 11.067652 1.400670 9.300698 27 C 8.054643 3.765414 9.706145 1.400365 7.938765 28 C 10.055032 4.409331 12.168894 2.421337 10.166383 29 C 9.230056 4.947537 10.940314 2.420662 8.932964 30 C 10.165364 5.206674 12.111586 2.792281 9.999242 31 C 11.424093 6.621080 13.388476 4.230741 11.113291 32 H 4.774784 4.233519 4.826068 5.696569 5.926727 33 H 3.249328 3.803000 6.104449 4.653476 3.886818 34 H 2.645641 4.415171 5.193471 5.933281 4.133565 35 H 6.317828 4.859051 5.719938 4.845698 6.504867 36 H 5.992169 5.799846 4.319984 6.366726 6.458008 37 H 6.879280 4.684982 5.937877 5.333977 7.534752 38 H 3.772075 5.613346 5.072849 5.600866 3.255330 39 H 4.693298 7.213739 3.374146 7.351667 4.260213 40 H 4.572978 8.508077 2.162195 9.974884 5.821321 41 H 5.656973 9.384784 2.140186 9.782836 5.324186 42 H 1.081181 6.834397 4.883682 8.236857 3.149607 43 H 7.532322 1.079745 9.785386 2.942396 8.471182 44 H 3.132568 8.540002 5.760985 8.749210 1.080316 45 H 9.138123 2.733510 11.313528 2.160887 9.675599 46 H 7.405586 4.024593 8.792393 2.144887 7.173926 47 H 10.932665 5.075905 13.164976 3.406416 11.105798 48 H 9.555016 5.889514 11.091884 3.405840 9.031025 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144736 8.076389 7.523521 8.388892 33 H 5.760547 4.917480 6.853093 6.159309 7.024223 34 H 6.967839 6.392511 8.195940 7.711688 8.523433 35 H 6.165439 4.640015 7.103104 5.822127 6.956036 36 H 7.644281 6.331743 8.697800 7.564942 8.663202 37 H 6.465378 5.532854 7.557287 6.772888 7.691345 38 H 6.941309 5.232791 7.797627 6.318446 7.526720 39 H 8.742537 6.938317 9.626657 8.016561 9.304287 40 H 11.146382 10.215083 12.380332 11.546066 12.563443 41 H 11.163745 9.421687 12.094708 10.501219 11.793717 42 H 9.252988 8.554411 10.402833 9.785267 10.644411 43 H 2.922140 4.302866 4.253105 5.302097 5.281335 44 H 9.922115 8.409874 10.686341 9.294042 10.398781 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348096 3.339765 0.000000 34 H 9.900877 2.572271 1.783362 0.000000 35 H 8.204480 3.061781 4.242456 4.689393 0.000000 36 H 9.946367 2.508469 4.738244 4.531343 1.778360 37 H 9.003854 2.491294 4.902255 4.834513 1.775070 38 H 8.704711 4.038027 2.551192 3.500766 3.436630 39 H 10.460688 4.280405 4.511957 4.671559 3.440651 40 H 13.928097 4.518468 6.127564 4.698529 6.484035 41 H 12.944105 5.765788 6.580099 6.222928 5.499925 42 H 11.950349 4.682614 3.642108 2.538436 6.704337 43 H 6.624269 5.171127 4.619709 5.177141 5.921570 44 H 11.423832 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831627 5.976344 6.978654 6.622322 46 H 4.604824 5.577367 4.406116 5.887847 3.796926 47 H 2.671638 8.955062 7.753287 9.039987 8.118698 48 H 2.672689 8.057874 6.640636 8.249652 6.050693 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058457 4.609622 2.411441 0.000000 40 H 5.016276 6.225303 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217101 6.996832 4.581953 5.353537 4.200152 43 H 6.845621 5.663565 6.590813 8.268682 9.346257 44 H 7.142182 8.295277 3.774002 4.624580 6.596613 45 H 7.947801 6.665713 7.467764 9.247815 11.186740 46 H 5.509380 4.938279 4.305970 5.913605 9.449612 47 H 9.680469 8.464425 8.834278 10.687375 13.290137 48 H 7.817149 7.195421 6.406392 7.993922 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137061 0.000000 43 H 10.426376 7.483056 0.000000 44 H 5.531118 4.165461 9.326991 0.000000 45 H 11.601971 9.282958 2.275955 10.376326 0.000000 46 H 8.397907 7.972759 4.767859 7.614271 4.292868 47 H 13.148662 11.233775 4.712733 11.635807 2.464322 48 H 10.445784 10.201576 6.321609 9.276757 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187829499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 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 0.000000037 -0.000002967 -0.000001722 2 9 0.000000034 -0.000002340 -0.000000983 3 9 0.000000110 0.000001163 -0.000001153 4 8 0.000000014 0.000001354 0.000000432 5 7 -0.000000233 -0.000001139 0.000002447 6 7 0.000000019 -0.000000221 -0.000001101 7 7 -0.000000067 0.000000270 0.000003216 8 7 -0.000000227 -0.000001304 0.000004012 9 7 -0.000000039 0.000002573 0.000001239 10 6 0.000000032 0.000000013 -0.000000116 11 6 0.000000114 -0.000000417 -0.000001703 12 6 -0.000000056 -0.000001326 0.000001055 13 6 0.000000036 0.000000355 -0.000000409 14 6 0.000000183 0.000000969 -0.000002805 15 6 0.000000122 -0.000001021 -0.000001415 16 6 0.000000003 -0.000000849 -0.000000770 17 6 0.000000012 0.000001847 -0.000000300 18 6 -0.000000033 -0.000001098 -0.000000905 19 6 0.000000047 -0.000000628 -0.000001114 20 6 0.000000045 0.000002135 -0.000000478 21 6 -0.000000234 -0.000001804 0.000002898 22 6 0.000000033 -0.000002646 -0.000001127 23 6 0.000000090 0.000000908 -0.000000897 24 6 0.000000037 -0.000000294 -0.000000445 25 6 -0.000000427 0.000000136 0.000004393 26 6 0.000000193 -0.000001094 -0.000000526 27 6 0.000000052 0.000001358 -0.000000101 28 6 -0.000000008 -0.000000301 -0.000000367 29 6 0.000000258 0.000002026 0.000000658 30 6 0.000000135 0.000001249 0.000000328 31 6 -0.000000383 0.000001933 0.000001038 32 1 0.000000109 -0.000001339 -0.000002207 33 1 -0.000000085 -0.000001315 0.000001437 34 1 -0.000000092 -0.000002469 0.000000571 35 1 0.000000182 0.000001925 -0.000002292 36 1 0.000000211 0.000001438 -0.000002990 37 1 0.000000256 0.000000665 -0.000003920 38 1 -0.000000088 0.000001507 0.000001549 39 1 0.000000053 0.000002784 0.000000087 40 1 0.000000078 -0.000001571 -0.000001404 41 1 0.000000081 0.000003302 -0.000000361 42 1 -0.000000204 -0.000002980 0.000002344 43 1 0.000000025 -0.000003555 -0.000001162 44 1 -0.000000300 0.000000964 0.000005148 45 1 0.000000007 -0.000002302 -0.000000979 46 1 -0.000000017 0.000001876 0.000000128 47 1 -0.000000058 -0.000000980 -0.000000185 48 1 -0.000000056 0.000003212 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001477 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 0.000000079 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= -4.73D-11 DEPred=-6.02D-12 R= 7.86D+00 Trust test= 7.86D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.02866303D-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: 0.41448 0.58552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000005 0.000004 NO Predicted change in Energy=-6.317688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571566 2.611217 2 9 0 -3.549525 -0.897130 1.751076 3 9 0 -6.947289 -0.978526 -1.464782 4 8 0 -0.786409 0.288442 -1.238360 5 7 0 -2.180527 2.002257 0.773491 6 7 0 1.563257 -1.046935 0.241367 7 7 0 -1.974245 2.736716 -0.338696 8 7 0 -3.798881 3.473447 0.762267 9 7 0 8.678228 0.816114 -1.719464 10 6 0 -1.504054 -0.188471 -0.127706 11 6 0 -0.870761 -1.550155 0.279582 12 6 0 -1.369837 0.828204 1.031402 13 6 0 -2.977506 -0.400396 -0.488771 14 6 0 -0.778384 -2.495459 -0.920795 15 6 0 0.492172 -1.365269 0.895443 16 6 0 -3.933658 -0.749686 0.462333 17 6 0 -3.426572 -0.254420 -1.801822 18 6 0 2.659913 -0.941221 1.072560 19 6 0 -5.271456 -0.949380 0.170832 20 6 0 -4.760803 -0.446786 -2.148060 21 6 0 -3.278485 2.444668 1.407132 22 6 0 2.403261 -1.186807 2.393780 23 6 0 -5.659415 -0.790780 -1.151153 24 6 0 3.963371 -0.574836 0.487431 25 6 0 -2.968137 3.607884 -0.299674 26 6 0 5.148919 -0.668147 1.227462 27 6 0 4.018641 -0.123123 -0.836926 28 6 0 6.363543 -0.309337 0.665076 29 6 0 5.229489 0.236623 -1.409430 30 6 0 6.405824 0.145858 -0.657932 31 6 0 7.664673 0.517219 -1.246622 32 1 0 -1.528608 -1.982812 1.041204 33 1 0 -0.322146 1.130794 1.103933 34 1 0 -1.694225 0.405379 1.982314 35 1 0 -0.109017 -2.071957 -1.670128 36 1 0 -1.764319 -2.646628 -1.366327 37 1 0 -0.385591 -3.463917 -0.603907 38 1 0 -1.010272 1.228977 -1.350741 39 1 0 -2.700456 0.008098 -2.562257 40 1 0 -5.980415 -1.215609 0.944454 41 1 0 -5.107671 -0.334442 -3.168014 42 1 0 -3.645448 1.993836 2.318746 43 1 0 3.080923 -1.154940 3.233784 44 1 0 -3.090149 4.364761 -1.060813 45 1 0 5.128716 -1.036422 2.247642 46 1 0 3.098644 -0.057554 -1.406032 47 1 0 7.280446 -0.384477 1.238727 48 1 0 5.271322 0.588727 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970444 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333123 8.680151 3.081194 4.857638 7 N 5.886844 4.478112 6.308903 2.866076 1.348681 8 N 7.036563 4.487969 5.890016 4.818895 2.187143 9 N 9.348776 12.825669 15.730301 9.491536 11.204209 10 C 3.804039 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567239 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168066 6.375923 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246555 9.936691 4.327766 5.673039 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810721 3.370367 5.781546 4.225917 1.342661 22 C 1.716613 5.994384 10.117543 5.053988 5.814343 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625240 11.091285 5.126794 6.668637 25 C 7.005981 4.983847 6.182740 4.081637 2.085677 26 C 4.704224 8.717198 12.396079 6.497958 7.813957 27 C 4.970672 8.035793 11.017147 4.839322 6.748360 28 C 6.078994 9.989686 13.496754 7.423088 8.851913 29 C 6.288891 9.399217 12.237384 6.018553 7.924073 30 C 6.759238 10.295636 13.424637 7.217024 8.900596 31 C 8.193567 11.693794 14.689938 8.454182 10.159437 32 H 2.793054 2.401402 6.053979 3.302403 4.046906 33 H 3.272983 3.866167 7.412156 2.532081 2.078995 34 H 3.201762 2.278627 6.433689 3.348215 2.061011 35 H 4.394180 4.992188 6.928183 2.493344 5.182822 36 H 4.823988 3.995736 5.445680 3.096340 5.134607 37 H 3.898095 4.705828 7.069241 3.826668 5.915918 38 H 5.159401 4.537555 6.335160 0.973319 2.545549 39 H 6.413111 4.488340 4.495939 2.344115 3.920996 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662986 2.947734 5.835424 4.871907 2.129291 43 H 2.453563 6.799098 11.075770 6.086024 6.610885 44 H 7.964197 5.983748 6.602381 4.685628 3.126261 45 H 4.431680 8.693552 12.633897 6.992581 8.051815 46 H 4.896167 7.407453 10.088231 3.904031 6.071473 47 H 6.783164 10.854197 14.494492 8.465396 9.768467 48 H 7.114331 9.875753 12.356789 6.181907 8.235078 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911939 12.996101 0.000000 10 C 3.206489 2.970238 4.412247 10.354793 0.000000 11 C 2.485787 4.469587 5.834676 10.038854 1.555997 12 C 3.569781 2.425880 3.601389 10.417822 1.547634 13 C 4.644313 3.297048 4.152880 11.783490 1.531777 14 C 2.988667 5.398572 6.898111 10.051462 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533102 16 C 5.509379 4.078718 4.235916 12.894636 2.562437 17 C 5.449871 3.632752 4.539841 12.152325 2.550115 18 C 1.380113 6.082293 7.829533 6.863216 4.398397 19 C 6.835773 4.971772 4.698902 14.187454 3.855052 20 C 6.786993 4.601455 4.976296 13.505042 3.841220 21 C 6.082167 2.198692 1.321003 12.465583 3.526720 22 C 2.314747 6.482516 7.927570 7.765673 4.756225 23 C 7.360144 5.165636 5.030546 14.438597 4.321718 24 C 2.458449 6.848660 8.758806 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060166 4.072520 26 C 3.738025 8.048938 9.870781 4.831503 6.806513 27 C 2.836380 6.658948 8.752507 4.834542 5.568430 28 C 4.875072 8.933348 10.844066 3.508623 7.908362 29 C 4.220652 7.700047 9.833858 3.510802 6.867614 30 C 5.067736 8.777244 10.827086 2.596134 7.934676 31 C 6.472091 9.932736 12.007830 1.157675 9.263667 32 H 3.327948 4.937272 5.916309 10.937768 2.141638 33 H 3.006870 2.718381 4.206239 9.438078 2.157383 34 H 3.968791 3.301610 3.915499 11.020873 2.200229 35 H 2.738793 5.326830 7.091060 9.249815 2.805835 36 H 4.026967 5.484568 6.791588 11.007365 2.764861 37 H 3.217810 6.406404 7.851369 10.085432 3.493748 38 H 3.786506 2.055908 4.156776 9.704300 1.936180 39 H 5.210821 3.594017 4.926219 11.438429 2.719753 40 H 7.578243 5.772066 5.174895 15.036627 4.716180 41 H 7.525477 5.220671 5.626727 13.909460 4.717079 42 H 6.379060 3.225955 2.153002 13.021796 3.915758 43 H 3.357013 7.311794 8.652287 7.729783 5.766775 44 H 7.255089 2.101720 2.149503 12.309403 4.911039 45 H 4.091179 8.448537 10.111738 5.636386 7.096121 46 H 2.459718 5.889087 8.046448 5.656262 4.778711 47 H 5.841218 9.893402 11.741468 3.485127 8.892300 48 H 4.856239 7.842363 10.040254 3.488462 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401300 5.874585 4.267436 2.215918 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716280 4.820086 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432117 6.006214 5.384728 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055182 5.077907 2.789944 5.175274 6.508503 24 C 4.935917 5.541437 7.011361 5.306236 3.583362 25 C 5.598204 3.471736 4.012749 6.513955 6.175297 26 C 6.157350 6.691164 8.309990 6.564069 4.720329 27 C 5.214332 5.781986 7.010290 5.352238 4.120681 28 C 7.350061 7.825175 9.412484 7.635525 5.970014 29 C 6.577110 7.061071 8.283005 6.617973 5.506421 30 C 7.530211 7.986259 9.400739 7.658883 6.298234 31 C 8.913864 9.322471 10.708517 8.970374 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163578 5.044022 3.425809 5.672592 6.474502 41 H 5.596006 5.740927 3.423491 5.335046 6.995179 42 H 4.941352 2.862580 3.749753 6.234458 5.516274 43 H 4.949678 5.347206 7.150617 5.826815 3.494812 44 H 6.458217 4.454669 4.800692 7.240614 7.035141 45 H 6.334896 6.869298 8.579238 6.860147 4.840881 46 H 4.563477 5.166523 6.154551 4.605451 3.714916 47 H 8.289809 8.737332 10.402408 8.606075 6.867347 48 H 7.047259 7.494783 8.532625 6.957092 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394966 4.195758 6.844030 4.125522 4.816343 22 C 6.639134 7.242884 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743036 1.474997 9.247840 9.114462 25 C 4.527836 4.169412 7.365618 5.127895 4.803179 26 C 9.115112 9.104217 2.508727 10.477584 10.471186 27 C 8.082061 7.508625 2.482249 9.381054 8.882706 28 C 10.308606 10.096284 3.779179 11.663067 11.475352 29 C 9.404231 8.678852 3.761690 10.685208 10.040844 30 C 10.438480 9.906801 4.267105 11.757774 11.281190 31 C 11.791813 11.131909 5.705548 13.095935 12.495373 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121999 4.472101 3.631378 5.449172 5.724150 34 H 2.942716 4.213792 4.647526 4.232425 5.214411 35 H 4.574239 3.785095 4.058064 5.594647 4.950627 36 H 3.412978 2.945403 5.332018 4.188498 3.798595 37 H 4.592679 4.580768 4.295304 5.549306 5.534435 38 H 3.968442 2.870966 4.904325 5.021764 4.184541 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325094 4.699111 7.065771 3.989983 5.210855 43 H 7.553113 8.277424 2.212197 8.898661 9.537211 44 H 5.402690 4.690321 8.109744 5.874960 5.208088 45 H 9.241005 9.497507 2.735849 10.605861 10.838471 46 H 7.309111 6.540171 2.667728 8.563902 7.903987 47 H 11.246879 11.131131 4.656919 12.609907 12.508632 48 H 9.742285 8.761505 4.632127 10.968200 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762538 8.816469 0.000000 24 C 7.899856 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226493 8.133910 0.000000 26 C 8.985713 3.027861 11.067653 1.400670 9.300709 27 C 8.054650 3.765413 9.706146 1.400365 7.938773 28 C 10.055043 4.409332 12.168895 2.421337 10.166397 29 C 9.230065 4.947537 10.940315 2.420662 8.932974 30 C 10.165375 5.206674 12.111587 2.792281 9.999256 31 C 11.424105 6.621079 13.388477 4.230740 11.113306 32 H 4.774783 4.233519 4.826068 5.696569 5.926726 33 H 3.249328 3.803002 6.104449 4.653483 3.886818 34 H 2.645641 4.415173 5.193472 5.933286 4.133565 35 H 6.317828 4.859052 5.719936 4.845697 6.504867 36 H 5.992167 5.799846 4.319982 6.366724 6.458006 37 H 6.879280 4.684981 5.937875 5.333974 7.534751 38 H 3.772076 5.613346 5.072848 5.600869 3.255330 39 H 4.693296 7.213739 3.374146 7.351667 4.260210 40 H 4.572978 8.508078 2.162195 9.974885 5.821319 41 H 5.656972 9.384784 2.140186 9.782836 5.324181 42 H 1.081181 6.834399 4.883682 8.236864 3.149607 43 H 7.532324 1.079745 9.785387 2.942396 8.471184 44 H 3.132568 8.540004 5.760981 8.749218 1.080316 45 H 9.138133 2.733510 11.313528 2.160887 9.675610 46 H 7.405590 4.024592 8.792393 2.144887 7.173931 47 H 10.932677 5.075905 13.164977 3.406416 11.105813 48 H 9.555024 5.889513 11.091885 3.405840 9.031036 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760555 4.917486 6.853102 6.159317 7.024232 34 H 6.967846 6.392516 8.195948 7.711693 8.523440 35 H 6.165436 4.640015 7.103101 5.822126 6.956033 36 H 7.644278 6.331743 8.697797 7.564942 8.663200 37 H 6.465372 5.532852 7.557281 6.772886 7.691340 38 H 6.941314 5.232795 7.797633 6.318451 7.526726 39 H 8.742538 6.938318 9.626658 8.016562 9.304288 40 H 11.146384 10.215085 12.380335 11.546068 12.563445 41 H 11.163745 9.421687 12.094708 10.501219 11.793717 42 H 9.252997 8.554417 10.402843 9.785275 10.644421 43 H 2.922141 4.302865 4.253105 5.302096 5.281335 44 H 9.922127 8.409882 10.686355 9.294053 10.398795 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348105 3.339765 0.000000 34 H 9.900884 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242458 4.689393 0.000000 36 H 9.946364 2.508469 4.738245 4.531342 1.778360 37 H 9.003848 2.491295 4.902256 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500766 3.436631 39 H 10.460689 4.280407 4.511957 4.671559 3.440651 40 H 13.928099 4.518467 6.127565 4.698530 6.484032 41 H 12.944105 5.765790 6.580099 6.222928 5.499923 42 H 11.950360 4.682613 3.642108 2.538436 6.704337 43 H 6.624268 5.171127 4.619711 5.177143 5.921570 44 H 11.423848 6.866482 4.775616 5.185165 7.119673 45 H 4.588547 6.831626 5.976353 6.978661 6.622319 46 H 4.604824 5.577369 4.406120 5.887851 3.796927 47 H 2.671638 8.955061 7.753297 9.039995 8.118694 48 H 2.672688 8.057874 6.640643 8.249657 6.050693 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058459 4.609624 2.411440 0.000000 40 H 5.016272 6.225300 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747151 2.505785 4.295408 42 H 6.217099 6.996831 4.581954 5.353537 4.200153 43 H 6.845621 5.663565 6.590812 8.268682 9.346259 44 H 7.142180 8.295276 3.774002 4.624576 6.596611 45 H 7.947797 6.665707 7.467768 9.247816 11.186742 46 H 5.509382 4.938279 4.305973 5.913605 9.449613 47 H 9.680466 8.464418 8.834284 10.687376 13.290139 48 H 7.817149 7.195419 6.406397 7.993923 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426376 7.483058 0.000000 44 H 5.531112 4.165461 9.326993 0.000000 45 H 11.601971 9.282967 2.275957 10.376338 0.000000 46 H 8.397907 7.972763 4.767858 7.614276 4.292868 47 H 13.148662 11.233787 4.712734 11.635823 2.464322 48 H 10.445784 10.201584 6.321608 9.276769 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186593303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3003 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3484 2675. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000013 -0.000003006 -0.000001705 2 9 0.000000022 -0.000002318 -0.000000986 3 9 0.000000070 0.000001177 -0.000001155 4 8 -0.000000024 0.000001369 0.000000424 5 7 -0.000000266 -0.000001113 0.000002353 6 7 0.000000081 -0.000000175 -0.000001014 7 7 -0.000000149 0.000000183 0.000003280 8 7 -0.000000272 -0.000001153 0.000004106 9 7 -0.000000072 0.000002627 0.000001257 10 6 0.000000019 0.000000008 -0.000000085 11 6 0.000000083 -0.000000381 -0.000001693 12 6 -0.000000062 -0.000001303 0.000001055 13 6 -0.000000006 0.000000333 -0.000000439 14 6 0.000000185 0.000000971 -0.000002816 15 6 0.000000135 -0.000001039 -0.000001453 16 6 0.000000068 -0.000000832 -0.000000803 17 6 0.000000056 0.000001821 -0.000000246 18 6 0.000000009 -0.000001057 -0.000000952 19 6 0.000000031 -0.000000603 -0.000001100 20 6 0.000000067 0.000002128 -0.000000498 21 6 -0.000000127 -0.000001917 0.000002893 22 6 0.000000071 -0.000002662 -0.000001222 23 6 0.000000098 0.000000913 -0.000000882 24 6 0.000000027 -0.000000306 -0.000000461 25 6 -0.000000303 0.000000096 0.000004320 26 6 -0.000000001 -0.000001068 -0.000000557 27 6 -0.000000023 0.000001230 0.000000045 28 6 -0.000000074 -0.000000389 0.000000047 29 6 -0.000000118 0.000001992 0.000000466 30 6 -0.000000039 0.000001225 0.000000406 31 6 0.000000202 0.000002049 0.000000764 32 1 0.000000119 -0.000001348 -0.000002207 33 1 -0.000000112 -0.000001328 0.000001444 34 1 -0.000000088 -0.000002464 0.000000559 35 1 0.000000181 0.000001920 -0.000002290 36 1 0.000000220 0.000001439 -0.000002988 37 1 0.000000260 0.000000658 -0.000003923 38 1 -0.000000064 0.000001486 0.000001544 39 1 0.000000045 0.000002759 0.000000089 40 1 0.000000069 -0.000001557 -0.000001394 41 1 0.000000075 0.000003293 -0.000000369 42 1 -0.000000222 -0.000002971 0.000002361 43 1 0.000000018 -0.000003560 -0.000001165 44 1 -0.000000314 0.000000998 0.000005146 45 1 0.000000032 -0.000002258 -0.000000987 46 1 0.000000044 0.000001844 0.000000119 47 1 0.000000037 -0.000000928 -0.000000161 48 1 -0.000000004 0.000003220 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001474 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 0.000000028 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= 6.18D-11 DEPred=-6.32D-12 R=-9.79D+00 Trust test=-9.79D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.01349332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84110 0.15890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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-3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 0.00000 -0.00000 0.00000 0.00000 -3.12532 D87 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95275 -0.00000 -0.00000 0.00000 -0.00000 -2.95275 D90 0.18920 -0.00000 -0.00000 0.00000 0.00000 0.18920 D91 0.19861 -0.00000 -0.00000 0.00000 0.00000 0.19861 D92 -2.94262 0.00000 -0.00000 0.00000 0.00000 -2.94262 D93 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 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D116 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.040945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571575 2.611215 2 9 0 -3.549524 -0.897126 1.751078 3 9 0 -6.947292 -0.978519 -1.464775 4 8 0 -0.786409 0.288436 -1.238364 5 7 0 -2.180520 2.002256 0.773487 6 7 0 1.563256 -1.046938 0.241367 7 7 0 -1.974236 2.736714 -0.338700 8 7 0 -3.798871 3.473450 0.762261 9 7 0 8.678223 0.816131 -1.719458 10 6 0 -1.504053 -0.188475 -0.127708 11 6 0 -0.870762 -1.550159 0.279580 12 6 0 -1.369833 0.828201 1.031398 13 6 0 -2.977507 -0.400398 -0.488771 14 6 0 -0.778386 -2.495464 -0.920796 15 6 0 0.492171 -1.365275 0.895442 16 6 0 -3.933658 -0.749684 0.462336 17 6 0 -3.426574 -0.254423 -1.801821 18 6 0 2.659912 -0.941225 1.072560 19 6 0 -5.271457 -0.949375 0.170837 20 6 0 -4.760806 -0.446786 -2.148057 21 6 0 -3.278478 2.444670 1.407127 22 6 0 2.403260 -1.186814 2.393779 23 6 0 -5.659418 -0.790776 -1.151148 24 6 0 3.963369 -0.574837 0.487432 25 6 0 -2.968127 3.607884 -0.299679 26 6 0 5.148917 -0.668148 1.227462 27 6 0 4.018638 -0.123120 -0.836924 28 6 0 6.363541 -0.309334 0.665078 29 6 0 5.229485 0.236630 -1.409427 30 6 0 6.405820 0.145866 -0.657929 31 6 0 7.664669 0.517232 -1.246618 32 1 0 -1.528610 -1.982815 1.041203 33 1 0 -0.322141 1.130789 1.103928 34 1 0 -1.694221 0.405378 1.982312 35 1 0 -0.109019 -2.071963 -1.670129 36 1 0 -1.764321 -2.646632 -1.366328 37 1 0 -0.385594 -3.463922 -0.603907 38 1 0 -1.010269 1.228972 -1.350744 39 1 0 -2.700459 0.008093 -2.562257 40 1 0 -5.980415 -1.215601 0.944460 41 1 0 -5.107675 -0.334443 -3.168010 42 1 0 -3.645443 1.993839 2.318741 43 1 0 3.080922 -1.154949 3.233784 44 1 0 -3.090136 4.364762 -1.060819 45 1 0 5.128715 -1.036425 2.247641 46 1 0 3.098640 -0.057550 -1.406030 47 1 0 7.280443 -0.384473 1.238729 48 1 0 5.271317 0.588739 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970447 3.352055 6.051194 2.988020 0.000000 6 N 2.561594 5.333121 8.680152 3.081193 4.857633 7 N 5.886846 4.478113 6.308906 2.866076 1.348681 8 N 7.036565 4.487969 5.890015 4.818894 2.187143 9 N 9.348777 12.825664 15.730301 9.491532 11.204194 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347737 2.385729 3.818254 12 C 3.567241 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168069 6.375927 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300978 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327767 5.673034 19 C 6.521846 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810724 3.370366 5.781543 4.225916 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814341 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625236 11.091285 5.126793 6.668629 25 C 7.005983 4.983849 6.182742 4.081636 2.085677 26 C 4.704224 8.717194 12.396078 6.497957 7.813949 27 C 4.970672 8.035789 11.017147 4.839319 6.748348 28 C 6.078994 9.989682 13.496754 7.423086 8.851903 29 C 6.288890 9.399212 12.237384 6.018549 7.924060 30 C 6.759238 10.295631 13.424636 7.217021 8.900583 31 C 8.193567 11.693789 14.689938 8.454179 10.159423 32 H 2.793053 2.401403 6.053979 3.302403 4.046907 33 H 3.272986 3.866166 7.412155 2.532081 2.078995 34 H 3.201764 2.278626 6.433688 3.348215 2.061011 35 H 4.394179 4.992190 6.928187 2.493344 5.182821 36 H 4.823987 3.995740 5.445685 3.096338 5.134607 37 H 3.898093 4.705831 7.069244 3.826667 5.915918 38 H 5.159404 4.537555 6.335161 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662988 2.947732 5.835419 4.871906 2.129291 43 H 2.453563 6.799095 11.075769 6.086026 6.610883 44 H 7.964199 5.983750 6.602385 4.685628 3.126261 45 H 4.431681 8.693550 12.633897 6.992581 8.051810 46 H 4.896166 7.407449 10.088231 3.904027 6.071460 47 H 6.783164 10.854193 14.494492 8.465395 9.768458 48 H 7.114331 9.875748 12.356789 6.181902 8.235063 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611742 10.911921 12.996082 0.000000 10 C 3.206487 2.970239 4.412247 10.354789 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569776 2.425880 3.601389 10.417811 1.547634 13 C 4.644312 3.297050 4.152880 11.783487 1.531777 14 C 2.988668 5.398572 6.898111 10.051467 2.545149 15 C 1.294749 4.942932 6.468696 8.866098 2.533102 16 C 5.509378 4.078720 4.235916 12.894632 2.562437 17 C 5.449871 3.632755 4.539841 12.152324 2.550115 18 C 1.380113 6.082287 7.829528 6.863216 4.398396 19 C 6.835773 4.971775 4.698901 14.187452 3.855052 20 C 6.786994 4.601458 4.976296 13.505042 3.841220 21 C 6.082163 2.198692 1.321003 12.465567 3.526719 22 C 2.314747 6.482514 7.927568 7.765673 4.756225 23 C 7.360144 5.165638 5.030546 14.438596 4.321718 24 C 2.458449 6.848651 8.758797 5.388414 5.515467 25 C 6.518706 1.322225 1.354964 12.060146 4.072520 26 C 3.738025 8.048929 9.870773 4.831503 6.806511 27 C 2.836380 6.658935 8.752494 4.834542 5.568427 28 C 4.875072 8.933337 10.844054 3.508624 7.908360 29 C 4.220652 7.700031 9.833841 3.510803 6.867609 30 C 5.067736 8.777229 10.827071 2.596135 7.934672 31 C 6.472092 9.932719 12.007813 1.157675 9.263663 32 H 3.327948 4.937274 5.916310 10.937769 2.141638 33 H 3.006864 2.718380 4.206239 9.438065 2.157383 34 H 3.968786 3.301610 3.915500 11.020863 2.200229 35 H 2.738794 5.326829 7.091060 9.249818 2.805835 36 H 4.026968 5.484569 6.791589 11.007369 2.764861 37 H 3.217813 6.406404 7.851370 10.085440 3.493748 38 H 3.786504 2.055907 4.156774 9.704291 1.936180 39 H 5.210822 3.594020 4.926219 11.438428 2.719753 40 H 7.578243 5.772068 5.174894 15.036624 4.716180 41 H 7.525478 5.220674 5.626727 13.909461 4.717079 42 H 6.379055 3.225955 2.153002 13.021781 3.915757 43 H 3.357013 7.311792 8.652285 7.729783 5.766775 44 H 7.255083 2.101720 2.149503 12.309381 4.911040 45 H 4.091179 8.448530 10.111732 5.636387 7.096120 46 H 2.459717 5.889073 8.046434 5.656262 4.778706 47 H 5.841218 9.893391 11.741456 3.485127 8.892297 48 H 4.856239 7.842345 10.040235 3.488462 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862194 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401296 5.874584 4.267437 2.215918 19 C 4.442846 4.372987 2.449217 4.875422 5.823867 20 C 4.716280 4.820086 2.436296 4.643589 6.140055 21 C 4.798657 2.529242 3.432116 6.006214 5.384727 22 C 3.914215 4.489164 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175277 6.508504 24 C 4.935917 5.541431 7.011359 5.306238 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175296 26 C 6.157350 6.691158 8.309988 6.564070 4.720329 27 C 5.214332 5.781977 7.010287 5.352241 4.120681 28 C 7.350061 7.825167 9.412482 7.635527 5.970014 29 C 6.577110 7.061061 8.283002 6.617977 5.506421 30 C 7.530211 7.986250 9.400736 7.658887 6.298234 31 C 8.913864 9.322461 10.708514 8.970378 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697369 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756334 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902521 40 H 5.163579 5.044022 3.425809 5.672595 6.474502 41 H 5.596006 5.740927 3.423491 5.335047 6.995179 42 H 4.941351 2.862580 3.749751 6.234457 5.516273 43 H 4.949678 5.347205 7.150616 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035140 45 H 6.334896 6.869294 8.579237 6.860148 4.840881 46 H 4.563477 5.166513 6.154549 4.605454 3.714916 47 H 8.289809 8.737325 10.402406 8.606077 6.867348 48 H 7.047259 7.494772 8.532621 6.957096 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394965 4.195757 6.844026 4.125520 4.816341 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743035 1.474997 9.247839 9.114462 25 C 4.527838 4.169414 7.365613 5.127897 4.803181 26 C 9.115110 9.104217 2.508727 10.477583 10.471186 27 C 8.082058 7.508624 2.482249 9.381052 8.882706 28 C 10.308604 10.096284 3.779179 11.663065 11.475352 29 C 9.404227 8.678851 3.761690 10.685206 10.040844 30 C 10.438477 9.906800 4.267105 11.757772 11.281190 31 C 11.791810 11.131908 5.705548 13.095933 12.495373 32 H 2.764047 3.830456 4.316203 3.979251 4.793522 33 H 4.121998 4.472101 3.631372 5.449171 5.724150 34 H 2.942715 4.213792 4.647522 4.232424 5.214410 35 H 4.574242 3.785098 4.058064 5.594651 4.950630 36 H 3.412982 2.945403 5.332019 4.188503 3.798597 37 H 4.592681 4.580769 4.295306 5.549309 5.534436 38 H 3.968443 2.870968 4.904323 5.021765 4.184543 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325091 4.699108 7.065767 3.989978 5.210851 43 H 7.553111 8.277425 2.212197 8.898659 9.537211 44 H 5.402692 4.690324 8.109738 5.874963 5.208092 45 H 9.241003 9.497507 2.735849 10.605860 10.838471 46 H 7.309108 6.540170 2.667728 8.563900 7.903987 47 H 11.246876 11.131131 4.656919 12.609905 12.508632 48 H 9.742281 8.761504 4.632127 10.968197 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762536 8.816469 0.000000 24 C 7.899848 2.538231 9.763688 0.000000 25 C 2.088677 7.687369 5.226496 8.133900 0.000000 26 C 8.985705 3.027861 11.067652 1.400670 9.300699 27 C 8.054638 3.765413 9.706145 1.400365 7.938759 28 C 10.055033 4.409332 12.168894 2.421337 10.166384 29 C 9.230051 4.947537 10.940314 2.420662 8.932957 30 C 10.165361 5.206674 12.111587 2.792281 9.999239 31 C 11.424090 6.621080 13.388476 4.230740 11.113288 32 H 4.774784 4.233519 4.826068 5.696569 5.926727 33 H 3.249329 3.803000 6.104449 4.653474 3.886818 34 H 2.645641 4.415171 5.193471 5.933280 4.133565 35 H 6.317827 4.859051 5.719939 4.845699 6.504866 36 H 5.992168 5.799846 4.319986 6.366726 6.458007 37 H 6.879280 4.684981 5.937878 5.333978 7.534751 38 H 3.772074 5.613346 5.072850 5.600865 3.255329 39 H 4.693295 7.213740 3.374146 7.351667 4.260211 40 H 4.572976 8.508076 2.162195 9.974883 5.821321 41 H 5.656970 9.384785 2.140186 9.782837 5.324184 42 H 1.081181 6.834398 4.883677 8.236856 3.149607 43 H 7.532323 1.079745 9.785386 2.942396 8.471182 44 H 3.132568 8.540002 5.760984 8.749208 1.080316 45 H 9.138128 2.733510 11.313528 2.160887 9.675603 46 H 7.405578 4.024592 8.792392 2.144887 7.173916 47 H 10.932668 5.075905 13.164976 3.406416 11.105800 48 H 9.555008 5.889513 11.091884 3.405840 9.031016 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760548 4.917475 6.853093 6.159304 7.024221 34 H 6.967840 6.392508 8.195940 7.711684 8.523431 35 H 6.165437 4.640018 7.103103 5.822129 6.956036 36 H 7.644280 6.331745 8.697799 7.564945 8.663203 37 H 6.465376 5.532858 7.557286 6.772892 7.691346 38 H 6.941310 5.232787 7.797627 6.318442 7.526718 39 H 8.742538 6.938318 9.626658 8.016561 9.304288 40 H 11.146382 10.215082 12.380332 11.546065 12.563442 41 H 11.163746 9.421688 12.094709 10.501220 11.793718 42 H 9.252990 8.554406 10.402834 9.785262 10.644409 43 H 2.922141 4.302865 4.253105 5.302096 5.281335 44 H 9.922117 8.409867 10.686341 9.294035 10.398778 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348093 3.339765 0.000000 34 H 9.900875 2.572272 1.783362 0.000000 35 H 8.204481 3.061781 4.242456 4.689393 0.000000 36 H 9.946367 2.508469 4.738244 4.531343 1.778360 37 H 9.003855 2.491294 4.902254 4.834513 1.775070 38 H 8.704709 4.038027 2.551191 3.500765 3.436630 39 H 10.460689 4.280405 4.511957 4.671558 3.440652 40 H 13.928096 4.518467 6.127564 4.698529 6.484036 41 H 12.944106 5.765788 6.580099 6.222927 5.499926 42 H 11.950347 4.682613 3.642109 2.538436 6.704336 43 H 6.624268 5.171127 4.619710 5.177141 5.921570 44 H 11.423828 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831627 5.976348 6.978657 6.622320 46 H 4.604824 5.577368 4.406108 5.887842 3.796931 47 H 2.671638 8.955062 7.753289 9.039988 8.118696 48 H 2.672689 8.057874 6.640629 8.249647 6.050697 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058458 4.609623 2.411442 0.000000 40 H 5.016278 6.225304 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747153 2.505785 4.295408 42 H 6.217099 6.996831 4.581952 5.353534 4.200149 43 H 6.845621 5.663564 6.590813 8.268683 9.346256 44 H 7.142182 8.295276 3.774001 4.624579 6.596613 45 H 7.947798 6.665709 7.467766 9.247817 11.186740 46 H 5.509385 4.938286 4.305964 5.913605 9.449610 47 H 9.680468 8.464422 8.834279 10.687376 13.290137 48 H 7.817153 7.195427 6.406387 7.993922 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137057 0.000000 43 H 10.426376 7.483057 0.000000 44 H 5.531116 4.165461 9.326991 0.000000 45 H 11.601972 9.282963 2.275957 10.376331 0.000000 46 H 8.397908 7.972752 4.767858 7.614260 4.292868 47 H 13.148663 11.233779 4.712734 11.635810 2.464322 48 H 10.445785 10.201569 6.321607 9.276747 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188813751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000002981 -0.000001697 2 9 0.000000018 -0.000002336 -0.000001000 3 9 0.000000102 0.000001154 -0.000001161 4 8 0.000000009 0.000001367 0.000000428 5 7 -0.000000152 -0.000001157 0.000002364 6 7 0.000000073 -0.000000211 -0.000001024 7 7 -0.000000190 0.000000227 0.000003294 8 7 -0.000000272 -0.000001169 0.000004005 9 7 -0.000000041 0.000002541 0.000001231 10 6 0.000000026 0.000000035 -0.000000106 11 6 0.000000105 -0.000000433 -0.000001697 12 6 -0.000000057 -0.000001299 0.000001082 13 6 0.000000031 0.000000334 -0.000000423 14 6 0.000000184 0.000000971 -0.000002804 15 6 0.000000118 -0.000001014 -0.000001451 16 6 0.000000031 -0.000000852 -0.000000777 17 6 0.000000031 0.000001846 -0.000000269 18 6 0.000000001 -0.000001071 -0.000000953 19 6 0.000000066 -0.000000627 -0.000001096 20 6 0.000000046 0.000002133 -0.000000485 21 6 -0.000000169 -0.000001863 0.000002904 22 6 0.000000067 -0.000002623 -0.000001221 23 6 0.000000085 0.000000912 -0.000000906 24 6 0.000000031 -0.000000283 -0.000000445 25 6 -0.000000352 0.000000130 0.000004349 26 6 0.000000015 -0.000001053 -0.000000572 27 6 -0.000000005 0.000001262 0.000000052 28 6 -0.000000042 -0.000000378 -0.000000003 29 6 -0.000000084 0.000001985 0.000000468 30 6 -0.000000031 0.000001180 0.000000416 31 6 0.000000090 0.000002111 0.000000829 32 1 0.000000113 -0.000001334 -0.000002210 33 1 -0.000000114 -0.000001327 0.000001439 34 1 -0.000000088 -0.000002466 0.000000573 35 1 0.000000181 0.000001926 -0.000002295 36 1 0.000000209 0.000001440 -0.000002993 37 1 0.000000254 0.000000661 -0.000003922 38 1 -0.000000089 0.000001482 0.000001535 39 1 0.000000050 0.000002788 0.000000088 40 1 0.000000070 -0.000001575 -0.000001402 41 1 0.000000079 0.000003298 -0.000000363 42 1 -0.000000222 -0.000002997 0.000002391 43 1 0.000000022 -0.000003565 -0.000001161 44 1 -0.000000310 0.000000973 0.000005154 45 1 0.000000031 -0.000002260 -0.000000982 46 1 0.000000040 0.000001848 0.000000115 47 1 0.000000021 -0.000000936 -0.000000182 48 1 0.000000005 0.000003203 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005154 RMS 0.000001474 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 0.000000039 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= -9.09D-12 DEPred=-1.04D-12 R= 8.74D+00 Trust test= 8.74D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.64387929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 0.00000 -0.00000 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-3.13240 D102 0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 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 0.000025 0.000004 NO Predicted change in Energy=-7.760295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571537 2.611223 2 9 0 -3.549530 -0.897141 1.751069 3 9 0 -6.947278 -0.978547 -1.464806 4 8 0 -0.786407 0.288461 -1.238347 5 7 0 -2.180547 2.002260 0.773502 6 7 0 1.563262 -1.046925 0.241369 7 7 0 -1.974268 2.736722 -0.338683 8 7 0 -3.798911 3.473439 0.762277 9 7 0 8.678242 0.816066 -1.719482 10 6 0 -1.504055 -0.188460 -0.127699 11 6 0 -0.870757 -1.550142 0.279588 12 6 0 -1.369850 0.828212 1.031413 13 6 0 -2.977504 -0.400392 -0.488772 14 6 0 -0.778378 -2.495446 -0.920790 15 6 0 0.492176 -1.365252 0.895448 16 6 0 -3.933658 -0.749694 0.462326 17 6 0 -3.426564 -0.254413 -1.801824 18 6 0 2.659918 -0.941208 1.072561 19 6 0 -5.271453 -0.949397 0.170817 20 6 0 -4.760792 -0.446787 -2.148070 21 6 0 -3.278509 2.444663 1.407141 22 6 0 2.403266 -1.186783 2.393783 23 6 0 -5.659407 -0.790793 -1.151169 24 6 0 3.963377 -0.574834 0.487429 25 6 0 -2.968166 3.607883 -0.299662 26 6 0 5.148926 -0.668153 1.227458 27 6 0 4.018648 -0.123126 -0.836930 28 6 0 6.363552 -0.309355 0.665069 29 6 0 5.229498 0.236607 -1.409438 30 6 0 6.405834 0.145836 -0.657942 31 6 0 7.664686 0.517183 -1.246636 32 1 0 -1.528602 -1.982802 1.041210 33 1 0 -0.322161 1.130808 1.103950 34 1 0 -1.694239 0.405382 1.982323 35 1 0 -0.109014 -2.071940 -1.670123 36 1 0 -1.764313 -2.646619 -1.366320 37 1 0 -0.385580 -3.463902 -0.603902 38 1 0 -1.010277 1.228994 -1.350728 39 1 0 -2.700447 0.008114 -2.562255 40 1 0 -5.980414 -1.215635 0.944434 41 1 0 -5.107656 -0.334440 -3.168025 42 1 0 -3.645472 1.993827 2.318754 43 1 0 3.080928 -1.154911 3.233787 44 1 0 -3.090181 4.364761 -1.060800 45 1 0 5.128722 -1.036424 2.247639 46 1 0 3.098650 -0.057552 -1.406035 47 1 0 7.280455 -0.384500 1.238718 48 1 0 5.271331 0.588708 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541202 4.239943 6.293880 0.000000 5 N 4.970438 3.352057 6.051195 2.988022 0.000000 6 N 2.561594 5.333130 8.680149 3.081195 4.857654 7 N 5.886836 4.478111 6.308899 2.866076 1.348681 8 N 7.036557 4.487970 5.890016 4.818896 2.187143 9 N 9.348777 12.825686 15.730301 9.491545 11.204255 10 C 3.804034 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125299 6.347735 2.385729 3.818254 12 C 3.567232 2.871543 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828642 14 C 3.955747 4.168056 6.375913 2.801971 5.006602 15 C 1.746458 4.157716 7.814462 2.987076 4.300983 16 C 5.213302 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612655 3.610177 2.753661 3.643822 18 C 2.536445 6.246565 9.936692 4.327764 5.673054 19 C 6.521852 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142937 4.603377 21 C 5.810716 3.370370 5.781549 4.225919 1.342661 22 C 1.716613 5.994394 10.117546 5.053981 5.814348 23 C 7.468294 3.589690 1.338742 4.991846 4.858804 24 C 3.983086 7.625251 11.091285 5.126795 6.668662 25 C 7.005974 4.983847 6.182737 4.081638 2.085677 26 C 4.704223 8.717210 12.396079 6.497959 7.813984 27 C 4.970672 8.035805 11.017146 4.839327 6.748390 28 C 6.078994 9.989700 13.496754 7.423091 8.851946 29 C 6.288891 9.399230 12.237382 6.018560 7.924110 30 C 6.759238 10.295650 13.424636 7.217031 8.900633 31 C 8.193567 11.693810 14.689938 8.454191 10.159479 32 H 2.793055 2.401397 6.053981 3.302404 4.046902 33 H 3.272972 3.866168 7.412156 2.532080 2.078995 34 H 3.201759 2.278629 6.433690 3.348215 2.061011 35 H 4.394184 4.992180 6.928168 2.493348 5.182824 36 H 4.823991 3.995721 5.445667 3.096348 5.134605 37 H 3.898102 4.705819 7.069231 3.826671 5.915917 38 H 5.159393 4.537555 6.335158 0.973319 2.545550 39 H 6.413108 4.488340 4.495939 2.344115 3.920993 40 H 6.937547 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773349 5.437258 42 H 5.662982 2.947740 5.835431 4.871909 2.129291 43 H 2.453563 6.799109 11.075775 6.086016 6.610889 44 H 7.964189 5.983747 6.602375 4.685629 3.126261 45 H 4.431679 8.693564 12.633898 6.992580 8.051838 46 H 4.896167 7.407464 10.088229 3.904038 6.071501 47 H 6.783163 10.854211 14.494493 8.465400 9.768501 48 H 7.114331 9.875767 12.356787 6.181917 8.235117 6 7 8 9 10 6 N 0.000000 7 N 5.212155 0.000000 8 N 7.032633 2.254814 0.000000 9 N 7.611742 10.911988 12.996157 0.000000 10 C 3.206494 2.970236 4.412247 10.354806 0.000000 11 C 2.485786 4.469586 5.834676 10.038854 1.555997 12 C 3.569797 2.425880 3.601389 10.417855 1.547634 13 C 4.644315 3.297044 4.152879 11.783498 1.531777 14 C 2.988662 5.398572 6.898110 10.051451 2.545149 15 C 1.294749 4.942936 6.468701 8.866098 2.533102 16 C 5.509382 4.078716 4.235915 12.894646 2.562437 17 C 5.449870 3.632745 4.539839 12.152327 2.550115 18 C 1.380113 6.082307 7.829550 6.863216 4.398401 19 C 6.835775 4.971770 4.698902 14.187462 3.855052 20 C 6.786991 4.601449 4.976294 13.505041 3.841220 21 C 6.082183 2.198692 1.321003 12.465633 3.526720 22 C 2.314747 6.482519 7.927577 7.765673 4.756225 23 C 7.360143 5.165631 5.030546 14.438599 4.321718 24 C 2.458449 6.848685 8.758834 5.388414 5.515477 25 C 6.518726 1.322224 1.354964 12.060222 4.072519 26 C 3.738025 8.048966 9.870813 4.831504 6.806520 27 C 2.836381 6.658980 8.752541 4.834542 5.568440 28 C 4.875071 8.933383 10.844106 3.508624 7.908371 29 C 4.220653 7.700086 9.833900 3.510803 6.867624 30 C 5.067735 8.777284 10.827131 2.596135 7.934686 31 C 6.472092 9.932782 12.007882 1.157675 9.263679 32 H 3.327947 4.937269 5.916305 10.937767 2.141638 33 H 3.006890 2.718382 4.206239 9.438119 2.157383 34 H 3.968806 3.301610 3.915499 11.020906 2.200229 35 H 2.738789 5.326832 7.091060 9.249805 2.805835 36 H 4.026964 5.484568 6.791585 11.007355 2.764862 37 H 3.217800 6.406404 7.851367 10.085410 3.493748 38 H 3.786513 2.055908 4.156778 9.704323 1.936180 39 H 5.210819 3.594010 4.926216 11.438428 2.719753 40 H 7.578245 5.772064 5.174896 15.036637 4.716179 41 H 7.525473 5.220665 5.626725 13.909455 4.717079 42 H 6.379076 3.225955 2.153002 13.021843 3.915760 43 H 3.357013 7.311795 8.652293 7.729783 5.766774 44 H 7.255103 2.101720 2.149503 12.309463 4.911038 45 H 4.091178 8.448559 10.111765 5.636387 7.096126 46 H 2.459719 5.889117 8.046478 5.656262 4.778721 47 H 5.841217 9.893438 11.741509 3.485127 8.892308 48 H 4.856240 7.842406 10.040300 3.488463 7.199251 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067905 0.000000 15 C 1.507002 2.880436 3.858199 2.488044 0.000000 16 C 3.171037 3.063782 1.393136 3.862182 4.489378 17 C 3.541658 3.664612 1.395375 3.579293 4.885260 18 C 3.669506 4.401314 5.874587 4.267433 2.215917 19 C 4.442843 4.372988 2.449217 4.875408 5.823869 20 C 4.716279 4.820086 2.436296 4.643581 6.140053 21 C 4.798657 2.529242 3.432117 6.006213 5.384733 22 C 3.914215 4.489171 6.154691 4.777222 2.434979 23 C 5.055180 5.077907 2.789944 5.175265 6.508503 24 C 4.935917 5.541459 7.011365 5.306230 3.583362 25 C 5.598203 3.471736 4.012745 6.513954 6.175300 26 C 6.157349 6.691186 8.309994 6.564061 4.720328 27 C 5.214333 5.782011 7.010295 5.352232 4.120682 28 C 7.350060 7.825201 9.412490 7.635516 5.970013 29 C 6.577111 7.061100 8.283011 6.617965 5.506421 30 C 7.530211 7.986288 9.400745 7.658874 6.298234 31 C 8.913864 9.322503 10.708525 8.970364 7.718613 32 H 1.095456 2.815509 2.635181 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178208 2.633807 34 H 2.720570 1.090066 2.898681 4.204957 3.016098 35 H 2.157289 4.159192 3.523903 1.090369 2.728185 36 H 2.170188 4.240185 2.699529 1.092437 3.442272 37 H 2.162967 4.697369 4.014526 1.092069 2.724488 38 H 3.225057 2.442235 2.695895 3.756338 3.746036 39 H 3.721827 3.918864 2.131424 3.557608 4.902519 40 H 5.163575 5.044024 3.425809 5.672579 6.474504 41 H 5.596006 5.740926 3.423491 5.335041 6.995177 42 H 4.941352 2.862580 3.749756 6.234456 5.516280 43 H 4.949678 5.347209 7.150619 5.826816 3.494812 44 H 6.458216 4.454669 4.800687 7.240612 7.035143 45 H 6.334894 6.869316 8.579242 6.860139 4.840879 46 H 4.563479 5.166548 6.154556 4.605446 3.714917 47 H 8.289808 8.737358 10.402414 8.606065 6.867347 48 H 7.047260 7.494814 8.532632 6.957083 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624524 6.766022 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394968 4.195759 6.844047 4.125526 4.816344 22 C 6.639140 7.242883 1.368139 7.993700 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899011 7.743035 1.474997 9.247845 9.114461 25 C 4.527834 4.169407 7.365634 5.127892 4.803173 26 C 9.115120 9.104217 2.508727 10.477590 10.471185 27 C 8.082068 7.508624 2.482249 9.381058 8.882703 28 C 10.308615 10.096284 3.779179 11.663074 11.475351 29 C 9.404239 8.678852 3.761690 10.685213 10.040842 30 C 10.438489 9.906801 4.267105 11.757780 11.281189 31 C 11.791823 11.131910 5.705548 13.095943 12.495372 32 H 2.764047 3.830461 4.316203 3.979251 4.793527 33 H 4.121999 4.472100 3.631396 5.449173 5.724149 34 H 2.942718 4.213793 4.647543 4.232427 5.214411 35 H 4.574229 3.785087 4.058061 5.594635 4.950616 36 H 3.412965 2.945402 5.332016 4.188482 3.798590 37 H 4.592671 4.580767 4.295296 5.549296 5.534431 38 H 3.968441 2.870963 4.904329 5.021763 4.184539 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645639 1.082586 3.412065 41 H 3.837988 2.167713 8.870510 3.398951 1.083164 42 H 3.325099 4.699114 7.065789 3.989989 5.210859 43 H 7.553120 8.277423 2.212197 8.898668 9.537212 44 H 5.402686 4.690313 8.109758 5.874955 5.208079 45 H 9.241011 9.497506 2.735848 10.605867 10.838470 46 H 7.309117 6.540170 2.667728 8.563905 7.903984 47 H 11.246888 11.131132 4.656919 12.609914 12.508631 48 H 9.742293 8.761506 4.632127 10.968205 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814941 0.000000 23 C 4.762541 8.816472 0.000000 24 C 7.899883 2.538231 9.763689 0.000000 25 C 2.088677 7.687376 5.226489 8.133937 0.000000 26 C 8.985742 3.027861 11.067654 1.400670 9.300739 27 C 8.054682 3.765413 9.706146 1.400365 7.938807 28 C 10.055080 4.409331 12.168897 2.421337 10.166436 29 C 9.230103 4.947537 10.940315 2.420662 8.933017 30 C 10.165415 5.206673 12.111589 2.792281 9.999300 31 C 11.424151 6.621079 13.388479 4.230740 11.113358 32 H 4.774779 4.233519 4.826071 5.696568 5.926722 33 H 3.249328 3.803005 6.104450 4.653510 3.886819 34 H 2.645640 4.415182 5.193473 5.933309 4.133565 35 H 6.317828 4.859053 5.719922 4.845692 6.504867 36 H 5.992164 5.799846 4.319970 6.366719 6.458004 37 H 6.879278 4.684981 5.937867 5.333961 7.534750 38 H 3.772078 5.613342 5.072847 5.600880 3.255331 39 H 4.693296 7.213735 3.374145 7.351664 4.260203 40 H 4.572982 8.508086 2.162195 9.974892 5.821318 41 H 5.656973 9.384783 2.140186 9.782831 5.324175 42 H 1.081181 6.834408 4.883688 8.236890 3.149607 43 H 7.532331 1.079745 9.785391 2.942395 8.471187 44 H 3.132568 8.540008 5.760974 8.749245 1.080316 45 H 9.138158 2.733510 11.313530 2.160887 9.675636 46 H 7.405619 4.024592 8.792392 2.144887 7.173962 47 H 10.932715 5.075905 13.164979 3.406416 11.105853 48 H 9.555065 5.889513 11.091885 3.405840 9.031082 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144736 8.076386 7.523521 8.388891 33 H 5.760582 4.917519 6.853134 6.159353 7.024268 34 H 6.967869 6.392541 8.195975 7.711722 8.523470 35 H 6.165430 4.640009 7.103094 5.822118 6.956025 36 H 7.644271 6.331738 8.697789 7.564935 8.663192 37 H 6.465357 5.532838 7.557264 6.772869 7.691321 38 H 6.941324 5.232810 7.797647 6.318470 7.526744 39 H 8.742535 6.938315 9.626655 8.016559 9.304286 40 H 11.146392 10.215090 12.380343 11.546075 12.563452 41 H 11.163741 9.421682 12.094704 10.501213 11.793712 42 H 9.253026 8.554447 10.402878 9.785311 10.644460 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922158 8.409916 10.686395 9.294097 10.398842 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348144 3.339761 0.000000 34 H 9.900916 2.572265 1.783362 0.000000 35 H 8.204469 3.061781 4.242465 4.689395 0.000000 36 H 9.946355 2.508468 4.738248 4.531338 1.778360 37 H 9.003827 2.491295 4.902259 4.834511 1.775070 38 H 8.704739 4.038027 2.551193 3.500767 3.436634 39 H 10.460688 4.280412 4.511955 4.671559 3.440647 40 H 13.928108 4.518466 6.127566 4.698532 6.484019 41 H 12.944099 5.765794 6.580098 6.222928 5.499912 42 H 11.950403 4.682609 3.642107 2.538435 6.704337 43 H 6.624268 5.171128 4.619712 5.177151 5.921572 44 H 11.423902 6.866478 4.775618 5.185165 7.119673 45 H 4.588547 6.831623 5.976374 6.978681 6.622314 46 H 4.604824 5.577370 4.406151 5.887874 3.796922 47 H 2.671638 8.955059 7.753328 9.040022 8.118687 48 H 2.672689 8.057875 6.640680 8.249687 6.050685 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948315 4.792835 0.000000 39 H 3.058466 4.609626 2.411435 0.000000 40 H 5.016254 6.225289 5.995518 4.955059 0.000000 41 H 4.446376 6.218220 4.747148 2.505784 4.295408 42 H 6.217095 6.996829 4.581956 5.353538 4.200162 43 H 6.845622 5.663565 6.590807 8.268678 9.346269 44 H 7.142178 8.295275 3.774002 4.624567 6.596607 45 H 7.947790 6.665693 7.467776 9.247812 11.186749 46 H 5.509379 4.938268 4.305989 5.913602 9.449617 47 H 9.680457 8.464399 8.834299 10.687374 13.290148 48 H 7.817143 7.195402 6.406419 7.993921 11.885779 41 42 43 44 45 41 H 0.000000 42 H 6.137064 0.000000 43 H 10.426374 7.483067 0.000000 44 H 5.531102 4.165461 9.326995 0.000000 45 H 11.601967 9.282993 2.275959 10.376364 0.000000 46 H 8.397901 7.972790 4.767857 7.614306 4.292868 47 H 13.148658 11.233824 4.712734 11.635865 2.464322 48 H 10.445778 10.201622 6.321607 9.276817 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891428 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179892825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1660 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2253 2118. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000020 -0.000003008 -0.000001740 2 9 0.000000005 -0.000002273 -0.000000982 3 9 0.000000000 0.000001205 -0.000001148 4 8 -0.000000102 0.000001327 0.000000407 5 7 -0.000000343 -0.000000932 0.000002359 6 7 0.000000041 -0.000000126 -0.000001011 7 7 -0.000000191 0.000000108 0.000003331 8 7 -0.000000266 -0.000001016 0.000004254 9 7 -0.000000075 0.000002745 0.000001284 10 6 0.000000009 -0.000000057 -0.000000027 11 6 0.000000044 -0.000000294 -0.000001675 12 6 -0.000000083 -0.000001299 0.000001046 13 6 -0.000000094 0.000000307 -0.000000515 14 6 0.000000185 0.000000990 -0.000002831 15 6 0.000000117 -0.000001095 -0.000001470 16 6 0.000000160 -0.000000812 -0.000000835 17 6 0.000000126 0.000001793 -0.000000152 18 6 0.000000002 -0.000001032 -0.000000918 19 6 -0.000000013 -0.000000579 -0.000001097 20 6 0.000000101 0.000002130 -0.000000522 21 6 -0.000000055 -0.000002148 0.000002861 22 6 0.000000076 -0.000002756 -0.000001180 23 6 0.000000135 0.000000912 -0.000000852 24 6 0.000000032 -0.000000334 -0.000000518 25 6 -0.000000212 0.000000006 0.000004185 26 6 0.000000097 -0.000001060 -0.000000586 27 6 0.000000061 0.000001225 -0.000000009 28 6 -0.000000053 -0.000000301 -0.000000238 29 6 0.000000171 0.000002012 0.000000632 30 6 0.000000069 0.000001310 0.000000342 31 6 -0.000000224 0.000001808 0.000000934 32 1 0.000000154 -0.000001368 -0.000002228 33 1 -0.000000114 -0.000001335 0.000001456 34 1 -0.000000079 -0.000002446 0.000000525 35 1 0.000000187 0.000001916 -0.000002296 36 1 0.000000244 0.000001437 -0.000002976 37 1 0.000000275 0.000000656 -0.000003930 38 1 -0.000000012 0.000001472 0.000001554 39 1 0.000000039 0.000002720 0.000000090 40 1 0.000000062 -0.000001535 -0.000001385 41 1 0.000000065 0.000003290 -0.000000377 42 1 -0.000000229 -0.000002929 0.000002339 43 1 0.000000008 -0.000003551 -0.000001168 44 1 -0.000000330 0.000001037 0.000005142 45 1 0.000000031 -0.000002264 -0.000000970 46 1 0.000000021 0.000001848 0.000000119 47 1 -0.000000029 -0.000000918 -0.000000172 48 1 -0.000000032 0.000003217 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000088 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.50D-11 DEPred=-7.76D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.98805424D-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= 1.42732963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 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0.00000 0.00004 0.00004 0.88269 D67 -0.17237 0.00000 0.00000 0.00003 0.00003 -0.17234 D68 2.97117 0.00000 0.00000 0.00004 0.00004 2.97121 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 -0.00000 0.00000 0.00000 0.00000 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0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 -0.00000 0.00000 -0.00001 -0.00001 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000062 0.000004 NO Predicted change in Energy=-4.639576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744504 -1.571638 2.611198 2 9 0 -3.549512 -0.897108 1.751088 3 9 0 -6.947316 -0.978482 -1.464728 4 8 0 -0.786417 0.288402 -1.238391 5 7 0 -2.180483 2.002249 0.773465 6 7 0 1.563247 -1.046953 0.241360 7 7 0 -1.974197 2.736701 -0.338725 8 7 0 -3.798804 3.473475 0.762256 9 7 0 8.678199 0.816220 -1.719422 10 6 0 -1.504052 -0.188496 -0.127725 11 6 0 -0.870770 -1.550184 0.279564 12 6 0 -1.369809 0.828184 1.031375 13 6 0 -2.977512 -0.400405 -0.488770 14 6 0 -0.778396 -2.495488 -0.920814 15 6 0 0.492163 -1.365308 0.895429 16 6 0 -3.933657 -0.749671 0.462349 17 6 0 -3.426591 -0.254436 -1.801817 18 6 0 2.659902 -0.941249 1.072557 19 6 0 -5.271462 -0.949347 0.170866 20 6 0 -4.760829 -0.446784 -2.148037 21 6 0 -3.278424 2.444685 1.407117 22 6 0 2.403250 -1.186867 2.393771 23 6 0 -5.659435 -0.790754 -1.151116 24 6 0 3.963356 -0.574839 0.487436 25 6 0 -2.968070 3.607890 -0.299695 26 6 0 5.148900 -0.668117 1.227478 27 6 0 4.018627 -0.123133 -0.836923 28 6 0 6.363521 -0.309282 0.665102 29 6 0 5.229472 0.236639 -1.409418 30 6 0 6.405802 0.145908 -0.657909 31 6 0 7.664648 0.517299 -1.246589 32 1 0 -1.528620 -1.982838 1.041184 33 1 0 -0.322113 1.130759 1.103896 34 1 0 -1.694195 0.405369 1.982293 35 1 0 -0.109024 -2.071989 -1.670144 36 1 0 -1.764331 -2.646647 -1.366350 37 1 0 -0.385612 -3.463949 -0.603926 38 1 0 -1.010262 1.228941 -1.350770 39 1 0 -2.700480 0.008065 -2.562262 40 1 0 -5.980416 -1.215557 0.944500 41 1 0 -5.107708 -0.334444 -3.167988 42 1 0 -3.645388 1.993864 2.318736 43 1 0 3.080910 -1.155015 3.233777 44 1 0 -3.090073 4.364769 -1.060834 45 1 0 5.128697 -1.036382 2.247662 46 1 0 3.098634 -0.057587 -1.406038 47 1 0 7.280419 -0.384394 1.238762 48 1 0 5.271305 0.588740 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430954 0.000000 3 F 8.725199 4.679013 0.000000 4 O 4.541234 4.239943 6.293878 0.000000 5 N 4.970461 3.352053 6.051195 2.988019 0.000000 6 N 2.561594 5.333108 8.680156 3.081194 4.857601 7 N 5.886863 4.478114 6.308913 2.866075 1.348681 8 N 7.036575 4.487976 5.890034 4.818895 2.187143 9 N 9.348777 12.825632 15.730306 9.491519 11.204111 10 C 3.804049 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125309 6.347741 2.385728 3.818254 12 C 3.567255 2.871538 6.372061 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416047 2.828647 14 C 3.955734 4.168089 6.375948 2.801956 5.006602 15 C 1.746457 4.157704 7.814462 2.987090 4.300971 16 C 5.213289 1.352832 3.584427 3.724948 3.277725 17 C 6.213514 3.612655 3.610177 2.753659 3.643829 18 C 2.536445 6.246533 9.936691 4.327774 5.673002 19 C 6.521834 2.337722 2.341901 4.861447 4.316156 20 C 7.363716 4.107707 2.351667 4.142935 4.603382 21 C 5.810732 3.370369 5.781551 4.225916 1.342661 22 C 1.716613 5.994362 10.117535 5.054007 5.814331 23 C 7.468281 3.589690 1.338743 4.991843 4.858805 24 C 3.983087 7.625213 11.091287 5.126793 6.668580 25 C 7.005998 4.983853 6.182759 4.081637 2.085677 26 C 4.704225 8.717166 12.396077 6.497955 7.813887 27 C 4.970673 8.035769 11.017153 4.839317 6.748301 28 C 6.078995 9.989651 13.496754 7.423080 8.851831 29 C 6.288891 9.399189 12.237391 6.018542 7.924001 30 C 6.759239 10.295603 13.424641 7.217013 8.900513 31 C 8.193568 11.693759 14.689943 8.454168 10.159345 32 H 2.793049 2.401412 6.053973 3.302403 4.046915 33 H 3.273008 3.866162 7.412155 2.532084 2.078995 34 H 3.201770 2.278620 6.433683 3.348216 2.061011 35 H 4.394172 4.992208 6.928217 2.493335 5.182816 36 H 4.823980 3.995770 5.445712 3.096321 5.134611 37 H 3.898080 4.705851 7.069263 3.826660 5.915918 38 H 5.159422 4.537555 6.335165 0.973319 2.545544 39 H 6.413117 4.488339 4.495939 2.344112 3.921001 40 H 6.937523 2.580947 2.606814 5.831341 4.982270 41 H 8.317333 5.190557 2.588443 4.773347 5.437264 42 H 5.662993 2.947734 5.835423 4.871907 2.129291 43 H 2.453563 6.799072 11.075758 6.086046 6.610878 44 H 7.964215 5.983756 6.602407 4.685630 3.126261 45 H 4.431682 8.693521 12.633894 6.992581 8.051748 46 H 4.896168 7.407435 10.088241 3.904028 6.071427 47 H 6.783164 10.854159 14.494490 8.465388 9.768379 48 H 7.114331 9.875726 12.356799 6.181893 8.235006 6 7 8 9 10 6 N 0.000000 7 N 5.212105 0.000000 8 N 7.032581 2.254814 0.000000 9 N 7.611742 10.911833 12.995973 0.000000 10 C 3.206478 2.970241 4.412253 10.354766 0.000000 11 C 2.485787 4.469587 5.834683 10.038855 1.555997 12 C 3.569745 2.425880 3.601389 10.417748 1.547634 13 C 4.644309 3.297058 4.152894 11.783474 1.531778 14 C 2.988678 5.398570 6.898123 10.051486 2.545148 15 C 1.294749 4.942928 6.468689 8.866098 2.533102 16 C 5.509371 4.078725 4.235928 12.894613 2.562437 17 C 5.449875 3.632765 4.539860 12.152326 2.550115 18 C 1.380113 6.082261 7.829492 6.863217 4.398389 19 C 6.835770 4.971780 4.698917 14.187440 3.855052 20 C 6.787000 4.601468 4.976317 13.505049 3.841220 21 C 6.082130 2.198692 1.321003 12.465471 3.526722 22 C 2.314747 6.482511 7.927552 7.765674 4.756227 23 C 7.360147 5.165646 5.030565 14.438597 4.321718 24 C 2.458449 6.848604 8.758739 5.388414 5.515455 25 C 6.518676 1.322225 1.354963 12.060042 4.072525 26 C 3.738028 8.048868 9.870695 4.831503 6.806496 27 C 2.836377 6.658888 8.752439 4.834542 5.568413 28 C 4.875074 8.933264 10.843962 3.508624 7.908342 29 C 4.220650 7.699969 9.833770 3.510802 6.867593 30 C 5.067736 8.777156 10.826982 2.596134 7.934653 31 C 6.472092 9.932637 12.007712 1.157675 9.263642 32 H 3.327949 4.937280 5.916323 10.937771 2.141639 33 H 3.006822 2.718379 4.206235 9.437990 2.157383 34 H 3.968755 3.301610 3.915500 11.020800 2.200228 35 H 2.738802 5.326823 7.091066 9.249836 2.805835 36 H 4.026975 5.484569 6.791608 11.007386 2.764860 37 H 3.217830 6.406402 7.851381 10.085477 3.493748 38 H 3.786492 2.055905 4.156775 9.704252 1.936181 39 H 5.210828 3.594031 4.926236 11.438436 2.719752 40 H 7.578237 5.772071 5.174907 15.036608 4.716180 41 H 7.525488 5.220685 5.626748 13.909478 4.717079 42 H 6.379024 3.225955 2.153001 13.021688 3.915761 43 H 3.357013 7.311793 8.652271 7.729786 5.766778 44 H 7.255056 2.101720 2.149503 12.309271 4.911046 45 H 4.091185 8.448470 10.111653 5.636386 7.096108 46 H 2.459711 5.889041 8.046399 5.656261 4.778697 47 H 5.841220 9.893311 11.741354 3.485128 8.892278 48 H 4.856235 7.842284 10.040167 3.488462 7.199216 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530807 0.000000 14 C 1.530699 3.899693 3.067921 0.000000 15 C 1.507002 2.880421 3.858197 2.488045 0.000000 16 C 3.171043 3.063778 1.393136 3.862213 4.489371 17 C 3.541657 3.664614 1.395375 3.579303 4.885264 18 C 3.669507 4.401267 5.874580 4.267444 2.215918 19 C 4.442850 4.372985 2.449217 4.875444 5.823864 20 C 4.716280 4.820086 2.436296 4.643601 6.140057 21 C 4.798661 2.529243 3.432124 6.006222 5.384718 22 C 3.914214 4.489156 6.154686 4.777220 2.434979 23 C 5.055185 5.077905 2.789943 5.175296 6.508503 24 C 4.935918 5.541389 7.011352 5.306249 3.583362 25 C 5.598208 3.471736 4.012763 6.513960 6.175291 26 C 6.157354 6.691109 8.309979 6.564091 4.720332 27 C 5.214328 5.781936 7.010282 5.352246 4.120679 28 C 7.350063 7.825111 9.412471 7.635549 5.970015 29 C 6.577108 7.061013 8.282995 6.617986 5.506419 30 C 7.530211 7.986195 9.400726 7.658903 6.298235 31 C 8.913864 9.322401 10.708503 8.970396 7.718613 32 H 1.095456 2.815522 2.635174 2.162194 2.118054 33 H 2.857971 1.092922 3.454301 4.178194 2.633790 34 H 2.720571 1.090066 2.898677 4.204960 3.016079 35 H 2.157289 4.159181 3.523927 1.090369 2.728184 36 H 2.170188 4.240187 2.699548 1.092437 3.442273 37 H 2.162968 4.697367 4.014537 1.092069 2.724491 38 H 3.225055 2.442231 2.695902 3.756327 3.746040 39 H 3.721822 3.918866 2.131423 3.557602 4.902525 40 H 5.163584 5.044019 3.425809 5.672621 6.474497 41 H 5.596006 5.740927 3.423491 5.335057 6.995183 42 H 4.941357 2.862581 3.749757 6.234469 5.516264 43 H 4.949677 5.347200 7.150613 5.826812 3.494812 44 H 6.458223 4.454669 4.800709 7.240619 7.035137 45 H 6.334904 6.869246 8.579228 6.860174 4.840886 46 H 4.563470 5.166483 6.154547 4.605449 3.714912 47 H 8.289814 8.737265 10.402393 8.606102 6.867350 48 H 7.047254 7.494726 8.532615 6.957100 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624506 6.766027 0.000000 19 C 1.383674 2.788894 7.982459 0.000000 20 C 2.755008 1.391783 8.104564 2.427061 0.000000 21 C 3.394971 4.195767 6.843989 4.125527 4.816351 22 C 6.639121 7.242888 1.368139 7.993680 8.514679 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898989 7.743039 1.474997 9.247830 9.114468 25 C 4.527848 4.169433 7.365582 5.127909 4.803201 26 C 9.115093 9.104219 2.508728 10.477570 10.471190 27 C 8.082048 7.508631 2.482250 9.381047 8.882715 28 C 10.308585 10.096285 3.779179 11.663052 11.475357 29 C 9.404215 8.678857 3.761690 10.685199 10.040854 30 C 10.438461 9.906803 4.267106 11.757762 11.281198 31 C 11.791792 11.131910 5.705548 13.095922 12.495381 32 H 2.764047 3.830447 4.316203 3.979249 4.793513 33 H 4.121996 4.472104 3.631337 5.449169 5.724152 34 H 2.942710 4.213790 4.647489 4.232419 5.214407 35 H 4.574262 3.785114 4.058069 5.594677 4.950653 36 H 3.413010 2.945406 5.332025 4.188536 3.798609 37 H 4.592698 4.580772 4.295319 5.549330 5.534445 38 H 3.968444 2.870975 4.904318 5.021767 4.184549 39 H 3.353083 1.083707 6.545747 3.872542 2.150235 40 H 2.153773 3.871438 8.645619 1.082586 3.412065 41 H 3.837989 2.167713 8.870524 3.398951 1.083164 42 H 3.325095 4.699115 7.065729 3.989982 5.210857 43 H 7.553097 8.277428 2.212197 8.898643 9.537211 44 H 5.402704 4.690346 8.109710 5.874978 5.208117 45 H 9.240986 9.497509 2.735850 10.605847 10.838475 46 H 7.309102 6.540179 2.667728 8.563899 7.903999 47 H 11.246856 11.131131 4.656919 12.609889 12.508636 48 H 9.742270 8.761510 4.632127 10.968193 10.089491 21 22 23 24 25 21 C 0.000000 22 C 6.814915 0.000000 23 C 4.762544 8.816462 0.000000 24 C 7.899792 2.538232 9.763687 0.000000 25 C 2.088677 7.687361 5.226512 8.133847 0.000000 26 C 8.985633 3.027860 11.067649 1.400670 9.300629 27 C 8.054586 3.765416 9.706149 1.400365 7.938708 28 C 10.054950 4.409331 12.168891 2.421337 10.166299 29 C 9.229985 4.947540 10.940318 2.420662 8.932889 30 C 10.165281 5.206675 12.111587 2.792281 9.999156 31 C 11.424000 6.621081 13.388476 4.230741 11.113192 32 H 4.774796 4.233517 4.826062 5.696570 5.926737 33 H 3.249326 3.802994 6.104449 4.653422 3.886816 34 H 2.645641 4.415153 5.193466 5.933236 4.133565 35 H 6.317830 4.859050 5.719967 4.845708 6.504867 36 H 5.992183 5.799845 4.320012 6.366735 6.458016 37 H 6.879288 4.684981 5.937895 5.334000 7.534756 38 H 3.772072 5.613356 5.072853 5.600848 3.255329 39 H 4.693304 7.213750 3.374146 7.351677 4.260229 40 H 4.572980 8.508058 2.162196 9.974870 5.821330 41 H 5.656980 9.384789 2.140186 9.782848 5.324205 42 H 1.081181 6.834376 4.883682 8.236801 3.149606 43 H 7.532307 1.079745 9.785377 2.942397 8.471177 44 H 3.132568 8.539997 5.761005 8.749156 1.080316 45 H 9.138054 2.733507 11.313524 2.160888 9.675533 46 H 7.405543 4.024597 8.792399 2.144887 7.173884 47 H 10.932575 5.075903 13.164971 3.406416 11.105706 48 H 9.554945 5.889516 11.091889 3.405840 9.030949 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398839 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808265 6.144734 8.076393 7.523519 8.388894 33 H 5.760487 4.917423 6.853025 6.159244 7.024153 34 H 6.967788 6.392467 8.195883 7.711636 8.523376 35 H 6.165455 4.640022 7.103122 5.822137 6.956051 36 H 7.644298 6.331748 8.697819 7.564951 8.663218 37 H 6.465411 5.532871 7.557324 6.772912 7.691378 38 H 6.941287 5.232769 7.797598 6.318416 7.526687 39 H 8.742547 6.938329 9.626666 8.016573 9.304297 40 H 11.146364 10.215073 12.380314 11.546055 12.563427 41 H 11.163757 9.421704 12.094722 10.501238 11.793734 42 H 9.252918 8.554356 10.402752 9.785199 10.644331 43 H 2.922138 4.302871 4.253104 5.302102 5.281338 44 H 9.922046 8.409817 10.686254 9.293965 10.398691 45 H 1.084805 3.403079 2.134938 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875050 1.084173 3.406601 2.154887 48 H 3.873174 2.150997 3.406484 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348021 3.339772 0.000000 34 H 9.900815 2.572282 1.783362 0.000000 35 H 8.204498 3.061781 4.242440 4.689389 0.000000 36 H 9.946384 2.508470 4.738238 4.531350 1.778360 37 H 9.003890 2.491294 4.902247 4.834516 1.775070 38 H 8.704673 4.038027 2.551190 3.500763 3.436622 39 H 10.460697 4.280395 4.511960 4.671557 3.440661 40 H 13.928080 4.518468 6.127561 4.698522 6.484064 41 H 12.944122 5.765778 6.580101 6.222925 5.499949 42 H 11.950259 4.682628 3.642108 2.538438 6.704342 43 H 6.624271 5.171124 4.619710 5.177126 5.921567 44 H 11.423727 6.866493 4.775613 5.185165 7.119674 45 H 4.588546 6.831636 5.976289 6.978605 6.622342 46 H 4.604824 5.577362 4.406068 5.887811 3.796924 47 H 2.671638 8.955068 7.753217 9.039926 8.118718 48 H 2.672688 8.057870 6.640571 8.249601 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792826 0.000000 39 H 3.058444 4.609618 2.411450 0.000000 40 H 5.016315 6.225329 5.995520 4.955059 0.000000 41 H 4.446386 6.218231 4.747159 2.505786 4.295409 42 H 6.217120 6.996843 4.581951 5.353540 4.200150 43 H 6.845619 5.663561 6.590827 8.268694 9.346234 44 H 7.142191 8.295282 3.774002 4.624601 6.596626 45 H 7.947822 6.665752 7.467745 9.247825 11.186721 46 H 5.509377 4.938285 4.305953 5.913619 9.449607 47 H 9.680492 8.464467 8.834247 10.687384 13.290116 48 H 7.817154 7.195441 6.406359 7.993934 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137063 0.000000 43 H 10.426380 7.483036 0.000000 44 H 5.531144 4.165460 9.326989 0.000000 45 H 11.601982 9.282889 2.275946 10.376260 0.000000 46 H 8.397926 7.972718 4.767866 7.614229 4.292868 47 H 13.148674 11.233687 4.712729 11.635712 2.464320 48 H 10.445805 10.201509 6.321614 9.276678 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891415 0.0619910 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3196940660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 0.000002 0.000005 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1664 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2354 2248. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 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 0.000000199 -0.000003096 -0.000001635 2 9 0.000000093 -0.000002401 -0.000001010 3 9 0.000000243 0.000001172 -0.000001116 4 8 0.000000175 0.000001485 0.000000508 5 7 -0.000000059 -0.000001178 0.000002451 6 7 0.000000103 -0.000000230 -0.000001288 7 7 -0.000000278 0.000000319 0.000003209 8 7 -0.000000512 -0.000001572 0.000004029 9 7 0.000000063 0.000002567 0.000001176 10 6 -0.000000064 0.000000162 -0.000000289 11 6 0.000000191 -0.000000621 -0.000001761 12 6 -0.000000128 -0.000001356 0.000001156 13 6 0.000000244 0.000000347 -0.000000214 14 6 0.000000204 0.000001009 -0.000002769 15 6 -0.000000078 -0.000000923 -0.000001335 16 6 -0.000000158 -0.000000891 -0.000000907 17 6 -0.000000030 0.000001819 -0.000000299 18 6 0.000000144 -0.000001193 -0.000000896 19 6 0.000000209 -0.000000608 -0.000000979 20 6 0.000000069 0.000002135 -0.000000451 21 6 -0.000000325 -0.000001586 0.000003099 22 6 -0.000000110 -0.000002397 -0.000001218 23 6 -0.000000115 0.000000884 -0.000001036 24 6 0.000000041 -0.000000243 -0.000000415 25 6 -0.000000034 0.000000318 0.000004244 26 6 -0.000000091 -0.000001169 -0.000000477 27 6 -0.000000002 0.000001320 0.000000130 28 6 0.000000165 -0.000000287 -0.000000070 29 6 -0.000000158 0.000002048 0.000000349 30 6 -0.000000053 0.000001163 0.000000501 31 6 0.000000029 0.000002046 0.000000888 32 1 0.000000058 -0.000001300 -0.000002192 33 1 -0.000000138 -0.000001351 0.000001380 34 1 -0.000000029 -0.000002438 0.000000570 35 1 0.000000141 0.000001893 -0.000002258 36 1 0.000000172 0.000001457 -0.000003020 37 1 0.000000221 0.000000630 -0.000003881 38 1 -0.000000170 0.000001476 0.000001489 39 1 0.000000011 0.000002797 0.000000058 40 1 0.000000043 -0.000001570 -0.000001459 41 1 0.000000081 0.000003286 -0.000000360 42 1 -0.000000122 -0.000003036 0.000002356 43 1 0.000000031 -0.000003589 -0.000001155 44 1 -0.000000295 0.000000955 0.000005117 45 1 0.000000002 -0.000002307 -0.000001031 46 1 -0.000000003 0.000001831 0.000000114 47 1 -0.000000000 -0.000000960 -0.000000220 48 1 0.000000019 0.000003186 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005117 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000089 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= 1.50D-11 DEPred=-4.64D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.77530106D-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: 0.34221 0.65779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 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-0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 -0.00000 0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07816 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 -0.00000 0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 -0.00000 -0.00000 -0.00000 3.12557 D5 -2.88202 -0.00000 -0.00001 0.00000 -0.00001 -2.88203 D6 -0.80307 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D84 -0.00808 0.00000 -0.00000 0.00000 -0.00000 -0.00809 D85 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D86 -3.12533 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D88 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D89 -2.95278 0.00000 0.00003 0.00001 0.00004 -2.95275 D90 0.18917 0.00000 0.00003 0.00001 0.00004 0.18921 D91 0.19858 0.00000 0.00003 0.00001 0.00004 0.19862 D92 -2.94265 0.00000 0.00002 0.00001 0.00004 -2.94262 D93 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 0.00000 0.00000 -3.13239 D102 0.02369 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 -0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 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 0.000026 0.000004 NO Predicted change in Energy=-3.984668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571599 2.611210 2 9 0 -3.549518 -0.897113 1.751084 3 9 0 -6.947303 -0.978502 -1.464752 4 8 0 -0.786411 0.288419 -1.238376 5 7 0 -2.180503 2.002254 0.773474 6 7 0 1.563252 -1.046946 0.241365 7 7 0 -1.974218 2.736707 -0.338715 8 7 0 -3.798846 3.473456 0.762249 9 7 0 8.678212 0.816175 -1.719441 10 6 0 -1.504052 -0.188484 -0.127715 11 6 0 -0.870765 -1.550170 0.279576 12 6 0 -1.369821 0.828196 1.031387 13 6 0 -2.977508 -0.400401 -0.488769 14 6 0 -0.778391 -2.495476 -0.920800 15 6 0 0.492168 -1.365288 0.895438 16 6 0 -3.933657 -0.749676 0.462343 17 6 0 -3.426580 -0.254431 -1.801819 18 6 0 2.659908 -0.941236 1.072559 19 6 0 -5.271459 -0.949360 0.170852 20 6 0 -4.760816 -0.446788 -2.148047 21 6 0 -3.278456 2.444675 1.407115 22 6 0 2.403256 -1.186834 2.393777 23 6 0 -5.659425 -0.790766 -1.151132 24 6 0 3.963364 -0.574838 0.487434 25 6 0 -2.968104 3.607882 -0.299695 26 6 0 5.148913 -0.668154 1.227463 27 6 0 4.018631 -0.123106 -0.836917 28 6 0 6.363535 -0.309330 0.665082 29 6 0 5.229476 0.236655 -1.409416 30 6 0 6.405812 0.145886 -0.657919 31 6 0 7.664659 0.517264 -1.246604 32 1 0 -1.528615 -1.982824 1.041198 33 1 0 -0.322127 1.130778 1.103911 34 1 0 -1.694207 0.405378 1.982303 35 1 0 -0.109021 -2.071979 -1.670132 36 1 0 -1.764327 -2.646641 -1.366333 37 1 0 -0.385604 -3.463936 -0.603909 38 1 0 -1.010265 1.228956 -1.350758 39 1 0 -2.700468 0.008075 -2.562260 40 1 0 -5.980416 -1.215576 0.944481 41 1 0 -5.107689 -0.334449 -3.168000 42 1 0 -3.645421 1.993849 2.318732 43 1 0 3.080918 -1.154972 3.233782 44 1 0 -3.090111 4.364758 -1.060836 45 1 0 5.128712 -1.036444 2.247638 46 1 0 3.098633 -0.057533 -1.406021 47 1 0 7.280438 -0.384472 1.238732 48 1 0 5.271307 0.588776 -2.434044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970453 3.352053 6.051194 2.988020 0.000000 6 N 2.561594 5.333116 8.680153 3.081193 4.857619 7 N 5.886854 4.478112 6.308907 2.866076 1.348681 8 N 7.036570 4.487965 5.890011 4.818892 2.187143 9 N 9.348776 12.825649 15.730303 9.491525 11.204155 10 C 3.804044 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125306 6.347739 2.385729 3.818254 12 C 3.567247 2.871539 6.372061 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955739 4.168078 6.375936 2.801962 5.006602 15 C 1.746457 4.157709 7.814462 2.987085 4.300975 16 C 5.213294 1.352832 3.584427 3.724948 3.277724 17 C 6.213514 3.612655 3.610177 2.753660 3.643827 18 C 2.536445 6.246544 9.936691 4.327769 5.673020 19 C 6.521841 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603380 21 C 5.810728 3.370361 5.781539 4.225914 1.342661 22 C 1.716613 5.994373 10.117539 5.053997 5.814337 23 C 7.468286 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625226 11.091286 5.126792 6.668607 25 C 7.005991 4.983846 6.182742 4.081635 2.085677 26 C 4.704224 8.717184 12.396078 6.497958 7.813931 27 C 4.970671 8.035777 11.017149 4.839313 6.748316 28 C 6.078994 9.989670 13.496754 7.423085 8.851878 29 C 6.288890 9.399199 12.237386 6.018541 7.924023 30 C 6.759238 10.295618 13.424638 7.217016 8.900550 31 C 8.193567 11.693775 14.689940 8.454173 10.159386 32 H 2.793052 2.401407 6.053976 3.302403 4.046910 33 H 3.272997 3.866165 7.412155 2.532081 2.078995 34 H 3.201766 2.278624 6.433687 3.348215 2.061011 35 H 4.394176 4.992198 6.928200 2.493340 5.182820 36 H 4.823984 3.995754 5.445697 3.096331 5.134609 37 H 3.898087 4.705840 7.069252 3.826665 5.915918 38 H 5.159412 4.537554 6.335162 0.973319 2.545547 39 H 6.413114 4.488339 4.495939 2.344114 3.920999 40 H 6.937533 2.580948 2.606813 5.831341 4.982270 41 H 8.317334 5.190556 2.588443 4.773348 5.437262 42 H 5.662991 2.947725 5.835412 4.871904 2.129291 43 H 2.453563 6.799085 11.075764 6.086034 6.610880 44 H 7.964207 5.983748 6.602386 4.685627 3.126261 45 H 4.431681 8.693541 12.633896 6.992585 8.051799 46 H 4.896165 7.407437 10.088233 3.904018 6.071424 47 H 6.783164 10.854181 14.494492 8.465395 9.768435 48 H 7.114330 9.875734 12.356792 6.181892 8.235020 6 7 8 9 10 6 N 0.000000 7 N 5.212122 0.000000 8 N 7.032599 2.254814 0.000000 9 N 7.611742 10.911879 12.996033 0.000000 10 C 3.206483 2.970239 4.412246 10.354778 0.000000 11 C 2.485787 4.469587 5.834676 10.038855 1.555997 12 C 3.569763 2.425880 3.601389 10.417780 1.547634 13 C 4.644311 3.297053 4.152879 11.783480 1.531777 14 C 2.988672 5.398571 6.898112 10.051478 2.545149 15 C 1.294749 4.942931 6.468692 8.866098 2.533102 16 C 5.509375 4.078721 4.235913 12.894623 2.562437 17 C 5.449872 3.632759 4.539842 12.152324 2.550115 18 C 1.380113 6.082276 7.829514 6.863216 4.398392 19 C 6.835771 4.971775 4.698897 14.187446 3.855052 20 C 6.786996 4.601462 4.976295 13.505045 3.841220 21 C 6.082148 2.198692 1.321003 12.465523 3.526718 22 C 2.314747 6.482513 7.927563 7.765673 4.756226 23 C 7.360145 5.165640 5.030543 14.438596 4.321718 24 C 2.458449 6.848630 8.758773 5.388414 5.515461 25 C 6.518693 1.322225 1.354964 12.060098 4.072520 26 C 3.738025 8.048912 9.870752 4.831503 6.806506 27 C 2.836380 6.658902 8.752458 4.834542 5.568417 28 C 4.875072 8.933312 10.844025 3.508624 7.908353 29 C 4.220653 7.699992 9.833799 3.510802 6.867598 30 C 5.067736 8.777195 10.827033 2.596134 7.934663 31 C 6.472092 9.932681 12.007769 1.157675 9.263653 32 H 3.327948 4.937276 5.916312 10.937770 2.141639 33 H 3.006846 2.718379 4.206239 9.438029 2.157383 34 H 3.968772 3.301610 3.915500 11.020831 2.200229 35 H 2.738797 5.326827 7.091059 9.249828 2.805835 36 H 4.026971 5.484569 6.791591 11.007378 2.764860 37 H 3.217820 6.406403 7.851370 10.085460 3.493748 38 H 3.786498 2.055906 4.156773 9.704272 1.936180 39 H 5.210824 3.594026 4.926221 11.438431 2.719752 40 H 7.578241 5.772067 5.174889 15.036617 4.716180 41 H 7.525482 5.220679 5.626727 13.909468 4.717079 42 H 6.379041 3.225955 2.153002 13.021739 3.915756 43 H 3.357013 7.311792 8.652281 7.729782 5.766776 44 H 7.255071 2.101720 2.149503 12.309331 4.911040 45 H 4.091179 8.448521 10.111719 5.636387 7.096118 46 H 2.459718 5.889035 8.046396 5.656262 4.778695 47 H 5.841218 9.893369 11.741430 3.485127 8.892292 48 H 4.856240 7.842298 10.040186 3.488462 7.199220 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067916 0.000000 15 C 1.507002 2.880426 3.858198 2.488044 0.000000 16 C 3.171041 3.063780 1.393136 3.862202 4.489373 17 C 3.541657 3.664614 1.395375 3.579299 4.885262 18 C 3.669506 4.401283 5.874582 4.267440 2.215917 19 C 4.442848 4.372986 2.449217 4.875432 5.823866 20 C 4.716280 4.820086 2.436296 4.643594 6.140055 21 C 4.798657 2.529242 3.432114 6.006214 5.384723 22 C 3.914215 4.489160 6.154687 4.777221 2.434979 23 C 5.055183 5.077906 2.789944 5.175285 6.508503 24 C 4.935917 5.541412 7.011356 5.306243 3.583362 25 C 5.598204 3.471735 4.012751 6.513954 6.175293 26 C 6.157350 6.691143 8.309985 6.564074 4.720329 27 C 5.214332 5.781949 7.010282 5.352251 4.120681 28 C 7.350061 7.825147 9.412478 7.635533 5.970014 29 C 6.577111 7.061031 8.282996 6.617988 5.506421 30 C 7.530211 7.986223 9.400731 7.658896 6.298235 31 C 8.913865 9.322433 10.708508 8.970388 7.718613 32 H 1.095456 2.815518 2.635176 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178199 2.633796 34 H 2.720571 1.090066 2.898680 4.204959 3.016085 35 H 2.157289 4.159186 3.523919 1.090369 2.728184 36 H 2.170188 4.240187 2.699541 1.092437 3.442272 37 H 2.162967 4.697368 4.014533 1.092069 2.724490 38 H 3.225056 2.442233 2.695899 3.756331 3.746038 39 H 3.721823 3.918866 2.131423 3.557603 4.902522 40 H 5.163582 5.044020 3.425809 5.672607 6.474500 41 H 5.596005 5.740927 3.423491 5.335051 6.995181 42 H 4.941350 2.862580 3.749748 6.234458 5.516268 43 H 4.949678 5.347202 7.150614 5.826814 3.494812 44 H 6.458218 4.454669 4.800696 7.240613 7.035138 45 H 6.334896 6.869285 8.579236 6.860149 4.840881 46 H 4.563477 5.166483 6.154543 4.605467 3.714916 47 H 8.289810 8.737307 10.402402 8.606082 6.867348 48 H 7.047260 7.494738 8.532615 6.957109 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766024 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394961 4.195756 6.844011 4.125515 4.816339 22 C 6.639127 7.242885 1.368139 7.993688 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898996 7.743037 1.474997 9.247834 9.114465 25 C 4.527837 4.169418 7.365601 5.127896 4.803184 26 C 9.115104 9.104218 2.508727 10.477578 10.471188 27 C 8.082051 7.508625 2.482249 9.381048 8.882708 28 C 10.308597 10.096285 3.779179 11.663060 11.475354 29 C 9.404219 8.678852 3.761690 10.685201 10.040847 30 C 10.438469 9.906801 4.267105 11.757767 11.281193 31 C 11.791801 11.131908 5.705548 13.095928 12.495376 32 H 2.764047 3.830451 4.316203 3.979250 4.793518 33 H 4.121997 4.472102 3.631357 5.449170 5.724150 34 H 2.942714 4.213792 4.647506 4.232423 5.214410 35 H 4.574251 3.785105 4.058066 5.594663 4.950640 36 H 3.412994 2.945404 5.332021 4.188517 3.798602 37 H 4.592688 4.580769 4.295312 5.549318 5.534440 38 H 3.968443 2.870971 4.904321 5.021765 4.184545 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837988 2.167713 8.870518 3.398951 1.083164 42 H 3.325085 4.699106 7.065751 3.989971 5.210847 43 H 7.553105 8.277426 2.212197 8.898652 9.537210 44 H 5.402692 4.690328 8.109727 5.874962 5.208095 45 H 9.240998 9.497509 2.735849 10.605856 10.838473 46 H 7.309100 6.540171 2.667728 8.563896 7.903989 47 H 11.246870 11.131132 4.656919 12.609900 12.508635 48 H 9.742272 8.761504 4.632127 10.968193 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762533 8.816466 0.000000 24 C 7.899825 2.538231 9.763687 0.000000 25 C 2.088677 7.687367 5.226496 8.133878 0.000000 26 C 8.985684 3.027862 11.067651 1.400670 9.300680 27 C 8.054605 3.765413 9.706145 1.400365 7.938724 28 C 10.055006 4.409332 12.168894 2.421337 10.166358 29 C 9.230012 4.947537 10.940314 2.420662 8.932915 30 C 10.165326 5.206673 12.111586 2.792281 9.999202 31 C 11.424050 6.621079 13.388476 4.230740 11.113245 32 H 4.774786 4.233518 4.826065 5.696569 5.926729 33 H 3.249329 3.802998 6.104449 4.653451 3.886817 34 H 2.645641 4.415161 5.193470 5.933259 4.133565 35 H 6.317826 4.859051 5.719952 4.845703 6.504865 36 H 5.992170 5.799845 4.319997 6.366730 6.458007 37 H 6.879280 4.684981 5.937885 5.333989 7.534751 38 H 3.772072 5.613350 5.072851 5.600857 3.255328 39 H 4.693296 7.213744 3.374146 7.351671 4.260216 40 H 4.572970 8.508069 2.162195 9.974878 5.821318 41 H 5.656969 9.384786 2.140186 9.782841 5.324187 42 H 1.081181 6.834389 4.883671 8.236833 3.149607 43 H 7.532317 1.079745 9.785382 2.942396 8.471180 44 H 3.132568 8.540001 5.760986 8.749187 1.080316 45 H 9.138115 2.733511 11.313527 2.160887 9.675593 46 H 7.405541 4.024591 8.792393 2.144887 7.173877 47 H 10.932642 5.075905 13.164975 3.406416 11.105776 48 H 9.554963 5.889512 11.091884 3.405840 9.030966 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144737 8.076389 7.523522 8.388893 33 H 5.760529 4.917440 6.853069 6.159267 7.024188 34 H 6.967821 6.392480 8.195918 7.711654 8.523404 35 H 6.165440 4.640028 7.103108 5.822140 6.956044 36 H 7.644283 6.331753 8.697804 7.564954 8.663211 37 H 6.465384 5.532876 7.557298 6.772912 7.691363 38 H 6.941305 5.232771 7.797618 6.318423 7.526703 39 H 8.742543 6.938321 9.626662 8.016565 9.304291 40 H 11.146376 10.215077 12.380325 11.546059 12.563435 41 H 11.163750 9.421694 12.094714 10.501227 11.793724 42 H 9.252969 8.554374 10.402807 9.785225 10.644375 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922099 8.409832 10.686315 9.293992 10.398740 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348058 3.339769 0.000000 34 H 9.900845 2.572277 1.783362 0.000000 35 H 8.204491 3.061781 4.242449 4.689391 0.000000 36 H 9.946376 2.508470 4.738242 4.531347 1.778360 37 H 9.003874 2.491294 4.902252 4.834514 1.775070 38 H 8.704692 4.038027 2.551190 3.500764 3.436627 39 H 10.460692 4.280400 4.511958 4.671559 3.440655 40 H 13.928089 4.518468 6.127563 4.698527 6.484049 41 H 12.944113 5.765784 6.580099 6.222928 5.499936 42 H 11.950307 4.682615 3.642110 2.538437 6.704335 43 H 6.624267 5.171126 4.619709 5.177132 5.921569 44 H 11.423783 6.866485 4.775615 5.185165 7.119671 45 H 4.588547 6.831627 5.976337 6.978644 6.622319 46 H 4.604824 5.577369 4.406068 5.887813 3.796945 47 H 2.671638 8.955063 7.753267 9.039967 8.118699 48 H 2.672688 8.057875 6.640587 8.249614 6.050711 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792830 0.000000 39 H 3.058450 4.609620 2.411446 0.000000 40 H 5.016295 6.225315 5.995519 4.955059 0.000000 41 H 4.446381 6.218227 4.747155 2.505785 4.295408 42 H 6.217103 6.996832 4.581950 5.353533 4.200140 43 H 6.845621 5.663564 6.590818 8.268687 9.346247 44 H 7.142181 8.295276 3.774000 4.624585 6.596612 45 H 7.947799 6.665712 7.467765 9.247821 11.186734 46 H 5.509395 4.938306 4.305943 5.913608 9.449605 47 H 9.680472 8.464432 8.834272 10.687381 13.290130 48 H 7.817165 7.195450 6.406362 7.993925 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426377 7.483049 0.000000 44 H 5.531121 4.165461 9.326991 0.000000 45 H 11.601975 9.282949 2.275959 10.376321 0.000000 46 H 8.397914 7.972717 4.767857 7.614221 4.292868 47 H 13.148668 11.233753 4.712734 11.635785 2.464322 48 H 10.445793 10.201527 6.321606 9.276694 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619909 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3195610072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3081 376. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000081 -0.000003059 -0.000001685 2 9 0.000000034 -0.000002352 -0.000001051 3 9 0.000000107 0.000001167 -0.000001142 4 8 0.000000022 0.000001406 0.000000396 5 7 -0.000000042 -0.000001235 0.000002098 6 7 -0.000000093 -0.000000141 -0.000000851 7 7 -0.000000426 0.000000219 0.000003349 8 7 -0.000000317 -0.000000970 0.000003953 9 7 -0.000000081 0.000002549 0.000001251 10 6 0.000000065 0.000000086 -0.000000136 11 6 0.000000185 -0.000000494 -0.000001628 12 6 -0.000000058 -0.000001266 0.000001137 13 6 0.000000068 0.000000314 -0.000000434 14 6 0.000000197 0.000000944 -0.000002802 15 6 0.000000340 -0.000000998 -0.000001595 16 6 0.000000024 -0.000000858 -0.000000648 17 6 -0.000000016 0.000001820 -0.000000364 18 6 -0.000000070 -0.000001061 -0.000001136 19 6 0.000000060 -0.000000607 -0.000001083 20 6 0.000000057 0.000002137 -0.000000486 21 6 -0.000000126 -0.000001880 0.000003016 22 6 0.000000148 -0.000002626 -0.000001215 23 6 0.000000078 0.000000933 -0.000000984 24 6 0.000000083 -0.000000288 -0.000000361 25 6 -0.000000158 0.000000064 0.000004331 26 6 -0.000000027 -0.000001044 -0.000000566 27 6 -0.000000078 0.000001232 0.000000036 28 6 -0.000000123 -0.000000407 0.000000215 29 6 -0.000000229 0.000001959 0.000000371 30 6 -0.000000082 0.000001141 0.000000421 31 6 0.000000349 0.000002225 0.000000721 32 1 0.000000083 -0.000001303 -0.000002192 33 1 -0.000000132 -0.000001349 0.000001438 34 1 -0.000000100 -0.000002478 0.000000600 35 1 0.000000169 0.000001923 -0.000002279 36 1 0.000000191 0.000001446 -0.000003004 37 1 0.000000229 0.000000671 -0.000003919 38 1 -0.000000121 0.000001456 0.000001541 39 1 0.000000061 0.000002780 0.000000097 40 1 0.000000053 -0.000001564 -0.000001381 41 1 0.000000089 0.000003288 -0.000000353 42 1 -0.000000255 -0.000003019 0.000002483 43 1 0.000000063 -0.000003589 -0.000001127 44 1 -0.000000329 0.000000972 0.000005185 45 1 0.000000031 -0.000002236 -0.000000991 46 1 0.000000076 0.000001795 0.000000103 47 1 0.000000064 -0.000000892 -0.000000149 48 1 0.000000020 0.000003188 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005185 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000076 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= 3.27D-11 DEPred=-3.98D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.73918455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45100 0.54900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 -0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 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1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00273 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.443038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571592 2.611210 2 9 0 -3.549520 -0.897127 1.751077 3 9 0 -6.947296 -0.978513 -1.464768 4 8 0 -0.786410 0.288432 -1.238370 5 7 0 -2.180515 2.002254 0.773484 6 7 0 1.563254 -1.046939 0.241365 7 7 0 -1.974236 2.736709 -0.338706 8 7 0 -3.798856 3.473458 0.762272 9 7 0 8.678220 0.816144 -1.719452 10 6 0 -1.504053 -0.188477 -0.127713 11 6 0 -0.870764 -1.550163 0.279575 12 6 0 -1.369828 0.828198 1.031393 13 6 0 -2.977507 -0.400398 -0.488773 14 6 0 -0.778389 -2.495468 -0.920801 15 6 0 0.492169 -1.365281 0.895438 16 6 0 -3.933657 -0.749682 0.462336 17 6 0 -3.426577 -0.254422 -1.801822 18 6 0 2.659910 -0.941230 1.072559 19 6 0 -5.271457 -0.949371 0.170840 20 6 0 -4.760810 -0.446783 -2.148055 21 6 0 -3.278462 2.444676 1.407134 22 6 0 2.403258 -1.186828 2.393777 23 6 0 -5.659420 -0.790772 -1.151144 24 6 0 3.963366 -0.574837 0.487433 25 6 0 -2.968121 3.607885 -0.299677 26 6 0 5.148912 -0.668129 1.227470 27 6 0 4.018638 -0.123135 -0.836928 28 6 0 6.363535 -0.309312 0.665087 29 6 0 5.229485 0.236619 -1.409430 30 6 0 6.405817 0.145874 -0.657925 31 6 0 7.664666 0.517243 -1.246612 32 1 0 -1.528612 -1.982818 1.041197 33 1 0 -0.322136 1.130784 1.103921 34 1 0 -1.694215 0.405375 1.982307 35 1 0 -0.109019 -2.071969 -1.670133 36 1 0 -1.764324 -2.646632 -1.366335 37 1 0 -0.385601 -3.463928 -0.603912 38 1 0 -1.010270 1.228968 -1.350750 39 1 0 -2.700463 0.008092 -2.562260 40 1 0 -5.980414 -1.215596 0.944465 41 1 0 -5.107681 -0.334440 -3.168008 42 1 0 -3.645422 1.993850 2.318753 43 1 0 3.080920 -1.154969 3.233781 44 1 0 -3.090133 4.364762 -1.060817 45 1 0 5.128708 -1.036394 2.247654 46 1 0 3.098643 -0.057579 -1.406039 47 1 0 7.280436 -0.384436 1.238744 48 1 0 5.271319 0.588715 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541219 4.239943 6.293880 0.000000 5 N 4.970452 3.352055 6.051194 2.988020 0.000000 6 N 2.561594 5.333116 8.680151 3.081193 4.857626 7 N 5.886854 4.478110 6.308899 2.866074 1.348681 8 N 7.036568 4.487974 5.890027 4.818898 2.187143 9 N 9.348777 12.825657 15.730302 9.491530 11.204182 10 C 3.804043 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347737 2.385730 3.818254 12 C 3.567246 2.871540 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168068 6.375929 2.801967 5.006602 15 C 1.746457 4.157708 7.814461 2.987084 4.300977 16 C 5.213296 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246547 9.936690 4.327768 5.673028 19 C 6.521843 2.337722 2.341901 4.861448 4.316155 20 C 7.363719 4.107707 2.351667 4.142937 4.603379 21 C 5.810725 3.370373 5.781556 4.225920 1.342661 22 C 1.716613 5.994376 10.117540 5.053994 5.814341 23 C 7.468288 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625229 11.091285 5.126793 6.668620 25 C 7.005989 4.983849 6.182743 4.081638 2.085677 26 C 4.704224 8.717185 12.396077 6.497955 7.813933 27 C 4.970673 8.035785 11.017148 4.839321 6.748347 28 C 6.078994 9.989672 13.496753 7.423083 8.851885 29 C 6.288891 9.399207 12.237385 6.018549 7.924056 30 C 6.759239 10.295624 13.424637 7.217020 8.900571 31 C 8.193568 11.693782 14.689939 8.454177 10.159411 32 H 2.793052 2.401400 6.053976 3.302404 4.046906 33 H 3.272994 3.866166 7.412155 2.532080 2.078995 34 H 3.201766 2.278626 6.433688 3.348215 2.061011 35 H 4.394176 4.992191 6.928193 2.493346 5.182822 36 H 4.823985 3.995742 5.445687 3.096336 5.134606 37 H 3.898089 4.705828 7.069243 3.826669 5.915917 38 H 5.159411 4.537554 6.335159 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344115 3.920996 40 H 6.937535 2.580948 2.606813 5.831342 4.982271 41 H 8.317335 5.190557 2.588443 4.773349 5.437260 42 H 5.662987 2.947745 5.835439 4.871911 2.129291 43 H 2.453563 6.799090 11.075767 6.086032 6.610886 44 H 7.964206 5.983749 6.602383 4.685630 3.126261 45 H 4.431680 8.693539 12.633895 6.992578 8.051788 46 H 4.896167 7.407448 10.088233 3.904033 6.071469 47 H 6.783163 10.854182 14.494490 8.465391 9.768436 48 H 7.114332 9.875745 12.356791 6.181904 8.235064 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032606 2.254814 0.000000 9 N 7.611742 10.911913 12.996064 0.000000 10 C 3.206485 2.970236 4.412251 10.354785 0.000000 11 C 2.485787 4.469585 5.834680 10.038855 1.555997 12 C 3.569769 2.425880 3.601389 10.417800 1.547634 13 C 4.644311 3.297045 4.152888 11.783485 1.531777 14 C 2.988672 5.398570 6.898118 10.051471 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509375 4.078715 4.235923 12.894628 2.562437 17 C 5.449872 3.632749 4.539852 12.152325 2.550115 18 C 1.380113 6.082286 7.829521 6.863217 4.398394 19 C 6.835771 4.971769 4.698911 14.187449 3.855052 20 C 6.786994 4.601452 4.976308 13.505044 3.841220 21 C 6.082155 2.198692 1.321003 12.465548 3.526724 22 C 2.314747 6.482519 7.927565 7.765674 4.756226 23 C 7.360144 5.165632 5.030558 14.438596 4.321718 24 C 2.458449 6.848647 8.758785 5.388414 5.515465 25 C 6.518701 1.322225 1.354964 12.060133 4.072522 26 C 3.738027 8.048917 9.870750 4.831504 6.806506 27 C 2.836378 6.658939 8.752492 4.834542 5.568426 28 C 4.875073 8.933324 10.844029 3.508624 7.908354 29 C 4.220651 7.700032 9.833836 3.510803 6.867607 30 C 5.067736 8.777222 10.827055 2.596135 7.934668 31 C 6.472092 9.932711 12.007795 1.157675 9.263659 32 H 3.327948 4.937271 5.916312 10.937769 2.141638 33 H 3.006855 2.718382 4.206237 9.438052 2.157382 34 H 3.968778 3.301610 3.915499 11.020850 2.200229 35 H 2.738796 5.326829 7.091068 9.249821 2.805837 36 H 4.026971 5.484564 6.791597 11.007372 2.764860 37 H 3.217820 6.406402 7.851375 10.085450 3.493748 38 H 3.786503 2.055905 4.156778 9.704288 1.936180 39 H 5.210824 3.594015 4.926229 11.438431 2.719753 40 H 7.578240 5.772062 5.174903 15.036621 4.716179 41 H 7.525480 5.220668 5.626740 13.909465 4.717079 42 H 6.379047 3.225955 2.153002 13.021760 3.915764 43 H 3.357013 7.311800 8.652283 7.729785 5.766777 44 H 7.255080 2.101720 2.149503 12.309371 4.911041 45 H 4.091182 8.448513 10.111702 5.636387 7.096115 46 H 2.459714 5.889087 8.046445 5.656262 4.778709 47 H 5.841219 9.893374 11.741425 3.485128 8.892291 48 H 4.856237 7.842351 10.040238 3.488463 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862195 4.489373 17 C 3.541658 3.664613 1.395375 3.579299 4.885262 18 C 3.669506 4.401290 5.874583 4.267439 2.215917 19 C 4.442845 4.372986 2.449217 4.875423 5.823865 20 C 4.716280 4.820086 2.436296 4.643591 6.140055 21 C 4.798661 2.529243 3.432125 6.006220 5.384725 22 C 3.914214 4.489164 6.154689 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175279 6.508503 24 C 4.935917 5.541422 7.011357 5.306241 3.583362 25 C 5.598205 3.471736 4.012752 6.513957 6.175297 26 C 6.157352 6.691144 8.309985 6.564079 4.720330 27 C 5.214330 5.781974 7.010287 5.352239 4.120680 28 C 7.350062 7.825152 9.412479 7.635536 5.970014 29 C 6.577109 7.061056 8.283001 6.617976 5.506420 30 C 7.530211 7.986239 9.400734 7.658891 6.298234 31 C 8.913864 9.322450 10.708512 8.970382 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178202 2.633799 34 H 2.720569 1.090066 2.898680 4.204958 3.016087 35 H 2.157289 4.159188 3.523916 1.090369 2.728184 36 H 2.170188 4.240185 2.699536 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724491 38 H 3.225057 2.442234 2.695896 3.756334 3.746040 39 H 3.721826 3.918865 2.131424 3.557607 4.902523 40 H 5.163578 5.044021 3.425809 5.672597 6.474499 41 H 5.596006 5.740927 3.423492 5.335049 6.995181 42 H 4.941356 2.862580 3.749764 6.234466 5.516271 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035141 45 H 6.334900 6.869277 8.579233 6.860161 4.840883 46 H 4.563473 5.166518 6.154551 4.605446 3.714914 47 H 8.289811 8.737307 10.402401 8.606088 6.867349 48 H 7.047256 7.494771 8.532622 6.957091 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624513 6.766024 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394974 4.195768 6.844016 4.125531 4.816354 22 C 6.639130 7.242886 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898998 7.743036 1.474997 9.247836 9.114464 25 C 4.527838 4.169417 7.365609 5.127897 4.803183 26 C 9.115104 9.104217 2.508727 10.477578 10.471186 27 C 8.082056 7.508627 2.482249 9.381051 8.882708 28 C 10.308598 10.096284 3.779179 11.663061 11.475353 29 C 9.404225 8.678853 3.761690 10.685204 10.040846 30 C 10.438473 9.906801 4.267106 11.757769 11.281192 31 C 11.791806 11.131909 5.705548 13.095930 12.495375 32 H 2.764045 3.830454 4.316203 3.979248 4.793520 33 H 4.121998 4.472101 3.631366 5.449171 5.724150 34 H 2.942715 4.213792 4.647514 4.232424 5.214410 35 H 4.574245 3.785103 4.058065 5.594655 4.950636 36 H 3.412984 2.945403 5.332021 4.188506 3.798598 37 H 4.592680 4.580769 4.295311 5.549308 5.534437 38 H 3.968441 2.870966 4.904325 5.021763 4.184541 39 H 3.353083 1.083707 6.545740 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325107 4.699123 7.065755 3.989997 5.210869 43 H 7.553108 8.277427 2.212197 8.898655 9.537212 44 H 5.402691 4.690324 8.109737 5.874961 5.208091 45 H 9.240997 9.497507 2.735849 10.605855 10.838471 46 H 7.309108 6.540174 2.667728 8.563901 7.903990 47 H 11.246870 11.131130 4.656919 12.609900 12.508632 48 H 9.742280 8.761506 4.632127 10.968197 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762549 8.816467 0.000000 24 C 7.899835 2.538232 9.763687 0.000000 25 C 2.088677 7.687371 5.226497 8.133893 0.000000 26 C 8.985681 3.027860 11.067650 1.400670 9.300682 27 C 8.054634 3.765415 9.706146 1.400365 7.938762 28 C 10.055008 4.409331 12.168893 2.421337 10.166366 29 C 9.230044 4.947539 10.940315 2.420662 8.932957 30 C 10.165344 5.206674 12.111586 2.792281 9.999229 31 C 11.424072 6.621080 13.388476 4.230741 11.113276 32 H 4.774787 4.233518 4.826065 5.696569 5.926727 33 H 3.249326 3.803002 6.104449 4.653464 3.886818 34 H 2.645641 4.415167 5.193471 5.933270 4.133565 35 H 6.317834 4.859050 5.719945 4.845701 6.504871 36 H 5.992175 5.799845 4.319988 6.366729 6.458008 37 H 6.879284 4.684982 5.937878 5.333986 7.534753 38 H 3.772077 5.613352 5.072848 5.600865 3.255331 39 H 4.693305 7.213744 3.374146 7.351670 4.260215 40 H 4.572986 8.508071 2.162195 9.974879 5.821320 41 H 5.656983 9.384786 2.140186 9.782839 5.324187 42 H 1.081181 6.834388 4.883696 8.236840 3.149607 43 H 7.532318 1.079745 9.785384 2.942396 8.471186 44 H 3.132568 8.540006 5.760982 8.749203 1.080316 45 H 9.138098 2.733507 11.313526 2.160887 9.675581 46 H 7.405585 4.024595 8.792395 2.144887 7.173931 47 H 10.932637 5.075904 13.164974 3.406416 11.105776 48 H 9.555007 5.889515 11.091885 3.405840 9.031022 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076390 7.523520 8.388892 33 H 5.760531 4.917471 6.853075 6.159298 7.024208 34 H 6.967824 6.392503 8.195924 7.711678 8.523420 35 H 6.165444 4.640015 7.103110 5.822127 6.956039 36 H 7.644287 6.331742 8.697807 7.564943 8.663206 37 H 6.465391 5.532858 7.557302 6.772895 7.691356 38 H 6.941305 5.232792 7.797622 6.318444 7.526716 39 H 8.742540 6.938321 9.626660 8.016565 9.304290 40 H 11.146376 10.215080 12.380326 11.546063 12.563438 41 H 11.163748 9.421692 12.094712 10.501224 11.793721 42 H 9.252963 8.554400 10.402806 9.785253 10.644389 43 H 2.922138 4.302868 4.253103 5.302099 5.281336 44 H 9.922102 8.409873 10.686325 9.294037 10.398769 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348080 3.339766 0.000000 34 H 9.900863 2.572271 1.783362 0.000000 35 H 8.204485 3.061781 4.242454 4.689392 0.000000 36 H 9.946371 2.508470 4.738243 4.531343 1.778360 37 H 9.003865 2.491294 4.902254 4.834512 1.775070 38 H 8.704707 4.038027 2.551192 3.500765 3.436632 39 H 10.460691 4.280404 4.511957 4.671559 3.440658 40 H 13.928092 4.518465 6.127563 4.698528 6.484040 41 H 12.944110 5.765786 6.580099 6.222928 5.499933 42 H 11.950325 4.682619 3.642105 2.538436 6.704345 43 H 6.624270 5.171126 4.619714 5.177139 5.921568 44 H 11.423818 6.866482 4.775616 5.185165 7.119677 45 H 4.588547 6.831630 5.976327 6.978638 6.622330 46 H 4.604824 5.577365 4.406113 5.887843 3.796920 47 H 2.671638 8.955064 7.753268 9.039969 8.118705 48 H 2.672689 8.057872 6.640627 8.249644 6.050692 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792833 0.000000 39 H 3.058456 4.609624 2.411440 0.000000 40 H 5.016281 6.225303 5.995518 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295408 42 H 6.217112 6.996838 4.581956 5.353547 4.200167 43 H 6.845620 5.663563 6.590821 8.268687 9.346251 44 H 7.142181 8.295278 3.774002 4.624580 6.596611 45 H 7.947810 6.665730 7.467759 9.247818 11.186733 46 H 5.509375 4.938277 4.305975 5.913610 9.449610 47 H 9.680478 8.464442 8.834272 10.687378 13.290130 48 H 7.817147 7.195424 6.406392 7.993926 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137074 0.000000 43 H 10.426378 7.483048 0.000000 44 H 5.531116 4.165461 9.326998 0.000000 45 H 11.601974 9.282930 2.275949 10.376310 0.000000 46 H 8.397913 7.972756 4.767862 7.614277 4.292868 47 H 13.148665 11.233745 4.712731 11.635787 2.464321 48 H 10.445790 10.201566 6.321612 9.276756 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891420 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188717264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000125 -0.000002964 -0.000001697 2 9 -0.000000010 -0.000002296 -0.000000965 3 9 0.000000065 0.000001172 -0.000001163 4 8 -0.000000030 0.000001242 0.000000458 5 7 -0.000000177 -0.000001000 0.000002702 6 7 0.000000219 -0.000000183 -0.000001161 7 7 -0.000000149 0.000000248 0.000003301 8 7 -0.000000120 -0.000001193 0.000004215 9 7 -0.000000014 0.000002677 0.000001248 10 6 -0.000000022 -0.000000036 -0.000000153 11 6 0.000000028 -0.000000373 -0.000001754 12 6 -0.000000085 -0.000001309 0.000001054 13 6 -0.000000012 0.000000308 -0.000000411 14 6 0.000000193 0.000001040 -0.000002749 15 6 -0.000000119 -0.000001103 -0.000001397 16 6 0.000000047 -0.000000836 -0.000000932 17 6 0.000000101 0.000001818 -0.000000133 18 6 0.000000132 -0.000001049 -0.000000765 19 6 0.000000085 -0.000000607 -0.000001080 20 6 0.000000069 0.000002139 -0.000000495 21 6 -0.000000324 -0.000001997 0.000002735 22 6 -0.000000009 -0.000002667 -0.000001260 23 6 0.000000085 0.000000885 -0.000000845 24 6 -0.000000013 -0.000000301 -0.000000539 25 6 -0.000000447 0.000000151 0.000004142 26 6 -0.000000026 -0.000001076 -0.000000567 27 6 0.000000070 0.000001230 0.000000122 28 6 0.000000070 -0.000000342 -0.000000208 29 6 0.000000019 0.000002030 0.000000519 30 6 -0.000000051 0.000001223 0.000000461 31 6 -0.000000067 0.000001895 0.000000867 32 1 0.000000148 -0.000001353 -0.000002236 33 1 -0.000000077 -0.000001329 0.000001455 34 1 -0.000000079 -0.000002434 0.000000549 35 1 0.000000194 0.000001933 -0.000002327 36 1 0.000000224 0.000001447 -0.000002985 37 1 0.000000274 0.000000647 -0.000003920 38 1 -0.000000064 0.000001487 0.000001516 39 1 0.000000043 0.000002765 0.000000068 40 1 0.000000063 -0.000001557 -0.000001420 41 1 0.000000073 0.000003299 -0.000000376 42 1 -0.000000160 -0.000002985 0.000002323 43 1 -0.000000027 -0.000003545 -0.000001209 44 1 -0.000000290 0.000001002 0.000005144 45 1 0.000000034 -0.000002273 -0.000000991 46 1 0.000000014 0.000001883 0.000000123 47 1 -0.000000010 -0.000000937 -0.000000202 48 1 0.000000005 0.000003223 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001476 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 0.000000044 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= -4.64D-11 DEPred=-2.44D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.60139883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65907 0.34093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.827055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571595 2.611210 2 9 0 -3.549521 -0.897119 1.751080 3 9 0 -6.947298 -0.978511 -1.464764 4 8 0 -0.786411 0.288427 -1.238372 5 7 0 -2.180510 2.002255 0.773481 6 7 0 1.563253 -1.046941 0.241365 7 7 0 -1.974229 2.736709 -0.338708 8 7 0 -3.798850 3.473460 0.762266 9 7 0 8.678216 0.816156 -1.719448 10 6 0 -1.504053 -0.188480 -0.127713 11 6 0 -0.870765 -1.550166 0.279576 12 6 0 -1.369826 0.828197 1.031391 13 6 0 -2.977508 -0.400400 -0.488771 14 6 0 -0.778390 -2.495471 -0.920800 15 6 0 0.492168 -1.365284 0.895438 16 6 0 -3.933658 -0.749679 0.462338 17 6 0 -3.426577 -0.254428 -1.801821 18 6 0 2.659909 -0.941232 1.072559 19 6 0 -5.271458 -0.949367 0.170843 20 6 0 -4.760811 -0.446788 -2.148053 21 6 0 -3.278459 2.444677 1.407129 22 6 0 2.403257 -1.186831 2.393777 23 6 0 -5.659422 -0.790771 -1.151141 24 6 0 3.963365 -0.574837 0.487433 25 6 0 -2.968113 3.607886 -0.299682 26 6 0 5.148912 -0.668138 1.227467 27 6 0 4.018635 -0.123124 -0.836924 28 6 0 6.363535 -0.309318 0.665085 29 6 0 5.229481 0.236632 -1.409425 30 6 0 6.405815 0.145878 -0.657923 31 6 0 7.664663 0.517251 -1.246610 32 1 0 -1.528613 -1.982820 1.041198 33 1 0 -0.322133 1.130781 1.103918 34 1 0 -1.694212 0.405376 1.982306 35 1 0 -0.109020 -2.071972 -1.670132 36 1 0 -1.764325 -2.646635 -1.366334 37 1 0 -0.385602 -3.463931 -0.603911 38 1 0 -1.010269 1.228962 -1.350754 39 1 0 -2.700463 0.008083 -2.562260 40 1 0 -5.980416 -1.215588 0.944470 41 1 0 -5.107682 -0.334447 -3.168007 42 1 0 -3.645421 1.993851 2.318747 43 1 0 3.080919 -1.154971 3.233781 44 1 0 -3.090123 4.364764 -1.060821 45 1 0 5.128710 -1.036412 2.247648 46 1 0 3.098638 -0.057562 -1.406033 47 1 0 7.280436 -0.384449 1.238739 48 1 0 5.271314 0.588738 -2.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541221 4.239943 6.293879 0.000000 5 N 4.970453 3.352053 6.051196 2.988021 0.000000 6 N 2.561594 5.333118 8.680152 3.081193 4.857623 7 N 5.886854 4.478110 6.308905 2.866076 1.348681 8 N 7.036569 4.487971 5.890029 4.818898 2.187143 9 N 9.348777 12.825656 15.730302 9.491528 11.204172 10 C 3.804044 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125305 6.347737 2.385729 3.818254 12 C 3.567247 2.871540 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828645 14 C 3.955739 4.168074 6.375930 2.801964 5.006602 15 C 1.746457 4.157710 7.814462 2.987084 4.300977 16 C 5.213297 1.352832 3.584427 3.724948 3.277725 17 C 6.213514 3.612655 3.610177 2.753660 3.643828 18 C 2.536445 6.246548 9.936691 4.327769 5.673025 19 C 6.521844 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603382 21 C 5.810727 3.370368 5.781554 4.225919 1.342661 22 C 1.716613 5.994378 10.117540 5.053996 5.814340 23 C 7.468288 3.589690 1.338742 4.991844 4.858806 24 C 3.983086 7.625230 11.091285 5.126793 6.668615 25 C 7.005990 4.983847 6.182748 4.081639 2.085677 26 C 4.704224 8.717187 12.396077 6.497956 7.813932 27 C 4.970672 8.035784 11.017148 4.839318 6.748336 28 C 6.078994 9.989673 13.496753 7.423084 8.851882 29 C 6.288891 9.399206 12.237385 6.018546 7.924044 30 C 6.759238 10.295623 13.424637 7.217019 8.900563 31 C 8.193568 11.693781 14.689939 8.454176 10.159402 32 H 2.793052 2.401406 6.053976 3.302403 4.046908 33 H 3.272995 3.866165 7.412156 2.532082 2.078995 34 H 3.201767 2.278625 6.433688 3.348216 2.061011 35 H 4.394176 4.992196 6.928194 2.493342 5.182821 36 H 4.823985 3.995748 5.445689 3.096333 5.134608 37 H 3.898088 4.705835 7.069245 3.826666 5.915918 38 H 5.159412 4.537554 6.335159 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.921000 40 H 6.937536 2.580948 2.606813 5.831341 4.982272 41 H 8.317334 5.190557 2.588443 4.773347 5.437264 42 H 5.662989 2.947736 5.835434 4.871909 2.129291 43 H 2.453563 6.799090 11.075767 6.086033 6.610884 44 H 7.964207 5.983749 6.602390 4.685631 3.126261 45 H 4.431681 8.693542 12.633895 6.992581 8.051792 46 H 4.896167 7.407445 10.088232 3.904027 6.071452 47 H 6.783164 10.854184 14.494491 8.465392 9.768435 48 H 7.114331 9.875742 12.356790 6.181900 8.235048 6 7 8 9 10 6 N 0.000000 7 N 5.212128 0.000000 8 N 7.032603 2.254814 0.000000 9 N 7.611743 10.911900 12.996051 0.000000 10 C 3.206484 2.970238 4.412251 10.354783 0.000000 11 C 2.485787 4.469587 5.834680 10.038855 1.555997 12 C 3.569767 2.425880 3.601389 10.417793 1.547634 13 C 4.644311 3.297050 4.152889 11.783483 1.531777 14 C 2.988672 5.398571 6.898118 10.051473 2.545149 15 C 1.294749 4.942932 6.468695 8.866098 2.533102 16 C 5.509376 4.078718 4.235922 12.894627 2.562437 17 C 5.449871 3.632756 4.539854 12.152324 2.550115 18 C 1.380113 6.082282 7.829518 6.863217 4.398394 19 C 6.835771 4.971772 4.698910 14.187448 3.855052 20 C 6.786994 4.601459 4.976311 13.505043 3.841220 21 C 6.082152 2.198692 1.321003 12.465539 3.526723 22 C 2.314747 6.482517 7.927564 7.765674 4.756226 23 C 7.360144 5.165637 5.030559 14.438596 4.321718 24 C 2.458449 6.848640 8.758780 5.388414 5.515464 25 C 6.518698 1.322225 1.354964 12.060119 4.072523 26 C 3.738026 8.048915 9.870749 4.831504 6.806506 27 C 2.836379 6.658925 8.752479 4.834542 5.568423 28 C 4.875072 8.933319 10.844027 3.508624 7.908354 29 C 4.220651 7.700017 9.833822 3.510803 6.867604 30 C 5.067736 8.777212 10.827046 2.596135 7.934666 31 C 6.472092 9.932700 12.007784 1.157675 9.263657 32 H 3.327948 4.937274 5.916314 10.937770 2.141638 33 H 3.006851 2.718381 4.206237 9.438044 2.157383 34 H 3.968776 3.301610 3.915499 11.020844 2.200229 35 H 2.738797 5.326829 7.091066 9.249824 2.805836 36 H 4.026971 5.484567 6.791597 11.007374 2.764860 37 H 3.217820 6.406403 7.851375 10.085453 3.493748 38 H 3.786502 2.055908 4.156778 9.704283 1.936180 39 H 5.210822 3.594023 4.926232 11.438429 2.719752 40 H 7.578241 5.772064 5.174901 15.036620 4.716180 41 H 7.525479 5.220676 5.626744 13.909465 4.717079 42 H 6.379045 3.225955 2.153002 13.021752 3.915762 43 H 3.357013 7.311797 8.652282 7.729784 5.766777 44 H 7.255077 2.101720 2.149503 12.309354 4.911042 45 H 4.091181 8.448516 10.111707 5.636387 7.096116 46 H 2.459715 5.889068 8.046426 5.656262 4.778704 47 H 5.841219 9.893372 11.741425 3.485127 8.892291 48 H 4.856238 7.842332 10.040218 3.488463 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862198 4.489374 17 C 3.541656 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401288 5.874582 4.267440 2.215918 19 C 4.442847 4.372987 2.449217 4.875427 5.823866 20 C 4.716279 4.820087 2.436296 4.643590 6.140054 21 C 4.798660 2.529243 3.432123 6.006219 5.384725 22 C 3.914214 4.489163 6.154688 4.777221 2.434979 23 C 5.055182 5.077907 2.789944 5.175280 6.508503 24 C 4.935917 5.541419 7.011357 5.306242 3.583362 25 C 5.598206 3.471736 4.012755 6.513958 6.175296 26 C 6.157351 6.691144 8.309985 6.564077 4.720330 27 C 5.214331 5.781965 7.010285 5.352244 4.120680 28 C 7.350062 7.825151 9.412479 7.635534 5.970014 29 C 6.577109 7.061047 8.282999 6.617980 5.506420 30 C 7.530211 7.986234 9.400733 7.658892 6.298235 31 C 8.913864 9.322444 10.708511 8.970384 7.718613 32 H 1.095456 2.815516 2.635177 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178201 2.633798 34 H 2.720570 1.090066 2.898680 4.204958 3.016087 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756332 3.746039 39 H 3.721823 3.918866 2.131423 3.557603 4.902521 40 H 5.163580 5.044021 3.425809 5.672601 6.474501 41 H 5.596005 5.740928 3.423491 5.335047 6.995179 42 H 4.941355 2.862580 3.749760 6.234464 5.516270 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035141 45 H 6.334898 6.869280 8.579234 6.860156 4.840882 46 H 4.563475 5.166505 6.154548 4.605453 3.714915 47 H 8.289811 8.737307 10.402402 8.606085 6.867348 48 H 7.047258 7.494759 8.532619 6.957098 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624514 6.766024 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394971 4.195768 6.844014 4.125528 4.816353 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898998 7.743036 1.474997 9.247836 9.114463 25 C 4.527840 4.169423 7.365606 5.127899 4.803190 26 C 9.115105 9.104217 2.508727 10.477579 10.471186 27 C 8.082055 7.508625 2.482249 9.381050 8.882707 28 C 10.308598 10.096283 3.779179 11.663061 11.475352 29 C 9.404224 8.678852 3.761690 10.685203 10.040845 30 C 10.438472 9.906800 4.267105 11.757769 11.281191 31 C 11.791805 11.131908 5.705548 13.095930 12.495374 32 H 2.764047 3.830453 4.316203 3.979250 4.793519 33 H 4.121998 4.472102 3.631362 5.449171 5.724151 34 H 2.942715 4.213793 4.647512 4.232424 5.214411 35 H 4.574247 3.785101 4.058066 5.594658 4.950635 36 H 3.412988 2.945401 5.332021 4.188510 3.798597 37 H 4.592684 4.580767 4.295311 5.549312 5.534436 38 H 3.968441 2.870967 4.904324 5.021763 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325100 4.699120 7.065754 3.989990 5.210865 43 H 7.553108 8.277426 2.212197 8.898656 9.537211 44 H 5.402693 4.690332 8.109733 5.874965 5.208100 45 H 9.240998 9.497507 2.735849 10.605856 10.838471 46 H 7.309106 6.540172 2.667728 8.563899 7.903989 47 H 11.246871 11.131130 4.656919 12.609901 12.508632 48 H 9.742278 8.761505 4.632127 10.968196 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762547 8.816467 0.000000 24 C 7.899831 2.538231 9.763687 0.000000 25 C 2.088677 7.687369 5.226501 8.133887 0.000000 26 C 8.985682 3.027861 11.067650 1.400670 9.300681 27 C 8.054623 3.765414 9.706145 1.400365 7.938747 28 C 10.055007 4.409331 12.168893 2.421337 10.166362 29 C 9.230032 4.947538 10.940314 2.420662 8.932941 30 C 10.165337 5.206674 12.111586 2.792281 9.999218 31 C 11.424064 6.621080 13.388475 4.230741 11.113264 32 H 4.774788 4.233518 4.826065 5.696569 5.926729 33 H 3.249327 3.803000 6.104450 4.653459 3.886818 34 H 2.645641 4.415166 5.193471 5.933266 4.133565 35 H 6.317831 4.859050 5.719946 4.845702 6.504870 36 H 5.992175 5.799845 4.319990 6.366729 6.458010 37 H 6.879284 4.684981 5.937880 5.333986 7.534754 38 H 3.772077 5.613353 5.072848 5.600863 3.255332 39 H 4.693306 7.213742 3.374146 7.351669 4.260221 40 H 4.572982 8.508072 2.162195 9.974880 5.821322 41 H 5.656983 9.384786 2.140186 9.782839 5.324194 42 H 1.081181 6.834389 4.883691 8.236837 3.149607 43 H 7.532318 1.079745 9.785384 2.942396 8.471184 44 H 3.132568 8.540004 5.760989 8.749196 1.080316 45 H 9.138104 2.733509 11.313526 2.160887 9.675584 46 H 7.405569 4.024594 8.792393 2.144887 7.173911 47 H 10.932639 5.075904 13.164974 3.406416 11.105775 48 H 9.554991 5.889514 11.091884 3.405840 9.031001 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808262 6.144735 8.076390 7.523521 8.388893 33 H 5.760530 4.917460 6.853073 6.159287 7.024201 34 H 6.967824 6.392495 8.195923 7.711670 8.523415 35 H 6.165442 4.640019 7.103109 5.822132 6.956041 36 H 7.644285 6.331746 8.697806 7.564947 8.663208 37 H 6.465388 5.532864 7.557300 6.772900 7.691358 38 H 6.941306 5.232784 7.797621 6.318437 7.526712 39 H 8.742540 6.938319 9.626659 8.016563 9.304289 40 H 11.146377 10.215080 12.380327 11.546062 12.563438 41 H 11.163748 9.421691 12.094711 10.501223 11.793721 42 H 9.252965 8.554390 10.402806 9.785242 10.644384 43 H 2.922139 4.302867 4.253104 5.302098 5.281335 44 H 9.922099 8.409857 10.686320 9.294020 10.398757 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348072 3.339767 0.000000 34 H 9.900857 2.572273 1.783362 0.000000 35 H 8.204487 3.061781 4.242452 4.689392 0.000000 36 H 9.946373 2.508470 4.738242 4.531344 1.778360 37 H 9.003868 2.491294 4.902253 4.834513 1.775070 38 H 8.704702 4.038027 2.551193 3.500766 3.436629 39 H 10.460690 4.280402 4.511958 4.671559 3.440653 40 H 13.928092 4.518467 6.127564 4.698528 6.484043 41 H 12.944109 5.765785 6.580100 6.222928 5.499931 42 H 11.950319 4.682619 3.642107 2.538436 6.704341 43 H 6.624269 5.171126 4.619712 5.177138 5.921568 44 H 11.423804 6.866485 4.775616 5.185165 7.119677 45 H 4.588547 6.831629 5.976331 6.978641 6.622326 46 H 4.604824 5.577366 4.406097 5.887832 3.796929 47 H 2.671638 8.955064 7.753268 9.039969 8.118703 48 H 2.672689 8.057873 6.640612 8.249633 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058451 4.609619 2.411442 0.000000 40 H 5.016286 6.225309 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217109 6.996837 4.581955 5.353545 4.200159 43 H 6.845620 5.663563 6.590821 8.268686 9.346251 44 H 7.142184 8.295279 3.774003 4.624589 6.596613 45 H 7.947805 6.665723 7.467762 9.247818 11.186735 46 H 5.509382 4.938287 4.305964 5.913608 9.449609 47 H 9.680475 8.464438 8.834272 10.687377 13.290131 48 H 7.817154 7.195433 6.406381 7.993924 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426377 7.483048 0.000000 44 H 5.531127 4.165461 9.326995 0.000000 45 H 11.601973 9.282937 2.275953 10.376313 0.000000 46 H 8.397911 7.972742 4.767860 7.614256 4.292868 47 H 13.148665 11.233747 4.712732 11.635785 2.464321 48 H 10.445789 10.201551 6.321610 9.276733 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189101467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2776 33. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000002971 -0.000001720 2 9 0.000000038 -0.000002355 -0.000001018 3 9 0.000000055 0.000001159 -0.000001175 4 8 0.000000051 0.000001429 0.000000466 5 7 -0.000000353 -0.000001190 0.000002560 6 7 0.000000298 -0.000000137 -0.000001253 7 7 -0.000000005 0.000000122 0.000003163 8 7 -0.000000247 -0.000001409 0.000004083 9 7 0.000000006 0.000002564 0.000001206 10 6 -0.000000106 0.000000012 -0.000000142 11 6 0.000000023 -0.000000383 -0.000001771 12 6 -0.000000093 -0.000001320 0.000001005 13 6 -0.000000061 0.000000329 -0.000000319 14 6 0.000000161 0.000000972 -0.000002786 15 6 -0.000000196 -0.000001106 -0.000001236 16 6 0.000000072 -0.000000804 -0.000000953 17 6 0.000000118 0.000001842 -0.000000127 18 6 0.000000180 -0.000001092 -0.000000637 19 6 0.000000134 -0.000000631 -0.000001055 20 6 0.000000054 0.000002148 -0.000000528 21 6 -0.000000124 -0.000001738 0.000002877 22 6 -0.000000030 -0.000002621 -0.000001313 23 6 0.000000075 0.000000888 -0.000000825 24 6 -0.000000045 -0.000000283 -0.000000540 25 6 -0.000000459 0.000000274 0.000004400 26 6 -0.000000055 -0.000001045 -0.000000555 27 6 0.000000057 0.000001215 0.000000116 28 6 0.000000023 -0.000000315 -0.000000049 29 6 -0.000000072 0.000001960 0.000000464 30 6 -0.000000051 0.000001204 0.000000413 31 6 0.000000018 0.000002057 0.000000871 32 1 0.000000134 -0.000001345 -0.000002202 33 1 -0.000000080 -0.000001313 0.000001430 34 1 -0.000000066 -0.000002452 0.000000541 35 1 0.000000196 0.000001927 -0.000002307 36 1 0.000000231 0.000001440 -0.000002990 37 1 0.000000268 0.000000637 -0.000003914 38 1 -0.000000071 0.000001502 0.000001533 39 1 0.000000024 0.000002791 0.000000065 40 1 0.000000067 -0.000001577 -0.000001425 41 1 0.000000062 0.000003312 -0.000000392 42 1 -0.000000165 -0.000002957 0.000002308 43 1 -0.000000035 -0.000003561 -0.000001231 44 1 -0.000000291 0.000000963 0.000005127 45 1 0.000000033 -0.000002234 -0.000000970 46 1 0.000000028 0.000001829 0.000000092 47 1 0.000000009 -0.000000910 -0.000000178 48 1 0.000000016 0.000003172 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005127 RMS 0.000001475 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 0.000000065 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= 4.32D-11 DEPred=-5.83D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.45053838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49998 0.50002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 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0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 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-2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 -0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 -0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 -0.00000 -0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 -0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 -0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 -0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.318328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571574 2.611212 2 9 0 -3.549521 -0.897133 1.751074 3 9 0 -6.947292 -0.978525 -1.464777 4 8 0 -0.786410 0.288443 -1.238365 5 7 0 -2.180526 2.002256 0.773490 6 7 0 1.563257 -1.046933 0.241365 7 7 0 -1.974250 2.736713 -0.338699 8 7 0 -3.798875 3.473451 0.762277 9 7 0 8.678230 0.816115 -1.719460 10 6 0 -1.504054 -0.188471 -0.127710 11 6 0 -0.870761 -1.550155 0.279577 12 6 0 -1.369835 0.828203 1.031398 13 6 0 -2.977507 -0.400396 -0.488773 14 6 0 -0.778384 -2.495459 -0.920801 15 6 0 0.492171 -1.365271 0.895440 16 6 0 -3.933656 -0.749687 0.462333 17 6 0 -3.426575 -0.254418 -1.801822 18 6 0 2.659913 -0.941222 1.072560 19 6 0 -5.271455 -0.949381 0.170834 20 6 0 -4.760807 -0.446784 -2.148058 21 6 0 -3.278477 2.444672 1.407139 22 6 0 2.403260 -1.186813 2.393778 23 6 0 -5.659417 -0.790779 -1.151150 24 6 0 3.963371 -0.574836 0.487432 25 6 0 -2.968140 3.607884 -0.299671 26 6 0 5.148916 -0.668133 1.227468 27 6 0 4.018643 -0.123136 -0.836930 28 6 0 6.363541 -0.309323 0.665084 29 6 0 5.229492 0.236610 -1.409433 30 6 0 6.405824 0.145859 -0.657929 31 6 0 7.664675 0.517220 -1.246618 32 1 0 -1.528608 -1.982813 1.041198 33 1 0 -0.322144 1.130793 1.103928 34 1 0 -1.694221 0.405377 1.982311 35 1 0 -0.109016 -2.071956 -1.670132 36 1 0 -1.764319 -2.646626 -1.366334 37 1 0 -0.385592 -3.463917 -0.603912 38 1 0 -1.010275 1.228977 -1.350746 39 1 0 -2.700461 0.008101 -2.562258 40 1 0 -5.980412 -1.215611 0.944457 41 1 0 -5.107677 -0.334438 -3.168011 42 1 0 -3.645435 1.993842 2.318756 43 1 0 3.080921 -1.154951 3.233783 44 1 0 -3.090155 4.364761 -1.060810 45 1 0 5.128712 -1.036396 2.247653 46 1 0 3.098648 -0.057577 -1.406040 47 1 0 7.280442 -0.384452 1.238740 48 1 0 5.271327 0.588704 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970447 3.352055 6.051194 2.988022 0.000000 6 N 2.561594 5.333119 8.680152 3.081196 4.857636 7 N 5.886849 4.478109 6.308897 2.866076 1.348681 8 N 7.036563 4.487973 5.890024 4.818899 2.187143 9 N 9.348777 12.825666 15.730305 9.491538 11.204209 10 C 3.804040 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125300 6.347736 2.385729 3.818254 12 C 3.567241 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955742 4.168065 6.375925 2.801967 5.006602 15 C 1.746457 4.157709 7.814461 2.987083 4.300979 16 C 5.213296 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612654 3.610177 2.753661 3.643823 18 C 2.536445 6.246551 9.936692 4.327770 5.673038 19 C 6.521844 2.337722 2.341901 4.861448 4.316155 20 C 7.363719 4.107707 2.351667 4.142937 4.603378 21 C 5.810720 3.370373 5.781554 4.225921 1.342661 22 C 1.716613 5.994379 10.117541 5.053992 5.814344 23 C 7.468288 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625235 11.091286 5.126797 6.668636 25 C 7.005984 4.983848 6.182739 4.081639 2.085677 26 C 4.704224 8.717191 12.396079 6.497959 7.813949 27 C 4.970672 8.035792 11.017150 4.839327 6.748366 28 C 6.078994 9.989679 13.496755 7.423089 8.851906 29 C 6.288891 9.399215 12.237388 6.018557 7.924078 30 C 6.759239 10.295632 13.424639 7.217027 8.900594 31 C 8.193568 11.693791 14.689942 8.454185 10.159436 32 H 2.793053 2.401398 6.053977 3.302403 4.046905 33 H 3.272988 3.866167 7.412155 2.532081 2.078995 34 H 3.201762 2.278627 6.433689 3.348215 2.061010 35 H 4.394179 4.992188 6.928187 2.493345 5.182823 36 H 4.823987 3.995736 5.445683 3.096338 5.134606 37 H 3.898093 4.705825 7.069241 3.826668 5.915917 38 H 5.159407 4.537554 6.335158 0.973319 2.545550 39 H 6.413113 4.488339 4.495939 2.344115 3.920995 40 H 6.937536 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773349 5.437259 42 H 5.662983 2.947745 5.835438 4.871911 2.129291 43 H 2.453563 6.799093 11.075768 6.086029 6.610887 44 H 7.964201 5.983748 6.602378 4.685631 3.126261 45 H 4.431680 8.693544 12.633896 6.992581 8.051802 46 H 4.896167 7.407454 10.088235 3.904039 6.071486 47 H 6.783163 10.854189 14.494493 8.465396 9.768457 48 H 7.114332 9.875753 12.356794 6.181913 8.235088 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911944 12.996099 0.000000 10 C 3.206489 2.970236 4.412251 10.354794 0.000000 11 C 2.485787 4.469585 5.834679 10.038855 1.555997 12 C 3.569778 2.425880 3.601389 10.417819 1.547634 13 C 4.644314 3.297044 4.152886 11.783492 1.531777 14 C 2.988668 5.398570 6.898116 10.051463 2.545149 15 C 1.294750 4.942935 6.468697 8.866098 2.533103 16 C 5.509377 4.078714 4.235921 12.894635 2.562437 17 C 5.449873 3.632746 4.539849 12.152329 2.550115 18 C 1.380113 6.082296 7.829531 6.863217 4.398397 19 C 6.835772 4.971767 4.698909 14.187455 3.855052 20 C 6.786995 4.601449 4.976304 13.505047 3.841220 21 C 6.082164 2.198692 1.321003 12.465579 3.526723 22 C 2.314747 6.482521 7.927568 7.765674 4.756226 23 C 7.360145 5.165630 5.030554 14.438601 4.321718 24 C 2.458449 6.848663 8.758803 5.388414 5.515470 25 C 6.518712 1.322225 1.354964 12.060170 4.072521 26 C 3.738026 8.048935 9.870770 4.831504 6.806511 27 C 2.836378 6.658960 8.752514 4.834542 5.568433 28 C 4.875072 8.933347 10.844055 3.508624 7.908361 29 C 4.220651 7.700057 9.833863 3.510803 6.867615 30 C 5.067735 8.777248 10.827084 2.596135 7.934676 31 C 6.472091 9.932741 12.007828 1.157675 9.263668 32 H 3.327948 4.937270 5.916310 10.937768 2.141638 33 H 3.006866 2.718383 4.206237 9.438075 2.157383 34 H 3.968786 3.301610 3.915499 11.020868 2.200229 35 H 2.738794 5.326830 7.091066 9.249814 2.805836 36 H 4.026968 5.484564 6.791594 11.007365 2.764860 37 H 3.217813 6.406402 7.851373 10.085434 3.493748 38 H 3.786509 2.055907 4.156780 9.704305 1.936180 39 H 5.210825 3.594012 4.926225 11.438435 2.719753 40 H 7.578241 5.772061 5.174901 15.036627 4.716179 41 H 7.525481 5.220665 5.626735 13.909468 4.717079 42 H 6.379055 3.225955 2.153001 13.021788 3.915763 43 H 3.357013 7.311801 8.652286 7.729785 5.766777 44 H 7.255091 2.101720 2.149503 12.309410 4.911040 45 H 4.091181 8.448529 10.111719 5.636387 7.096119 46 H 2.459715 5.889106 8.046464 5.656262 4.778716 47 H 5.841219 9.893397 11.741452 3.485127 8.892297 48 H 4.856237 7.842379 10.040267 3.488463 7.199241 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862192 4.489374 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669507 4.401298 5.874585 4.267437 2.215918 19 C 4.442844 4.372987 2.449217 4.875419 5.823865 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798660 2.529242 3.432124 6.006218 5.384727 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055181 5.077906 2.789943 5.175276 6.508503 24 C 4.935918 5.541435 7.011361 5.306237 3.583362 25 C 5.598205 3.471736 4.012749 6.513956 6.175299 26 C 6.157351 6.691157 8.309989 6.564074 4.720330 27 C 5.214331 5.781988 7.010292 5.352235 4.120680 28 C 7.350061 7.825168 9.412484 7.635529 5.970014 29 C 6.577109 7.061073 8.283007 6.617970 5.506420 30 C 7.530211 7.986256 9.400740 7.658884 6.298235 31 C 8.913864 9.322469 10.708519 8.970375 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178203 2.633802 34 H 2.720570 1.090066 2.898681 4.204957 3.016090 35 H 2.157289 4.159189 3.523913 1.090369 2.728184 36 H 2.170188 4.240185 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756334 3.746040 39 H 3.721827 3.918864 2.131424 3.557608 4.902523 40 H 5.163577 5.044022 3.425809 5.672592 6.474499 41 H 5.596006 5.740926 3.423491 5.335049 6.995181 42 H 4.941355 2.862580 3.749763 6.234464 5.516272 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458218 4.454669 4.800691 7.240615 7.035143 45 H 6.334899 6.869287 8.579236 6.860156 4.840882 46 H 4.563475 5.166531 6.154556 4.605442 3.714915 47 H 8.289811 8.737322 10.402406 8.606081 6.867348 48 H 7.047257 7.494788 8.532629 6.957085 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394973 4.195766 6.844026 4.125531 4.816351 22 C 6.639131 7.242886 1.368139 7.993691 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743039 1.474997 9.247839 9.114465 25 C 4.527836 4.169413 7.365620 5.127895 4.803178 26 C 9.115109 9.104219 2.508727 10.477581 10.471188 27 C 8.082061 7.508630 2.482249 9.381055 8.882710 28 C 10.308603 10.096287 3.779179 11.663065 11.475355 29 C 9.404231 8.678857 3.761690 10.685209 10.040849 30 C 10.438479 9.906805 4.267105 11.757774 11.281195 31 C 11.791813 11.131913 5.705548 13.095936 12.495378 32 H 2.764044 3.830456 4.316203 3.979248 4.793521 33 H 4.121999 4.472101 3.631376 5.449171 5.724150 34 H 2.942716 4.213792 4.647522 4.232425 5.214410 35 H 4.574241 3.785100 4.058064 5.594650 4.950632 36 H 3.412979 2.945404 5.332019 4.188500 3.798597 37 H 4.592677 4.580769 4.295306 5.549305 5.534436 38 H 3.968441 2.870964 4.904330 5.021763 4.184539 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325106 4.699122 7.065764 3.989997 5.210867 43 H 7.553110 8.277426 2.212197 8.898657 9.537212 44 H 5.402688 4.690319 8.109747 5.874957 5.208085 45 H 9.241000 9.497508 2.735849 10.605857 10.838473 46 H 7.309113 6.540177 2.667728 8.563905 7.903993 47 H 11.246875 11.131133 4.656919 12.609904 12.508635 48 H 9.742287 8.761511 4.632128 10.968203 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762547 8.816468 0.000000 24 C 7.899851 2.538231 9.763689 0.000000 25 C 2.088677 7.687374 5.226493 8.133911 0.000000 26 C 8.985699 3.027860 11.067652 1.400670 9.300703 27 C 8.054654 3.765415 9.706149 1.400365 7.938784 28 C 10.055031 4.409331 12.168896 2.421337 10.166392 29 C 9.230067 4.947538 10.940318 2.420662 8.932985 30 C 10.165369 5.206674 12.111590 2.792281 9.999258 31 C 11.424100 6.621080 13.388480 4.230741 11.113310 32 H 4.774785 4.233518 4.826066 5.696569 5.926725 33 H 3.249326 3.803004 6.104449 4.653480 3.886819 34 H 2.645640 4.415170 5.193471 5.933281 4.133565 35 H 6.317833 4.859051 5.719940 4.845698 6.504871 36 H 5.992173 5.799845 4.319984 6.366725 6.458007 37 H 6.879283 4.684981 5.937875 5.333977 7.534752 38 H 3.772079 5.613352 5.072847 5.600874 3.255333 39 H 4.693303 7.213743 3.374146 7.351672 4.260210 40 H 4.572986 8.508074 2.162195 9.974883 5.821318 41 H 5.656980 9.384786 2.140186 9.782840 5.324181 42 H 1.081181 6.834392 4.883696 8.236855 3.149607 43 H 7.532321 1.079745 9.785385 2.942396 8.471188 44 H 3.132568 8.540009 5.760978 8.749222 1.080316 45 H 9.138114 2.733508 11.313527 2.160887 9.675598 46 H 7.405602 4.024594 8.792398 2.144887 7.173951 47 H 10.932660 5.075904 13.164977 3.406416 11.105803 48 H 9.555032 5.889515 11.091889 3.405840 9.031053 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523520 8.388892 33 H 5.760547 4.917489 6.853094 6.159318 7.024229 34 H 6.967836 6.392516 8.195939 7.711693 8.523435 35 H 6.165440 4.640010 7.103105 5.822122 6.956033 36 H 7.644283 6.331739 8.697801 7.564938 8.663201 37 H 6.465381 5.532848 7.557289 6.772882 7.691342 38 H 6.941315 5.232804 7.797634 6.318459 7.526730 39 H 8.742542 6.938324 9.626662 8.016568 9.304294 40 H 11.146380 10.215085 12.380331 11.546068 12.563443 41 H 11.163749 9.421693 12.094713 10.501226 11.793723 42 H 9.252980 8.554417 10.402827 9.785274 10.644412 43 H 2.922139 4.302867 4.253104 5.302099 5.281336 44 H 9.922123 8.409896 10.686353 9.294067 10.398801 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348102 3.339766 0.000000 34 H 9.900880 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242456 4.689392 0.000000 36 H 9.946364 2.508470 4.738244 4.531342 1.778360 37 H 9.003851 2.491294 4.902256 4.834512 1.775070 38 H 8.704722 4.038027 2.551193 3.500766 3.436632 39 H 10.460695 4.280406 4.511956 4.671558 3.440657 40 H 13.928098 4.518464 6.127564 4.698530 6.484035 41 H 12.944112 5.765788 6.580098 6.222928 5.499929 42 H 11.950351 4.682617 3.642105 2.538435 6.704343 43 H 6.624270 5.171126 4.619714 5.177141 5.921569 44 H 11.423854 6.866481 4.775617 5.185165 7.119677 45 H 4.588547 6.831628 5.976340 6.978648 6.622327 46 H 4.604824 5.577366 4.406130 5.887855 3.796917 47 H 2.671638 8.955063 7.753286 9.039983 8.118700 48 H 2.672689 8.057872 6.640647 8.249659 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792833 0.000000 39 H 3.058459 4.609626 2.411437 0.000000 40 H 5.016274 6.225299 5.995518 4.955059 0.000000 41 H 4.446380 6.218225 4.747149 2.505785 4.295408 42 H 6.217108 6.996836 4.581957 5.353545 4.200167 43 H 6.845621 5.663563 6.590819 8.268686 9.346254 44 H 7.142180 8.295277 3.774004 4.624575 6.596608 45 H 7.947805 6.665721 7.467767 9.247819 11.186736 46 H 5.509373 4.938268 4.305987 5.913613 9.449615 47 H 9.680471 8.464429 8.834284 10.687380 13.290135 48 H 7.817143 7.195412 6.406408 7.993931 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137073 0.000000 43 H 10.426378 7.483051 0.000000 44 H 5.531109 4.165461 9.327000 0.000000 45 H 11.601974 9.282944 2.275951 10.376328 0.000000 46 H 8.397914 7.972772 4.767861 7.614298 4.292868 47 H 13.148667 11.233766 4.712732 11.635816 2.464321 48 H 10.445792 10.201589 6.321611 9.276789 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184783700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3687 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000004 -0.000003015 -0.000001663 2 9 0.000000015 -0.000002295 -0.000000937 3 9 0.000000127 0.000001187 -0.000001137 4 8 -0.000000057 0.000001344 0.000000465 5 7 -0.000000021 -0.000000965 0.000002299 6 7 -0.000000157 -0.000000261 -0.000000959 7 7 -0.000000287 0.000000312 0.000003259 8 7 -0.000000306 -0.000001061 0.000004093 9 7 -0.000000088 0.000002658 0.000001276 10 6 0.000000107 0.000000002 -0.000000125 11 6 0.000000159 -0.000000376 -0.000001631 12 6 -0.000000100 -0.000001353 0.000001029 13 6 0.000000105 0.000000365 -0.000000409 14 6 0.000000235 0.000001017 -0.000002817 15 6 0.000000297 -0.000000940 -0.000001651 16 6 0.000000027 -0.000000877 -0.000000732 17 6 -0.000000032 0.000001840 -0.000000342 18 6 -0.000000063 -0.000001051 -0.000001109 19 6 -0.000000038 -0.000000600 -0.000001129 20 6 0.000000072 0.000002110 -0.000000459 21 6 -0.000000350 -0.000001976 0.000002943 22 6 0.000000030 -0.000002675 -0.000001122 23 6 0.000000074 0.000000915 -0.000000962 24 6 0.000000086 -0.000000321 -0.000000440 25 6 -0.000000113 -0.000000060 0.000004241 26 6 0.000000054 -0.000001082 -0.000000574 27 6 -0.000000018 0.000001246 0.000000052 28 6 -0.000000007 -0.000000332 -0.000000176 29 6 0.000000077 0.000002044 0.000000505 30 6 0.000000009 0.000001234 0.000000460 31 6 -0.000000003 0.000001928 0.000000848 32 1 0.000000107 -0.000001380 -0.000002221 33 1 -0.000000137 -0.000001339 0.000001433 34 1 -0.000000085 -0.000002477 0.000000592 35 1 0.000000156 0.000001900 -0.000002274 36 1 0.000000199 0.000001432 -0.000003003 37 1 0.000000258 0.000000673 -0.000003931 38 1 -0.000000050 0.000001462 0.000001555 39 1 0.000000043 0.000002741 0.000000088 40 1 0.000000065 -0.000001552 -0.000001399 41 1 0.000000092 0.000003286 -0.000000327 42 1 -0.000000228 -0.000003031 0.000002455 43 1 0.000000051 -0.000003549 -0.000001097 44 1 -0.000000310 0.000000993 0.000005168 45 1 0.000000021 -0.000002263 -0.000000997 46 1 0.000000007 0.000001859 0.000000129 47 1 -0.000000018 -0.000000935 -0.000000203 48 1 -0.000000008 0.000003218 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001476 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 0.000000044 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= -5.50D-11 DEPred=-1.32D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.14650128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 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0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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-0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 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=-1.181843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571570 2.611219 2 9 0 -3.549526 -0.897115 1.751081 3 9 0 -6.947292 -0.978520 -1.464775 4 8 0 -0.786408 0.288431 -1.238363 5 7 0 -2.180518 2.002259 0.773483 6 7 0 1.563255 -1.046940 0.241368 7 7 0 -1.974232 2.736714 -0.338705 8 7 0 -3.798874 3.473446 0.762248 9 7 0 8.678221 0.816140 -1.719457 10 6 0 -1.504053 -0.188475 -0.127706 11 6 0 -0.870762 -1.550159 0.279585 12 6 0 -1.369831 0.828203 1.031397 13 6 0 -2.977506 -0.400398 -0.488769 14 6 0 -0.778388 -2.495467 -0.920789 15 6 0 0.492171 -1.365274 0.895446 16 6 0 -3.933659 -0.749679 0.462338 17 6 0 -3.426571 -0.254430 -1.801820 18 6 0 2.659912 -0.941225 1.072561 19 6 0 -5.271458 -0.949370 0.170839 20 6 0 -4.760803 -0.446794 -2.148057 21 6 0 -3.278480 2.444669 1.407117 22 6 0 2.403261 -1.186810 2.393781 23 6 0 -5.659417 -0.790777 -1.151147 24 6 0 3.963369 -0.574837 0.487432 25 6 0 -2.968126 3.607881 -0.299690 26 6 0 5.148921 -0.668178 1.227452 27 6 0 4.018632 -0.123090 -0.836914 28 6 0 6.363544 -0.309362 0.665068 29 6 0 5.229479 0.236663 -1.409417 30 6 0 6.405819 0.145869 -0.657928 31 6 0 7.664668 0.517237 -1.246618 32 1 0 -1.528610 -1.982813 1.041209 33 1 0 -0.322139 1.130790 1.103925 34 1 0 -1.694218 0.405383 1.982312 35 1 0 -0.109020 -2.071969 -1.670123 36 1 0 -1.764323 -2.646636 -1.366320 37 1 0 -0.385596 -3.463925 -0.603897 38 1 0 -1.010267 1.228966 -1.350747 39 1 0 -2.700456 0.008080 -2.562258 40 1 0 -5.980418 -1.215590 0.944463 41 1 0 -5.107671 -0.334456 -3.168012 42 1 0 -3.645447 1.993839 2.318731 43 1 0 3.080923 -1.154939 3.233785 44 1 0 -3.090134 4.364756 -1.060832 45 1 0 5.128722 -1.036482 2.247622 46 1 0 3.098632 -0.057498 -1.406011 47 1 0 7.280451 -0.384525 1.238710 48 1 0 5.271308 0.588795 -2.434040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541213 4.239944 6.293879 0.000000 5 N 4.970447 3.352052 6.051196 2.988021 0.000000 6 N 2.561595 5.333125 8.680151 3.081191 4.857633 7 N 5.886846 4.478110 6.308908 2.866077 1.348681 8 N 7.036566 4.487958 5.890005 4.818891 2.187143 9 N 9.348776 12.825665 15.730299 9.491529 11.204188 10 C 3.804040 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125307 6.347737 2.385728 3.818255 12 C 3.567241 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955742 4.168073 6.375926 2.801966 5.006602 15 C 1.746458 4.157716 7.814462 2.987080 4.300978 16 C 5.213301 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643828 18 C 2.536445 6.246556 9.936691 4.327765 5.673033 19 C 6.521849 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603382 21 C 5.810725 3.370355 5.781536 4.225914 1.342661 22 C 1.716612 5.994386 10.117543 5.053988 5.814340 23 C 7.468292 3.589690 1.338742 4.991845 4.858806 24 C 3.983086 7.625239 11.091284 5.126791 6.668627 25 C 7.005984 4.983842 6.182738 4.081635 2.085677 26 C 4.704224 8.717201 12.396078 6.497959 7.813961 27 C 4.970670 8.035786 11.017144 4.839310 6.748329 28 C 6.078994 9.989687 13.496753 7.423087 8.851912 29 C 6.288889 9.399209 12.237380 6.018541 7.924041 30 C 6.759237 10.295632 13.424634 7.217018 8.900578 31 C 8.193567 11.693790 14.689936 8.454176 10.159418 32 H 2.793054 2.401408 6.053979 3.302403 4.046908 33 H 3.272986 3.866166 7.412156 2.532080 2.078995 34 H 3.201763 2.278626 6.433691 3.348215 2.061011 35 H 4.394179 4.992194 6.928185 2.493343 5.182822 36 H 4.823987 3.995743 5.445683 3.096338 5.134608 37 H 3.898093 4.705836 7.069243 3.826667 5.915918 38 H 5.159403 4.537554 6.335160 0.973319 2.545549 39 H 6.413110 4.488340 4.495939 2.344114 3.921001 40 H 6.937544 2.580948 2.606813 5.831342 4.982271 41 H 8.317334 5.190556 2.588443 4.773348 5.437264 42 H 5.662990 2.947718 5.835410 4.871903 2.129291 43 H 2.453564 6.799099 11.075770 6.086023 6.610881 44 H 7.964199 5.983744 6.602381 4.685627 3.126261 45 H 4.431681 8.693559 12.633897 6.992585 8.051833 46 H 4.896164 7.407442 10.088226 3.904011 6.071426 47 H 6.783164 10.854201 14.494492 8.465398 9.768474 48 H 7.114329 9.875742 12.356785 6.181892 8.235034 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611743 10.911912 12.996077 0.000000 10 C 3.206487 2.970239 4.412243 10.354787 0.000000 11 C 2.485786 4.469588 5.834673 10.038856 1.555997 12 C 3.569776 2.425880 3.601388 10.417806 1.547634 13 C 4.644312 3.297052 4.152873 11.783485 1.531777 14 C 2.988667 5.398573 6.898107 10.051470 2.545149 15 C 1.294750 4.942932 6.468695 8.866098 2.533102 16 C 5.509379 4.078720 4.235905 12.894631 2.562438 17 C 5.449868 3.632759 4.539836 12.152321 2.550115 18 C 1.380113 6.082286 7.829529 6.863216 4.398395 19 C 6.835773 4.971775 4.698890 14.187451 3.855052 20 C 6.786991 4.601462 4.976290 13.505039 3.841220 21 C 6.082163 2.198692 1.321003 12.465563 3.526716 22 C 2.314747 6.482512 7.927570 7.765672 4.756224 23 C 7.360144 5.165641 5.030537 14.438594 4.321718 24 C 2.458449 6.848648 8.758797 5.388414 5.515466 25 C 6.518705 1.322224 1.354964 12.060138 4.072518 26 C 3.738023 8.048941 9.870790 4.831504 6.806514 27 C 2.836383 6.658913 8.752473 4.834542 5.568420 28 C 4.875071 8.933346 10.844069 3.508624 7.908362 29 C 4.220654 7.700009 9.833822 3.510803 6.867603 30 C 5.067736 8.777223 10.827069 2.596135 7.934670 31 C 6.472092 9.932712 12.007810 1.157675 9.263661 32 H 3.327948 4.937275 5.916306 10.937770 2.141639 33 H 3.006863 2.718379 4.206241 9.438060 2.157382 34 H 3.968786 3.301610 3.915500 11.020858 2.200230 35 H 2.738793 5.326830 7.091055 9.249822 2.805835 36 H 4.026968 5.484570 6.791583 11.007372 2.764861 37 H 3.217812 6.406404 7.851365 10.085445 3.493748 38 H 3.786502 2.055909 4.156773 9.704286 1.936180 39 H 5.210817 3.594027 4.926218 11.438424 2.719752 40 H 7.578244 5.772066 5.174881 15.036624 4.716180 41 H 7.525475 5.220680 5.626722 13.909457 4.717079 42 H 6.379055 3.225955 2.153002 13.021778 3.915753 43 H 3.357013 7.311788 8.652286 7.729780 5.766774 44 H 7.255082 2.101720 2.149503 12.309372 4.911038 45 H 4.091175 8.448553 10.111763 5.636387 7.096126 46 H 2.459723 5.889033 8.046396 5.656262 4.778694 47 H 5.841216 9.893408 11.741481 3.485126 8.892302 48 H 4.856243 7.842311 10.040202 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171041 3.063781 1.393136 3.862195 4.489377 17 C 3.541656 3.664615 1.395375 3.579294 4.885259 18 C 3.669506 4.401295 5.874583 4.267437 2.215917 19 C 4.442847 4.372987 2.449217 4.875423 5.823869 20 C 4.716278 4.820087 2.436296 4.643586 6.140053 21 C 4.798654 2.529242 3.432109 6.006209 5.384726 22 C 3.914215 4.489164 6.154688 4.777221 2.434979 23 C 5.055182 5.077908 2.789944 5.175276 6.508504 24 C 4.935917 5.541429 7.011358 5.306238 3.583362 25 C 5.598202 3.471735 4.012747 6.513952 6.175295 26 C 6.157348 6.691167 8.309990 6.564062 4.720328 27 C 5.214334 5.781962 7.010282 5.352253 4.120682 28 C 7.350059 7.825174 9.412484 7.635521 5.970013 29 C 6.577113 7.061047 8.282997 6.617987 5.506422 30 C 7.530211 7.986246 9.400734 7.658889 6.298235 31 C 8.913865 9.322457 10.708513 8.970381 7.718613 32 H 1.095456 2.815515 2.635179 2.162194 2.118055 33 H 2.857974 1.092921 3.454300 4.178203 2.633800 34 H 2.720571 1.090066 2.898681 4.204958 3.016091 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756333 3.746036 39 H 3.721822 3.918867 2.131424 3.557600 4.902517 40 H 5.163582 5.044022 3.425809 5.672598 6.474505 41 H 5.596003 5.740929 3.423492 5.335042 6.995177 42 H 4.941347 2.862579 3.749743 6.234451 5.516272 43 H 4.949678 5.347203 7.150616 5.826815 3.494812 44 H 6.458216 4.454669 4.800692 7.240612 7.035139 45 H 6.334891 6.869312 8.579240 6.860132 4.840877 46 H 4.563482 5.166487 6.154540 4.605477 3.714919 47 H 8.289807 8.737337 10.402409 8.606067 6.867346 48 H 7.047263 7.494751 8.532615 6.957113 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766021 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394955 4.195753 6.844027 4.125511 4.816337 22 C 6.639134 7.242883 1.368139 7.993695 8.514677 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899003 7.743033 1.474997 9.247839 9.114460 25 C 4.527832 4.169414 7.365612 5.127891 4.803180 26 C 9.115113 9.104216 2.508727 10.477585 10.471185 27 C 8.082054 7.508619 2.482249 9.381049 8.882701 28 C 10.308606 10.096283 3.779179 11.663067 11.475351 29 C 9.404224 8.678846 3.761689 10.685203 10.040839 30 C 10.438477 9.906797 4.267105 11.757771 11.281187 31 C 11.791810 11.131905 5.705548 13.095933 12.495370 32 H 2.764050 3.830454 4.316203 3.979253 4.793521 33 H 4.121998 4.472102 3.631372 5.449172 5.724151 34 H 2.942717 4.213794 4.647521 4.232426 5.214413 35 H 4.574243 3.785094 4.058064 5.594652 4.950626 36 H 3.412983 2.945399 5.332019 4.188504 3.798593 37 H 4.592683 4.580765 4.295305 5.549311 5.534433 38 H 3.968442 2.870968 4.904322 5.021764 4.184543 39 H 3.353083 1.083707 6.545734 3.872541 2.150234 40 H 2.153774 3.871438 8.645634 1.082586 3.412064 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325079 4.699103 7.065769 3.989966 5.210845 43 H 7.553113 8.277423 2.212197 8.898661 9.537210 44 H 5.402687 4.690324 8.109737 5.874957 5.208091 45 H 9.241008 9.497507 2.735848 10.605864 10.838470 46 H 7.309100 6.540162 2.667727 8.563894 7.903980 47 H 11.246881 11.131131 4.656919 12.609909 12.508632 48 H 9.742275 8.761497 4.632127 10.968193 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762529 8.816469 0.000000 24 C 7.899849 2.538231 9.763687 0.000000 25 C 2.088677 7.687369 5.226492 8.133898 0.000000 26 C 8.985721 3.027863 11.067652 1.400670 9.300714 27 C 8.054620 3.765411 9.706142 1.400365 7.938737 28 C 10.055046 4.409332 12.168894 2.421337 10.166396 29 C 9.230034 4.947535 10.940310 2.420661 8.932935 30 C 10.165359 5.206672 12.111585 2.792280 9.999235 31 C 11.424088 6.621078 13.388474 4.230740 11.113282 32 H 4.774781 4.233519 4.826069 5.696569 5.926726 33 H 3.249331 3.802999 6.104450 4.653473 3.886818 34 H 2.645642 4.415169 5.193473 5.933278 4.133566 35 H 6.317823 4.859051 5.719938 4.845699 6.504864 36 H 5.992162 5.799846 4.319985 6.366726 6.458004 37 H 6.879276 4.684981 5.937877 5.333978 7.534749 38 H 3.772073 5.613345 5.072849 5.600863 3.255328 39 H 4.693294 7.213737 3.374145 7.351664 4.260214 40 H 4.572965 8.508080 2.162195 9.974885 5.821313 41 H 5.656967 9.384783 2.140186 9.782833 5.324184 42 H 1.081181 6.834400 4.883668 8.236858 3.149607 43 H 7.532324 1.079745 9.785386 2.942394 8.471180 44 H 3.132568 8.540002 5.760981 8.749206 1.080316 45 H 9.138157 2.733514 11.313529 2.160887 9.675632 46 H 7.405544 4.024588 8.792387 2.144886 7.173875 47 H 10.932690 5.075907 13.164977 3.406416 11.105822 48 H 9.554979 5.889510 11.091879 3.405840 9.030980 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808258 6.144739 8.076387 7.523524 8.388893 33 H 5.760560 4.917456 6.853102 6.159287 7.024216 34 H 6.967848 6.392494 8.195946 7.711672 8.523428 35 H 6.165429 4.640031 7.103097 5.822141 6.956039 36 H 7.644272 6.331756 8.697793 7.564955 8.663205 37 H 6.465363 5.532875 7.557277 6.772908 7.691349 38 H 6.941316 5.232773 7.797632 6.318429 7.526715 39 H 8.742536 6.938311 9.626655 8.016555 9.304284 40 H 11.146386 10.215080 12.380336 11.546063 12.563442 41 H 11.163743 9.421683 12.094706 10.501215 11.793714 42 H 9.253006 8.554390 10.402848 9.785247 10.644408 43 H 2.922144 4.302860 4.253106 5.302091 5.281332 44 H 9.922132 8.409843 10.686354 9.294011 10.398772 45 H 1.084805 3.403078 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348088 3.339766 0.000000 34 H 9.900871 2.572272 1.783362 0.000000 35 H 8.204484 3.061781 4.242455 4.689393 0.000000 36 H 9.946370 2.508469 4.738244 4.531344 1.778360 37 H 9.003859 2.491294 4.902254 4.834513 1.775070 38 H 8.704706 4.038027 2.551191 3.500766 3.436629 39 H 10.460685 4.280403 4.511958 4.671561 3.440646 40 H 13.928096 4.518471 6.127564 4.698531 6.484038 41 H 12.944102 5.765787 6.580100 6.222930 5.499921 42 H 11.950345 4.682608 3.642112 2.538436 6.704331 43 H 6.624265 5.171128 4.619707 5.177139 5.921570 44 H 11.423821 6.866482 4.775616 5.185165 7.119670 45 H 4.588547 6.831621 5.976370 6.978673 6.622303 46 H 4.604825 5.577373 4.406074 5.887818 3.796957 47 H 2.671637 8.955059 7.753304 9.039999 8.118685 48 H 2.672689 8.057879 6.640603 8.249628 6.050716 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792831 0.000000 39 H 3.058452 4.609617 2.411443 0.000000 40 H 5.016280 6.225308 5.995518 4.955059 0.000000 41 H 4.446374 6.218219 4.747153 2.505784 4.295408 42 H 6.217092 6.996825 4.581950 5.353531 4.200135 43 H 6.845622 5.663566 6.590811 8.268680 9.346260 44 H 7.142179 8.295274 3.774000 4.624582 6.596606 45 H 7.947782 6.665684 7.467778 9.247814 11.186746 46 H 5.509405 4.938317 4.305937 5.913596 9.449605 47 H 9.680457 8.464407 8.834288 10.687375 13.290142 48 H 7.817170 7.195452 6.406367 7.993916 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137052 0.000000 43 H 10.426374 7.483059 0.000000 44 H 5.531117 4.165461 9.326989 0.000000 45 H 11.601968 9.282992 2.275968 10.376360 0.000000 46 H 8.397902 7.972721 4.767851 7.614217 4.292867 47 H 13.148660 11.233801 4.712738 11.635832 2.464323 48 H 10.445780 10.201544 6.321601 9.276707 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3191927551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3075 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3464 2661. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000002932 -0.000001815 2 9 0.000000044 -0.000002347 -0.000001047 3 9 0.000000030 0.000001150 -0.000001178 4 8 0.000000022 0.000001367 0.000000333 5 7 -0.000000630 -0.000001453 0.000002467 6 7 0.000000173 -0.000000053 -0.000001073 7 7 0.000000106 0.000000060 0.000003151 8 7 -0.000000089 -0.000001357 0.000004078 9 7 -0.000000047 0.000002440 0.000001211 10 6 -0.000000029 0.000000033 0.000000021 11 6 0.000000039 -0.000000401 -0.000001742 12 6 -0.000000007 -0.000001296 0.000001052 13 6 -0.000000111 0.000000314 -0.000000487 14 6 0.000000116 0.000000862 -0.000002841 15 6 0.000000070 -0.000001164 -0.000001215 16 6 0.000000071 -0.000000806 -0.000000748 17 6 0.000000087 0.000001836 -0.000000276 18 6 -0.000000022 -0.000001075 -0.000000759 19 6 0.000000064 -0.000000632 -0.000001139 20 6 0.000000031 0.000002147 -0.000000533 21 6 0.000000087 -0.000001651 0.000002808 22 6 0.000000116 -0.000002730 -0.000001193 23 6 0.000000164 0.000000916 -0.000000761 24 6 0.000000015 -0.000000279 -0.000000436 25 6 -0.000000698 0.000000307 0.000004577 26 6 0.000000263 -0.000000972 -0.000000524 27 6 0.000000084 0.000001329 -0.000000257 28 6 -0.000000189 -0.000000280 -0.000000184 29 6 0.000000239 0.000001863 0.000000701 30 6 0.000000190 0.000001215 0.000000135 31 6 -0.000000430 0.000002169 0.000001110 32 1 0.000000123 -0.000001298 -0.000002176 33 1 -0.000000042 -0.000001291 0.000001455 34 1 -0.000000110 -0.000002463 0.000000533 35 1 0.000000219 0.000001958 -0.000002310 36 1 0.000000235 0.000001440 -0.000002975 37 1 0.000000255 0.000000661 -0.000003923 38 1 -0.000000102 0.000001563 0.000001561 39 1 0.000000078 0.000002818 0.000000103 40 1 0.000000103 -0.000001579 -0.000001381 41 1 0.000000066 0.000003313 -0.000000410 42 1 -0.000000206 -0.000002878 0.000002238 43 1 0.000000014 -0.000003580 -0.000001231 44 1 -0.000000314 0.000000978 0.000005131 45 1 0.000000013 -0.000002228 -0.000000915 46 1 0.000000029 0.000001788 0.000000086 47 1 -0.000000036 -0.000000912 -0.000000108 48 1 -0.000000070 0.000003131 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005131 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000102 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= 4.77D-11 DEPred=-1.18D-11 R=-4.04D+00 Trust test=-4.04D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.27308130D-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: 0.17720 0.82280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 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=-5.784550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571585 2.611212 2 9 0 -3.549523 -0.897123 1.751079 3 9 0 -6.947295 -0.978517 -1.464770 4 8 0 -0.786411 0.288432 -1.238368 5 7 0 -2.180516 2.002256 0.773484 6 7 0 1.563254 -1.046939 0.241365 7 7 0 -1.974234 2.736712 -0.338704 8 7 0 -3.798860 3.473456 0.762266 9 7 0 8.678221 0.816141 -1.719453 10 6 0 -1.504053 -0.188477 -0.127711 11 6 0 -0.870763 -1.550162 0.279577 12 6 0 -1.369830 0.828199 1.031395 13 6 0 -2.977507 -0.400398 -0.488771 14 6 0 -0.778387 -2.495467 -0.920799 15 6 0 0.492170 -1.365279 0.895440 16 6 0 -3.933658 -0.749682 0.462337 17 6 0 -3.426576 -0.254426 -1.801821 18 6 0 2.659910 -0.941228 1.072559 19 6 0 -5.271458 -0.949372 0.170840 20 6 0 -4.760809 -0.446788 -2.148055 21 6 0 -3.278468 2.444674 1.407130 22 6 0 2.403258 -1.186822 2.393778 23 6 0 -5.659420 -0.790775 -1.151145 24 6 0 3.963367 -0.574836 0.487432 25 6 0 -2.968121 3.607886 -0.299679 26 6 0 5.148914 -0.668141 1.227465 27 6 0 4.018637 -0.123124 -0.836925 28 6 0 6.363538 -0.309325 0.665082 29 6 0 5.229484 0.236629 -1.409427 30 6 0 6.405818 0.145871 -0.657926 31 6 0 7.664667 0.517239 -1.246614 32 1 0 -1.528611 -1.982818 1.041199 33 1 0 -0.322137 1.130785 1.103923 34 1 0 -1.694217 0.405377 1.982309 35 1 0 -0.109019 -2.071966 -1.670131 36 1 0 -1.764323 -2.646633 -1.366332 37 1 0 -0.385597 -3.463925 -0.603910 38 1 0 -1.010270 1.228968 -1.350749 39 1 0 -2.700461 0.008088 -2.562259 40 1 0 -5.980416 -1.215595 0.944465 41 1 0 -5.107679 -0.334446 -3.168009 42 1 0 -3.645431 1.993846 2.318746 43 1 0 3.080920 -1.154960 3.233782 44 1 0 -3.090131 4.364763 -1.060818 45 1 0 5.128712 -1.036414 2.247646 46 1 0 3.098640 -0.057559 -1.406033 47 1 0 7.280440 -0.384458 1.238735 48 1 0 5.271317 0.588733 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970449 3.352054 6.051196 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081193 4.857628 7 N 5.886850 4.478111 6.308905 2.866076 1.348681 8 N 7.036566 4.487970 5.890025 4.818896 2.187143 9 N 9.348777 12.825661 15.730302 9.491531 11.204185 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125305 6.347737 2.385729 3.818254 12 C 3.567243 2.871540 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955741 4.168072 6.375928 2.801965 5.006602 15 C 1.746457 4.157711 7.814462 2.987083 4.300977 16 C 5.213297 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643827 18 C 2.536445 6.246550 9.936691 4.327768 5.673030 19 C 6.521845 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603381 21 C 5.810724 3.370367 5.781551 4.225918 1.342661 22 C 1.716613 5.994380 10.117541 5.053993 5.814340 23 C 7.468288 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091285 5.126793 6.668623 25 C 7.005986 4.983847 6.182747 4.081638 2.085677 26 C 4.704224 8.717190 12.396078 6.497957 7.813940 27 C 4.970672 8.035787 11.017148 4.839320 6.748344 28 C 6.078994 9.989678 13.496754 7.423085 8.851893 29 C 6.288891 9.399210 12.237385 6.018549 7.924054 30 C 6.759238 10.295628 13.424637 7.217021 8.900575 31 C 8.193568 11.693786 14.689939 8.454178 10.159414 32 H 2.793053 2.401405 6.053977 3.302403 4.046908 33 H 3.272990 3.866165 7.412156 2.532081 2.078995 34 H 3.201764 2.278625 6.433688 3.348215 2.061011 35 H 4.394178 4.992194 6.928190 2.493343 5.182821 36 H 4.823986 3.995745 5.445687 3.096336 5.134608 37 H 3.898091 4.705834 7.069244 3.826667 5.915918 38 H 5.159408 4.537554 6.335160 0.973319 2.545548 39 H 6.413112 4.488340 4.495939 2.344114 3.920999 40 H 6.937537 2.580948 2.606813 5.831341 4.982272 41 H 8.317334 5.190557 2.588443 4.773348 5.437263 42 H 5.662987 2.947735 5.835430 4.871908 2.129291 43 H 2.453563 6.799093 11.075768 6.086030 6.610884 44 H 7.964202 5.983749 6.602389 4.685630 3.126261 45 H 4.431681 8.693545 12.633896 6.992581 8.051799 46 H 4.896167 7.407448 10.088232 3.904029 6.071460 47 H 6.783164 10.854188 14.494491 8.465394 9.768446 48 H 7.114331 9.875746 12.356791 6.181903 8.235059 6 7 8 9 10 6 N 0.000000 7 N 5.212132 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611742 10.911913 12.996068 0.000000 10 C 3.206486 2.970238 4.412250 10.354787 0.000000 11 C 2.485787 4.469587 5.834679 10.038855 1.555997 12 C 3.569772 2.425880 3.601389 10.417803 1.547634 13 C 4.644312 3.297050 4.152886 11.783486 1.531777 14 C 2.988670 5.398571 6.898116 10.051469 2.545149 15 C 1.294749 4.942932 6.468695 8.866098 2.533102 16 C 5.509377 4.078718 4.235920 12.894630 2.562437 17 C 5.449871 3.632755 4.539850 12.152325 2.550115 18 C 1.380113 6.082285 7.829523 6.863216 4.398395 19 C 6.835772 4.971773 4.698907 14.187451 3.855052 20 C 6.786994 4.601458 4.976307 13.505043 3.841220 21 C 6.082158 2.198692 1.321003 12.465554 3.526722 22 C 2.314747 6.482516 7.927565 7.765673 4.756226 23 C 7.360144 5.165638 5.030555 14.438597 4.321718 24 C 2.458449 6.848647 8.758789 5.388414 5.515466 25 C 6.518702 1.322225 1.354964 12.060135 4.072522 26 C 3.738026 8.048922 9.870760 4.831504 6.806509 27 C 2.836379 6.658933 8.752489 4.834542 5.568426 28 C 4.875072 8.933329 10.844040 3.508624 7.908357 29 C 4.220652 7.700027 9.833834 3.510803 6.867608 30 C 5.067736 8.777223 10.827060 2.596135 7.934670 31 C 6.472092 9.932712 12.007800 1.157675 9.263661 32 H 3.327948 4.937274 5.916313 10.937769 2.141638 33 H 3.006857 2.718381 4.206238 9.438056 2.157383 34 H 3.968781 3.301610 3.915499 11.020854 2.200229 35 H 2.738795 5.326829 7.091064 9.249820 2.805835 36 H 4.026969 5.484567 6.791595 11.007370 2.764861 37 H 3.217816 6.406403 7.851373 10.085445 3.493748 38 H 3.786503 2.055907 4.156777 9.704289 1.936180 39 H 5.210822 3.594022 4.926228 11.438430 2.719753 40 H 7.578242 5.772065 5.174899 15.036623 4.716180 41 H 7.525479 5.220675 5.626739 13.909464 4.717079 42 H 6.379050 3.225955 2.153002 13.021767 3.915760 43 H 3.357013 7.311795 8.652283 7.729784 5.766776 44 H 7.255081 2.101720 2.149503 12.309371 4.911041 45 H 4.091181 8.448522 10.111717 5.636387 7.096118 46 H 2.459716 5.889074 8.046434 5.656262 4.778706 47 H 5.841218 9.893382 11.741440 3.485127 8.892294 48 H 4.856239 7.842343 10.040231 3.488462 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862197 4.489375 17 C 3.541657 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401292 5.874583 4.267438 2.215917 19 C 4.442846 4.372987 2.449217 4.875425 5.823867 20 C 4.716279 4.820086 2.436296 4.643589 6.140054 21 C 4.798659 2.529243 3.432121 6.006217 5.384726 22 C 3.914215 4.489164 6.154689 4.777221 2.434979 23 C 5.055182 5.077907 2.789944 5.175279 6.508503 24 C 4.935917 5.541425 7.011358 5.306239 3.583362 25 C 5.598205 3.471736 4.012753 6.513957 6.175296 26 C 6.157351 6.691151 8.309987 6.564074 4.720330 27 C 5.214331 5.781972 7.010287 5.352241 4.120680 28 C 7.350061 7.825159 9.412481 7.635531 5.970014 29 C 6.577110 7.061056 8.283002 6.617977 5.506420 30 C 7.530211 7.986243 9.400735 7.658889 6.298235 31 C 8.913864 9.322454 10.708513 8.970380 7.718613 32 H 1.095456 2.815515 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159188 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756333 3.746038 39 H 3.721824 3.918866 2.131424 3.557603 4.902521 40 H 5.163580 5.044022 3.425809 5.672599 6.474501 41 H 5.596005 5.740928 3.423491 5.335047 6.995179 42 H 4.941354 2.862580 3.749757 6.234462 5.516271 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458219 4.454669 4.800697 7.240616 7.035140 45 H 6.334898 6.869286 8.579236 6.860153 4.840882 46 H 4.563476 5.166512 6.154549 4.605452 3.714915 47 H 8.289810 8.737316 10.402404 8.606081 6.867348 48 H 7.047258 7.494768 8.532622 6.957095 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394969 4.195764 6.844020 4.125526 4.816350 22 C 6.639131 7.242885 1.368139 7.993691 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527839 4.169420 7.365610 5.127898 4.803187 26 C 9.115108 9.104217 2.508727 10.477581 10.471186 27 C 8.082057 7.508625 2.482249 9.381052 8.882707 28 C 10.308601 10.096284 3.779179 11.663063 11.475353 29 C 9.404227 8.678852 3.761690 10.685205 10.040845 30 C 10.438475 9.906801 4.267105 11.757771 11.281192 31 C 11.791808 11.131908 5.705548 13.095932 12.495375 32 H 2.764047 3.830454 4.316203 3.979251 4.793520 33 H 4.121998 4.472102 3.631367 5.449171 5.724151 34 H 2.942715 4.213793 4.647517 4.232424 5.214410 35 H 4.574245 3.785099 4.058065 5.594655 4.950632 36 H 3.412986 2.945402 5.332020 4.188507 3.798597 37 H 4.592683 4.580768 4.295308 5.549311 5.534436 38 H 3.968442 2.870968 4.904324 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325097 4.699117 7.065760 3.989987 5.210861 43 H 7.553110 8.277425 2.212197 8.898657 9.537211 44 H 5.402692 4.690329 8.109736 5.874964 5.208097 45 H 9.241000 9.497507 2.735849 10.605858 10.838471 46 H 7.309108 6.540172 2.667728 8.563901 7.903989 47 H 11.246874 11.131131 4.656919 12.609903 12.508633 48 H 9.742281 8.761505 4.632127 10.968198 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762544 8.816468 0.000000 24 C 7.899839 2.538232 9.763687 0.000000 25 C 2.088677 7.687369 5.226500 8.133894 0.000000 26 C 8.985692 3.027861 11.067651 1.400670 9.300690 27 C 8.054633 3.765414 9.706146 1.400365 7.938756 28 C 10.055019 4.409331 12.168894 2.421337 10.166374 29 C 9.230043 4.947538 10.940315 2.420662 8.932952 30 C 10.165350 5.206674 12.111587 2.792281 9.999231 31 C 11.424078 6.621080 13.388476 4.230741 11.113278 32 H 4.774786 4.233518 4.826066 5.696569 5.926728 33 H 3.249327 3.803000 6.104450 4.653467 3.886818 34 H 2.645641 4.415168 5.193471 5.933273 4.133565 35 H 6.317830 4.859051 5.719943 4.845700 6.504869 36 H 5.992172 5.799845 4.319988 6.366727 6.458009 37 H 6.879283 4.684981 5.937879 5.333981 7.534753 38 H 3.772076 5.613350 5.072849 5.600865 3.255331 39 H 4.693302 7.213741 3.374146 7.351669 4.260218 40 H 4.572980 8.508074 2.162195 9.974882 5.821321 41 H 5.656979 9.384785 2.140186 9.782838 5.324191 42 H 1.081181 6.834392 4.883688 8.236847 3.149607 43 H 7.532319 1.079745 9.785385 2.942396 8.471183 44 H 3.132568 8.540003 5.760988 8.749203 1.080316 45 H 9.138113 2.733509 11.313527 2.160887 9.675592 46 H 7.405577 4.024593 8.792394 2.144887 7.173918 47 H 10.932652 5.075905 13.164975 3.406416 11.105788 48 H 9.555003 5.889514 11.091885 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144736 8.076389 7.523521 8.388892 33 H 5.760539 4.917469 6.853083 6.159298 7.024212 34 H 6.967831 6.392503 8.195931 7.711678 8.523424 35 H 6.165440 4.640017 7.103106 5.822129 6.956038 36 H 7.644283 6.331745 8.697802 7.564944 8.663205 37 H 6.465382 5.532859 7.557292 6.772894 7.691350 38 H 6.941308 5.232788 7.797625 6.318442 7.526717 39 H 8.742539 6.938319 9.626659 8.016563 9.304289 40 H 11.146380 10.215082 12.380330 11.546065 12.563440 41 H 11.163747 9.421690 12.094711 10.501222 11.793720 42 H 9.252976 8.554399 10.402819 9.785254 10.644397 43 H 2.922140 4.302866 4.253104 5.302098 5.281335 44 H 9.922108 8.409866 10.686331 9.294031 10.398770 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348084 3.339766 0.000000 34 H 9.900867 2.572272 1.783362 0.000000 35 H 8.204483 3.061781 4.242453 4.689392 0.000000 36 H 9.946369 2.508470 4.738243 4.531344 1.778360 37 H 9.003860 2.491294 4.902253 4.834513 1.775070 38 H 8.704707 4.038027 2.551192 3.500765 3.436629 39 H 10.460690 4.280403 4.511958 4.671559 3.440652 40 H 13.928094 4.518468 6.127564 4.698528 6.484040 41 H 12.944108 5.765786 6.580100 6.222928 5.499928 42 H 11.950333 4.682617 3.642107 2.538436 6.704340 43 H 6.624269 5.171126 4.619711 5.177139 5.921569 44 H 11.423819 6.866484 4.775616 5.185165 7.119675 45 H 4.588547 6.831628 5.976338 6.978647 6.622323 46 H 4.604824 5.577367 4.406105 5.887839 3.796928 47 H 2.671638 8.955063 7.753278 9.039978 8.118700 48 H 2.672689 8.057874 6.640623 8.249642 6.050696 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792831 0.000000 39 H 3.058453 4.609621 2.411442 0.000000 40 H 5.016283 6.225307 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217106 6.996835 4.581954 5.353542 4.200157 43 H 6.845621 5.663563 6.590817 8.268685 9.346253 44 H 7.142183 8.295278 3.774003 4.624585 6.596613 45 H 7.947802 6.665717 7.467764 9.247817 11.186737 46 H 5.509382 4.938283 4.305967 5.913607 9.449611 47 H 9.680472 8.464430 8.834276 10.687377 13.290134 48 H 7.817152 7.195427 6.406387 7.993925 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426376 7.483051 0.000000 44 H 5.531123 4.165461 9.326993 0.000000 45 H 11.601973 9.282947 2.275954 10.376320 0.000000 46 H 8.397910 7.972749 4.767860 7.614263 4.292868 47 H 13.148664 11.233761 4.712733 11.635797 2.464322 48 H 10.445788 10.201563 6.321609 9.276745 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188289766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 598. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000004 -0.000003021 -0.000001715 2 9 0.000000035 -0.000002333 -0.000001001 3 9 0.000000083 0.000001170 -0.000001148 4 8 -0.000000011 0.000001442 0.000000443 5 7 -0.000000074 -0.000001105 0.000002197 6 7 0.000000057 -0.000000216 -0.000000983 7 7 -0.000000276 0.000000282 0.000003385 8 7 -0.000000441 -0.000001103 0.000003987 9 7 -0.000000009 0.000002608 0.000001224 10 6 0.000000000 0.000000041 -0.000000103 11 6 0.000000115 -0.000000422 -0.000001668 12 6 -0.000000067 -0.000001322 0.000001091 13 6 0.000000024 0.000000335 -0.000000428 14 6 0.000000180 0.000000985 -0.000002803 15 6 0.000000093 -0.000001013 -0.000001473 16 6 0.000000065 -0.000000845 -0.000000829 17 6 0.000000049 0.000001820 -0.000000234 18 6 0.000000047 -0.000001089 -0.000000993 19 6 0.000000053 -0.000000613 -0.000001075 20 6 0.000000065 0.000002133 -0.000000481 21 6 -0.000000137 -0.000001937 0.000003021 22 6 0.000000081 -0.000002583 -0.000001230 23 6 0.000000080 0.000000912 -0.000000938 24 6 -0.000000001 -0.000000291 -0.000000465 25 6 -0.000000112 0.000000018 0.000004268 26 6 0.000000037 -0.000001081 -0.000000572 27 6 0.000000011 0.000001275 0.000000057 28 6 0.000000013 -0.000000326 -0.000000151 29 6 0.000000000 0.000002008 0.000000531 30 6 0.000000030 0.000001208 0.000000412 31 6 -0.000000102 0.000001998 0.000000914 32 1 0.000000113 -0.000001336 -0.000002222 33 1 -0.000000154 -0.000001329 0.000001431 34 1 -0.000000076 -0.000002449 0.000000564 35 1 0.000000171 0.000001911 -0.000002287 36 1 0.000000217 0.000001438 -0.000002993 37 1 0.000000255 0.000000649 -0.000003920 38 1 -0.000000066 0.000001445 0.000001537 39 1 0.000000031 0.000002769 0.000000098 40 1 0.000000058 -0.000001566 -0.000001395 41 1 0.000000076 0.000003294 -0.000000365 42 1 -0.000000241 -0.000003008 0.000002421 43 1 0.000000028 -0.000003562 -0.000001149 44 1 -0.000000332 0.000000985 0.000005159 45 1 0.000000023 -0.000002294 -0.000000971 46 1 0.000000036 0.000001859 0.000000127 47 1 -0.000000014 -0.000000959 -0.000000188 48 1 -0.000000017 0.000003217 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005159 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000040 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= -2.77D-11 DEPred=-5.78D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.55542899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76049 0.23951 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 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 0.00000 -0.00000 0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A55 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00273 A67 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10428 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-0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 -0.00000 0.00000 0.00000 3.13130 D26 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 0.00000 -0.00000 0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 -0.00000 0.00000 0.00000 -0.00737 D29 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 -0.00000 -0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 -0.00000 -0.00000 -0.00000 1.23911 D32 -2.99362 0.00000 -0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 -0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82685 -0.00000 -0.00000 -0.00000 -0.00000 -0.82686 D35 1.22360 -0.00000 -0.00000 -0.00000 -0.00000 1.22360 D36 1.18434 -0.00000 -0.00000 -0.00000 -0.00000 1.18433 D37 -2.95022 -0.00000 -0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 0.00000 -0.00000 -0.00000 -0.00000 -0.89977 D39 1.29236 -0.00000 0.00000 0.00000 0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89798 -0.00000 0.00000 0.00000 0.00000 -2.89798 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 0.00000 -0.00000 0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 -0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 -0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 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-0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000009 0.000004 NO Predicted change in Energy=-4.571618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571571 2.611216 2 9 0 -3.549523 -0.897130 1.751076 3 9 0 -6.947290 -0.978524 -1.464778 4 8 0 -0.786409 0.288440 -1.238362 5 7 0 -2.180524 2.002257 0.773488 6 7 0 1.563257 -1.046935 0.241367 7 7 0 -1.974243 2.736714 -0.338700 8 7 0 -3.798876 3.473449 0.762264 9 7 0 8.678226 0.816121 -1.719461 10 6 0 -1.504053 -0.188472 -0.127707 11 6 0 -0.870761 -1.550156 0.279581 12 6 0 -1.369835 0.828203 1.031399 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778385 -2.495462 -0.920795 15 6 0 0.492172 -1.365271 0.895443 16 6 0 -3.933657 -0.749686 0.462334 17 6 0 -3.426573 -0.254421 -1.801822 18 6 0 2.659913 -0.941223 1.072560 19 6 0 -5.271456 -0.949379 0.170834 20 6 0 -4.760805 -0.446786 -2.148058 21 6 0 -3.278480 2.444670 1.407130 22 6 0 2.403261 -1.186811 2.393780 23 6 0 -5.659416 -0.790779 -1.151150 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968134 3.607883 -0.299678 26 6 0 5.148919 -0.668150 1.227461 27 6 0 4.018639 -0.123119 -0.836924 28 6 0 6.363543 -0.309338 0.665077 29 6 0 5.229487 0.236628 -1.409428 30 6 0 6.405822 0.145862 -0.657930 31 6 0 7.664672 0.517225 -1.246620 32 1 0 -1.528609 -1.982812 1.041204 33 1 0 -0.322144 1.130793 1.103930 34 1 0 -1.694223 0.405380 1.982313 35 1 0 -0.109018 -2.071961 -1.670128 36 1 0 -1.764320 -2.646630 -1.366327 37 1 0 -0.385593 -3.463920 -0.603905 38 1 0 -1.010271 1.228975 -1.350743 39 1 0 -2.700458 0.008098 -2.562257 40 1 0 -5.980414 -1.215608 0.944457 41 1 0 -5.107674 -0.334442 -3.168012 42 1 0 -3.645443 1.993841 2.318745 43 1 0 3.080923 -1.154946 3.233784 44 1 0 -3.090146 4.364759 -1.060819 45 1 0 5.128716 -1.036427 2.247641 46 1 0 3.098642 -0.057548 -1.406030 47 1 0 7.280445 -0.384479 1.238727 48 1 0 5.271319 0.588736 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541213 4.239943 6.293880 0.000000 5 N 4.970447 3.352056 6.051194 2.988020 0.000000 6 N 2.561594 5.333121 8.680151 3.081193 4.857635 7 N 5.886847 4.478112 6.308902 2.866075 1.348681 8 N 7.036565 4.487971 5.890017 4.818895 2.187143 9 N 9.348776 12.825666 15.730301 9.491534 11.204203 10 C 3.804040 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567241 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955742 4.168065 6.375924 2.801968 5.006602 15 C 1.746457 4.157711 7.814462 2.987081 4.300979 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213514 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246553 9.936691 4.327767 5.673037 19 C 6.521846 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810724 3.370370 5.781547 4.225917 1.342661 22 C 1.716613 5.994382 10.117542 5.053990 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625237 11.091285 5.126794 6.668634 25 C 7.005984 4.983849 6.182740 4.081636 2.085677 26 C 4.704224 8.717195 12.396078 6.497958 7.813955 27 C 4.970672 8.035790 11.017147 4.839320 6.748354 28 C 6.078994 9.989683 13.496754 7.423087 8.851910 29 C 6.288890 9.399213 12.237384 6.018551 7.924067 30 C 6.759238 10.295632 13.424637 7.217023 8.900590 31 C 8.193567 11.693791 14.689939 8.454181 10.159431 32 H 2.793053 2.401399 6.053978 3.302403 4.046906 33 H 3.272987 3.866167 7.412155 2.532080 2.078995 34 H 3.201764 2.278627 6.433688 3.348215 2.061011 35 H 4.394179 4.992187 6.928185 2.493345 5.182822 36 H 4.823987 3.995735 5.445681 3.096340 5.134606 37 H 3.898093 4.705826 7.069241 3.826669 5.915917 38 H 5.159404 4.537555 6.335160 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344115 3.920994 40 H 6.937539 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773349 5.437259 42 H 5.662988 2.947738 5.835426 4.871908 2.129291 43 H 2.453563 6.799096 11.075770 6.086026 6.610886 44 H 7.964200 5.983750 6.602380 4.685627 3.126261 45 H 4.431680 8.693550 12.633897 6.992581 8.051815 46 H 4.896166 7.407450 10.088231 3.904029 6.071465 47 H 6.783164 10.854194 14.494492 8.465396 9.768465 48 H 7.114331 9.875749 12.356789 6.181905 8.235070 6 7 8 9 10 6 N 0.000000 7 N 5.212138 0.000000 8 N 7.032615 2.254814 0.000000 9 N 7.611742 10.911933 12.996093 0.000000 10 C 3.206488 2.970237 4.412247 10.354791 0.000000 11 C 2.485787 4.469586 5.834676 10.038855 1.555997 12 C 3.569779 2.425880 3.601389 10.417817 1.547634 13 C 4.644313 3.297047 4.152881 11.783489 1.531777 14 C 2.988668 5.398571 6.898112 10.051465 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533102 16 C 5.509378 4.078718 4.235917 12.894634 2.562437 17 C 5.449871 3.632750 4.539841 12.152325 2.550115 18 C 1.380113 6.082292 7.829532 6.863216 4.398396 19 C 6.835772 4.971772 4.698903 14.187453 3.855052 20 C 6.786994 4.601453 4.976296 13.505043 3.841220 21 C 6.082165 2.198692 1.321003 12.465576 3.526720 22 C 2.314747 6.482518 7.927570 7.765673 4.756226 23 C 7.360144 5.165635 5.030547 14.438597 4.321718 24 C 2.458449 6.848658 8.758802 5.388414 5.515469 25 C 6.518709 1.322224 1.354964 12.060159 4.072520 26 C 3.738025 8.048937 9.870779 4.831503 6.806512 27 C 2.836380 6.658942 8.752500 4.834542 5.568428 28 C 4.875072 8.933346 10.844062 3.508623 7.908361 29 C 4.220652 7.700040 9.833850 3.510802 6.867611 30 C 5.067736 8.777239 10.827080 2.596134 7.934674 31 C 6.472091 9.932730 12.007823 1.157675 9.263665 32 H 3.327948 4.937272 5.916309 10.937768 2.141638 33 H 3.006867 2.718381 4.206238 9.438073 2.157383 34 H 3.968788 3.301610 3.915499 11.020868 2.200229 35 H 2.738794 5.326830 7.091061 9.249817 2.805836 36 H 4.026968 5.484567 6.791589 11.007367 2.764861 37 H 3.217812 6.406403 7.851370 10.085437 3.493748 38 H 3.786506 2.055906 4.156775 9.704297 1.936180 39 H 5.210822 3.594014 4.926218 11.438429 2.719753 40 H 7.578242 5.772066 5.174897 15.036626 4.716179 41 H 7.525478 5.220669 5.626727 13.909462 4.717079 42 H 6.379057 3.225955 2.153002 13.021788 3.915759 43 H 3.357013 7.311796 8.652288 7.729783 5.766776 44 H 7.255086 2.101720 2.149503 12.309396 4.911039 45 H 4.091179 8.448538 10.111738 5.636387 7.096121 46 H 2.459718 5.889079 8.046440 5.656262 4.778708 47 H 5.841218 9.893401 11.741465 3.485127 8.892299 48 H 4.856239 7.842354 10.040244 3.488462 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489375 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669506 4.401299 5.874584 4.267437 2.215918 19 C 4.442845 4.372987 2.449217 4.875418 5.823866 20 C 4.716280 4.820085 2.436296 4.643588 6.140055 21 C 4.798658 2.529242 3.432118 6.006215 5.384728 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055181 5.077906 2.789944 5.175275 6.508503 24 C 4.935917 5.541435 7.011360 5.306237 3.583362 25 C 5.598203 3.471736 4.012748 6.513954 6.175297 26 C 6.157350 6.691163 8.309989 6.564069 4.720329 27 C 5.214332 5.781981 7.010288 5.352241 4.120681 28 C 7.350060 7.825172 9.412484 7.635526 5.970013 29 C 6.577110 7.061066 8.283003 6.617976 5.506421 30 C 7.530211 7.986255 9.400738 7.658885 6.298234 31 C 8.913864 9.322467 10.708516 8.970376 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016092 35 H 2.157289 4.159189 3.523912 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225057 2.442234 2.695897 3.756335 3.746038 39 H 3.721826 3.918864 2.131424 3.557608 4.902521 40 H 5.163577 5.044022 3.425809 5.672591 6.474501 41 H 5.596006 5.740926 3.423491 5.335047 6.995180 42 H 4.941353 2.862580 3.749755 6.234459 5.516274 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458217 4.454669 4.800691 7.240613 7.035141 45 H 6.334896 6.869298 8.579238 6.860147 4.840880 46 H 4.563477 5.166517 6.154550 4.605455 3.714916 47 H 8.289809 8.737330 10.402407 8.606075 6.867347 48 H 7.047259 7.494777 8.532623 6.957095 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195759 6.844028 4.125524 4.816344 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247839 9.114463 25 C 4.527837 4.169411 7.365617 5.127895 4.803177 26 C 9.115111 9.104218 2.508727 10.477583 10.471186 27 C 8.082059 7.508625 2.482249 9.381052 8.882706 28 C 10.308605 10.096285 3.779179 11.663066 11.475353 29 C 9.404229 8.678852 3.761690 10.685206 10.040844 30 C 10.438478 9.906801 4.267105 11.757773 11.281191 31 C 11.791811 11.131909 5.705548 13.095934 12.495374 32 H 2.764045 3.830457 4.316203 3.979250 4.793523 33 H 4.121998 4.472101 3.631376 5.449171 5.724150 34 H 2.942716 4.213792 4.647525 4.232425 5.214410 35 H 4.574239 3.785098 4.058064 5.594648 4.950629 36 H 3.412978 2.945404 5.332019 4.188498 3.798596 37 H 4.592678 4.580769 4.295305 5.549305 5.534436 38 H 3.968442 2.870966 4.904325 5.021764 4.184541 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325097 4.699112 7.065769 3.989986 5.210856 43 H 7.553112 8.277425 2.212197 8.898660 9.537212 44 H 5.402690 4.690319 8.109743 5.874960 5.208086 45 H 9.241004 9.497508 2.735849 10.605860 10.838472 46 H 7.309108 6.540171 2.667728 8.563901 7.903987 47 H 11.246878 11.131132 4.656919 12.609906 12.508633 48 H 9.742282 8.761505 4.632127 10.968198 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762540 8.816469 0.000000 24 C 7.899852 2.538231 9.763688 0.000000 25 C 2.088677 7.687372 5.226493 8.133907 0.000000 26 C 8.985710 3.027861 11.067652 1.400670 9.300707 27 C 8.054643 3.765413 9.706146 1.400365 7.938767 28 C 10.055039 4.409331 12.168895 2.421337 10.166394 29 C 9.230057 4.947537 10.940315 2.420662 8.932967 30 C 10.165368 5.206673 12.111587 2.792281 9.999250 31 C 11.424098 6.621079 13.388477 4.230740 11.113300 32 H 4.774783 4.233519 4.826067 5.696569 5.926725 33 H 3.249328 3.803003 6.104449 4.653480 3.886818 34 H 2.645641 4.415173 5.193471 5.933283 4.133565 35 H 6.317829 4.859051 5.719937 4.845698 6.504867 36 H 5.992168 5.799845 4.319983 6.366725 6.458005 37 H 6.879280 4.684981 5.937875 5.333977 7.534750 38 H 3.772075 5.613348 5.072849 5.600869 3.255329 39 H 4.693296 7.213741 3.374146 7.351668 4.260207 40 H 4.572980 8.508077 2.162195 9.974884 5.821320 41 H 5.656972 9.384785 2.140186 9.782837 5.324180 42 H 1.081181 6.834398 4.883684 8.236860 3.149607 43 H 7.532325 1.079745 9.785387 2.942396 8.471186 44 H 3.132568 8.540006 5.760980 8.749216 1.080316 45 H 9.138132 2.733510 11.313528 2.160887 9.675611 46 H 7.405583 4.024592 8.792393 2.144887 7.173923 47 H 10.932674 5.075905 13.164977 3.406416 11.105811 48 H 9.555015 5.889513 11.091884 3.405840 9.031026 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523521 8.388892 33 H 5.760554 4.917480 6.853100 6.159310 7.024227 34 H 6.967844 6.392511 8.195945 7.711688 8.523436 35 H 6.165436 4.640018 7.103102 5.822129 6.956035 36 H 7.644278 6.331745 8.697798 7.564944 8.663202 37 H 6.465373 5.532857 7.557284 6.772891 7.691344 38 H 6.941314 5.232792 7.797632 6.318447 7.526723 39 H 8.742539 6.938319 9.626659 8.016563 9.304289 40 H 11.146382 10.215083 12.380333 11.546066 12.563443 41 H 11.163746 9.421688 12.094710 10.501220 11.793718 42 H 9.252994 8.554410 10.402839 9.785267 10.644415 43 H 2.922141 4.302865 4.253105 5.302096 5.281334 44 H 9.922126 8.409876 10.686353 9.294046 10.398790 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339765 0.000000 34 H 9.900880 2.572270 1.783362 0.000000 35 H 8.204480 3.061781 4.242458 4.689393 0.000000 36 H 9.946366 2.508469 4.738245 4.531342 1.778360 37 H 9.003852 2.491294 4.902255 4.834512 1.775070 38 H 8.704715 4.038027 2.551192 3.500765 3.436632 39 H 10.460690 4.280407 4.511956 4.671558 3.440654 40 H 13.928097 4.518465 6.127564 4.698529 6.484033 41 H 12.944106 5.765789 6.580098 6.222927 5.499926 42 H 11.950353 4.682614 3.642108 2.538436 6.704338 43 H 6.624268 5.171127 4.619712 5.177143 5.921570 44 H 11.423841 6.866481 4.775616 5.185165 7.119673 45 H 4.588547 6.831626 5.976353 6.978661 6.622318 46 H 4.604824 5.577369 4.406112 5.887845 3.796931 47 H 2.671638 8.955061 7.753295 9.039993 8.118694 48 H 2.672688 8.057875 6.640635 8.249651 6.050697 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058461 4.609625 2.411440 0.000000 40 H 5.016273 6.225299 5.995519 4.955059 0.000000 41 H 4.446380 6.218225 4.747151 2.505785 4.295408 42 H 6.217101 6.996832 4.581954 5.353537 4.200157 43 H 6.845621 5.663564 6.590814 8.268684 9.346257 44 H 7.142179 8.295275 3.774001 4.624573 6.596611 45 H 7.947796 6.665706 7.467769 9.247817 11.186740 46 H 5.509385 4.938286 4.305968 5.913606 9.449611 47 H 9.680466 8.464419 8.834284 10.687378 13.290138 48 H 7.817153 7.195425 6.406392 7.993924 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137061 0.000000 43 H 10.426377 7.483058 0.000000 44 H 5.531109 4.165461 9.326996 0.000000 45 H 11.601972 9.282966 2.275957 10.376339 0.000000 46 H 8.397908 7.972756 4.767858 7.614267 4.292868 47 H 13.148663 11.233783 4.712734 11.635822 2.464322 48 H 10.445786 10.201575 6.321607 9.276758 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187421112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2464 885. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000032 -0.000002990 -0.000001682 2 9 0.000000002 -0.000002297 -0.000000966 3 9 0.000000084 0.000001179 -0.000001152 4 8 -0.000000039 0.000001265 0.000000407 5 7 -0.000000228 -0.000001084 0.000002516 6 7 0.000000094 -0.000000167 -0.000001055 7 7 -0.000000191 0.000000187 0.000003253 8 7 -0.000000119 -0.000001129 0.000004151 9 7 -0.000000068 0.000002631 0.000001260 10 6 0.000000056 -0.000000022 -0.000000087 11 6 0.000000072 -0.000000384 -0.000001712 12 6 -0.000000070 -0.000001313 0.000001078 13 6 0.000000015 0.000000314 -0.000000462 14 6 0.000000188 0.000000997 -0.000002807 15 6 0.000000108 -0.000001046 -0.000001457 16 6 0.000000035 -0.000000848 -0.000000795 17 6 0.000000054 0.000001821 -0.000000245 18 6 -0.000000005 -0.000001039 -0.000000916 19 6 0.000000034 -0.000000595 -0.000001106 20 6 0.000000063 0.000002125 -0.000000494 21 6 -0.000000225 -0.000001947 0.000002801 22 6 0.000000059 -0.000002693 -0.000001217 23 6 0.000000094 0.000000914 -0.000000870 24 6 0.000000024 -0.000000309 -0.000000468 25 6 -0.000000424 0.000000148 0.000004280 26 6 0.000000012 -0.000001061 -0.000000558 27 6 -0.000000005 0.000001226 0.000000039 28 6 -0.000000064 -0.000000381 0.000000017 29 6 -0.000000085 0.000001997 0.000000474 30 6 -0.000000037 0.000001224 0.000000410 31 6 0.000000159 0.000002035 0.000000780 32 1 0.000000135 -0.000001349 -0.000002218 33 1 -0.000000087 -0.000001330 0.000001453 34 1 -0.000000089 -0.000002453 0.000000555 35 1 0.000000188 0.000001928 -0.000002302 36 1 0.000000214 0.000001443 -0.000002988 37 1 0.000000264 0.000000657 -0.000003922 38 1 -0.000000071 0.000001504 0.000001535 39 1 0.000000065 0.000002755 0.000000076 40 1 0.000000071 -0.000001550 -0.000001401 41 1 0.000000078 0.000003289 -0.000000370 42 1 -0.000000196 -0.000002969 0.000002347 43 1 0.000000006 -0.000003564 -0.000001174 44 1 -0.000000299 0.000000997 0.000005153 45 1 0.000000033 -0.000002248 -0.000000988 46 1 0.000000036 0.000001839 0.000000113 47 1 0.000000027 -0.000000915 -0.000000166 48 1 0.000000001 0.000003211 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001474 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 0.000000042 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= -1.82D-12 DEPred=-4.57D-12 R= 3.98D-01 Trust test= 3.98D-01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.17790875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11827 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.189036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744507 -1.571612 2.611202 2 9 0 -3.549519 -0.897119 1.751080 3 9 0 -6.947303 -0.978506 -1.464757 4 8 0 -0.786415 0.288423 -1.238379 5 7 0 -2.180504 2.002251 0.773481 6 7 0 1.563251 -1.046943 0.241362 7 7 0 -1.974225 2.736707 -0.338708 8 7 0 -3.798829 3.473472 0.762283 9 7 0 8.678213 0.816166 -1.719442 10 6 0 -1.504054 -0.188484 -0.127718 11 6 0 -0.870766 -1.550171 0.279567 12 6 0 -1.369822 0.828191 1.031387 13 6 0 -2.977510 -0.400401 -0.488773 14 6 0 -0.778391 -2.495473 -0.920812 15 6 0 0.492166 -1.365291 0.895432 16 6 0 -3.933658 -0.749678 0.462339 17 6 0 -3.426582 -0.254429 -1.801822 18 6 0 2.659906 -0.941236 1.072557 19 6 0 -5.271460 -0.949364 0.170847 20 6 0 -4.760817 -0.446786 -2.148051 21 6 0 -3.278443 2.444683 1.407139 22 6 0 2.403253 -1.186846 2.393773 23 6 0 -5.659426 -0.790768 -1.151136 24 6 0 3.963362 -0.574837 0.487434 25 6 0 -2.968100 3.607893 -0.299671 26 6 0 5.148904 -0.668105 1.227479 27 6 0 4.018637 -0.123153 -0.836934 28 6 0 6.363527 -0.309282 0.665099 29 6 0 5.229483 0.236606 -1.409433 30 6 0 6.405812 0.145885 -0.657919 31 6 0 7.664660 0.517261 -1.246604 32 1 0 -1.528615 -1.982828 1.041188 33 1 0 -0.322128 1.130772 1.103913 34 1 0 -1.694209 0.405369 1.982302 35 1 0 -0.109020 -2.071971 -1.670142 36 1 0 -1.764326 -2.646635 -1.366347 37 1 0 -0.385603 -3.463933 -0.603925 38 1 0 -1.010270 1.228960 -1.350757 39 1 0 -2.700469 0.008081 -2.562262 40 1 0 -5.980416 -1.215583 0.944475 41 1 0 -5.107690 -0.334445 -3.168004 42 1 0 -3.645402 1.993858 2.318758 43 1 0 3.080914 -1.154993 3.233778 44 1 0 -3.090109 4.364774 -1.060808 45 1 0 5.128699 -1.036352 2.247670 46 1 0 3.098644 -0.057615 -1.406051 47 1 0 7.280424 -0.384386 1.238763 48 1 0 5.271319 0.588688 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725203 4.679013 0.000000 4 O 4.541225 4.239943 6.293878 0.000000 5 N 4.970454 3.352051 6.051198 2.988021 0.000000 6 N 2.561594 5.333115 8.680153 3.081195 4.857616 7 N 5.886857 4.478108 6.308906 2.866076 1.348681 8 N 7.036568 4.487977 5.890051 4.818903 2.187143 9 N 9.348778 12.825651 15.730304 9.491529 11.204160 10 C 3.804045 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125307 6.347738 2.385729 3.818254 12 C 3.567248 2.871538 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828646 14 C 3.955738 4.168081 6.375935 2.801962 5.006602 15 C 1.746457 4.157709 7.814461 2.987087 4.300974 16 C 5.213293 1.352832 3.584427 3.724948 3.277724 17 C 6.213513 3.612655 3.610177 2.753660 3.643830 18 C 2.536445 6.246543 9.936691 4.327772 5.673018 19 C 6.521840 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107708 2.351667 4.142935 4.603384 21 C 5.810725 3.370373 5.781568 4.225923 1.342661 22 C 1.716613 5.994372 10.117538 5.054001 5.814337 23 C 7.468284 3.589690 1.338743 4.991844 4.858807 24 C 3.983087 7.625225 11.091286 5.126795 6.668605 25 C 7.005992 4.983850 6.182761 4.081642 2.085677 26 C 4.704224 8.717177 12.396077 6.497954 7.813907 27 C 4.970674 8.035784 11.017151 4.839326 6.748342 28 C 6.078994 9.989664 13.496753 7.423082 8.851858 29 C 6.288892 9.399205 12.237389 6.018552 7.924047 30 C 6.759240 10.295618 13.424639 7.217020 8.900552 31 C 8.193569 11.693776 14.689941 8.454176 10.159389 32 H 2.793050 2.401409 6.053974 3.302403 4.046910 33 H 3.272998 3.866163 7.412156 2.532083 2.078995 34 H 3.201766 2.278621 6.433687 3.348216 2.061010 35 H 4.394175 4.992201 6.928201 2.493340 5.182820 36 H 4.823983 3.995757 5.445695 3.096329 5.134609 37 H 3.898086 4.705842 7.069249 3.826664 5.915918 38 H 5.159416 4.537553 6.335160 0.973319 2.545548 39 H 6.413114 4.488340 4.495939 2.344112 3.921002 40 H 6.937530 2.580947 2.606814 5.831341 4.982271 41 H 8.317333 5.190557 2.588443 4.773347 5.437267 42 H 5.662986 2.947745 5.835450 4.871914 2.129291 43 H 2.453563 6.799084 11.075763 6.086039 6.610883 44 H 7.964209 5.983751 6.602405 4.685635 3.126261 45 H 4.431681 8.693530 12.633894 6.992577 8.051757 46 H 4.896169 7.407450 10.088238 3.904042 6.071476 47 H 6.783163 10.854172 14.494489 8.465388 9.768403 48 H 7.114333 9.875744 12.356796 6.181908 8.235061 6 7 8 9 10 6 N 0.000000 7 N 5.212122 0.000000 8 N 7.032597 2.254814 0.000000 9 N 7.611742 10.911890 12.996031 0.000000 10 C 3.206482 2.970239 4.412258 10.354780 0.000000 11 C 2.485787 4.469587 5.834686 10.038854 1.555997 12 C 3.569760 2.425881 3.601390 10.417784 1.547634 13 C 4.644311 3.297051 4.152902 11.783483 1.531778 14 C 2.988674 5.398571 6.898127 10.051474 2.545149 15 C 1.294749 4.942932 6.468694 8.866098 2.533102 16 C 5.509375 4.078718 4.235935 12.894625 2.562437 17 C 5.449873 3.632759 4.539873 12.152326 2.550115 18 C 1.380113 6.082278 7.829507 6.863217 4.398393 19 C 6.835771 4.971773 4.698927 14.187448 3.855052 20 C 6.786996 4.601462 4.976333 13.505047 3.841220 21 C 6.082145 2.198691 1.321003 12.465521 3.526728 22 C 2.314746 6.482517 7.927557 7.765675 4.756227 23 C 7.360145 5.165639 5.030580 14.438598 4.321718 24 C 2.458449 6.848633 8.758765 5.388414 5.515462 25 C 6.518693 1.322225 1.354963 12.060104 4.072527 26 C 3.738028 8.048891 9.870714 4.831504 6.806500 27 C 2.836376 6.658935 8.752484 4.834542 5.568426 28 C 4.875074 8.933296 10.843992 3.508624 7.908348 29 C 4.220649 7.700024 9.833823 3.510803 6.867606 30 C 5.067735 8.777202 10.827027 2.596135 7.934664 31 C 6.472091 9.932689 12.007764 1.157675 9.263654 32 H 3.327948 4.937275 5.916322 10.937769 2.141638 33 H 3.006841 2.718383 4.206234 9.438033 2.157383 34 H 3.968769 3.301610 3.915499 11.020835 2.200228 35 H 2.738799 5.326827 7.091073 9.249824 2.805835 36 H 4.026973 5.484567 6.791611 11.007374 2.764860 37 H 3.217823 6.406403 7.851384 10.085455 3.493748 38 H 3.786501 2.055907 4.156782 9.704280 1.936180 39 H 5.210824 3.594026 4.926249 11.438433 2.719752 40 H 7.578240 5.772064 5.174916 15.036617 4.716180 41 H 7.525482 5.220680 5.626767 13.909471 4.717079 42 H 6.379037 3.225955 2.153001 13.021733 3.915768 43 H 3.357013 7.311800 8.652274 7.729787 5.766778 44 H 7.255073 2.101720 2.149503 12.309339 4.911047 45 H 4.091186 8.448482 10.111659 5.636386 7.096109 46 H 2.459709 5.889097 8.046452 5.656262 4.778712 47 H 5.841221 9.893339 11.741378 3.485128 8.892283 48 H 4.856234 7.842349 10.040232 3.488463 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067916 0.000000 15 C 1.507002 2.880425 3.858198 2.488045 0.000000 16 C 3.171041 3.063779 1.393136 3.862204 4.489373 17 C 3.541656 3.664615 1.395375 3.579298 4.885262 18 C 3.669507 4.401281 5.874582 4.267441 2.215918 19 C 4.442848 4.372986 2.449217 4.875433 5.823865 20 C 4.716279 4.820087 2.436296 4.643592 6.140055 21 C 4.798664 2.529243 3.432134 6.006226 5.384723 22 C 3.914214 4.489161 6.154688 4.777221 2.434979 23 C 5.055182 5.077907 2.789943 5.175285 6.508502 24 C 4.935917 5.541410 7.011356 5.306243 3.583362 25 C 5.598210 3.471737 4.012763 6.513963 6.175296 26 C 6.157354 6.691124 8.309982 6.564088 4.720332 27 C 5.214328 5.781969 7.010289 5.352234 4.120678 28 C 7.350063 7.825132 9.412475 7.635544 5.970015 29 C 6.577107 7.061048 8.283002 6.617972 5.506419 30 C 7.530211 7.986225 9.400733 7.658894 6.298235 31 C 8.913864 9.322435 10.708510 8.970385 7.718613 32 H 1.095456 2.815517 2.635176 2.162194 2.118054 33 H 2.857972 1.092922 3.454301 4.178198 2.633795 34 H 2.720569 1.090066 2.898679 4.204958 3.016084 35 H 2.157289 4.159185 3.523920 1.090369 2.728184 36 H 2.170188 4.240186 2.699541 1.092437 3.442273 37 H 2.162968 4.697368 4.014533 1.092069 2.724491 38 H 3.225056 2.442234 2.695898 3.756330 3.746041 39 H 3.721822 3.918867 2.131423 3.557601 4.902522 40 H 5.163581 5.044020 3.425809 5.672608 6.474499 41 H 5.596004 5.740929 3.423491 5.335049 6.995180 42 H 4.941361 2.862581 3.749772 6.234474 5.516268 43 H 4.949678 5.347205 7.150616 5.826813 3.494811 44 H 6.458224 4.454670 4.800707 7.240623 7.035141 45 H 6.334905 6.869253 8.579229 6.860176 4.840887 46 H 4.563469 5.166522 6.154555 4.605432 3.714911 47 H 8.289814 8.737283 10.402397 8.606099 6.867350 48 H 7.047253 7.494767 8.532624 6.957082 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624511 6.766025 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394981 4.195781 6.844003 4.125540 4.816368 22 C 6.639127 7.242886 1.368139 7.993686 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898996 7.743038 1.474997 9.247834 9.114465 25 C 4.527846 4.169436 7.365599 5.127908 4.803204 26 C 9.115099 9.104217 2.508728 10.477575 10.471187 27 C 8.082057 7.508630 2.482250 9.381052 8.882712 28 C 10.308593 10.096284 3.779179 11.663057 11.475354 29 C 9.404225 8.678857 3.761690 10.685205 10.040850 30 C 10.438470 9.906803 4.267106 11.757768 11.281195 31 C 11.791803 11.131910 5.705549 13.095929 12.495378 32 H 2.764047 3.830450 4.316203 3.979249 4.793516 33 H 4.121997 4.472104 3.631354 5.449171 5.724152 34 H 2.942712 4.213792 4.647504 4.232422 5.214410 35 H 4.574253 3.785105 4.058067 5.594664 4.950640 36 H 3.412996 2.945401 5.332022 4.188518 3.798599 37 H 4.592689 4.580767 4.295314 5.549318 5.534437 38 H 3.968441 2.870969 4.904324 5.021764 4.184543 39 H 3.353083 1.083707 6.545742 3.872542 2.150235 40 H 2.153773 3.871438 8.645625 1.082586 3.412065 41 H 3.837989 2.167713 8.870519 3.398951 1.083164 42 H 3.325113 4.699134 7.065742 3.990005 5.210881 43 H 7.553105 8.277427 2.212197 8.898651 9.537211 44 H 5.402700 4.690346 8.109726 5.874974 5.208116 45 H 9.240991 9.497506 2.735850 10.605850 10.838472 46 H 7.309112 6.540180 2.667728 8.563905 7.903996 47 H 11.246863 11.131129 4.656919 12.609895 12.508633 48 H 9.742281 8.761511 4.632128 10.968200 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814919 0.000000 23 C 4.762561 8.816465 0.000000 24 C 7.899817 2.538232 9.763687 0.000000 25 C 2.088677 7.687366 5.226514 8.133876 0.000000 26 C 8.985650 3.027859 11.067649 1.400670 9.300651 27 C 8.054627 3.765417 9.706149 1.400365 7.938756 28 C 10.054975 4.409330 12.168892 2.421337 10.166332 29 C 9.230032 4.947541 10.940318 2.420662 8.932946 30 C 10.165320 5.206676 12.111587 2.792281 9.999204 31 C 11.424045 6.621082 13.388477 4.230741 11.113248 32 H 4.774795 4.233517 4.826063 5.696569 5.926734 33 H 3.249324 3.802998 6.104450 4.653448 3.886817 34 H 2.645640 4.415162 5.193469 5.933257 4.133565 35 H 6.317836 4.859050 5.719952 4.845703 6.504874 36 H 5.992186 5.799845 4.319996 6.366731 6.458018 37 H 6.879291 4.684981 5.937883 5.333990 7.534759 38 H 3.772079 5.613356 5.072849 5.600862 3.255335 39 H 4.693317 7.213745 3.374146 7.351672 4.260234 40 H 4.572992 8.508067 2.162196 9.974877 5.821329 41 H 5.656998 9.384787 2.140186 9.782842 5.324210 42 H 1.081181 6.834379 4.883707 8.236822 3.149606 43 H 7.532311 1.079745 9.785381 2.942398 8.471182 44 H 3.132567 8.540002 5.761003 8.749186 1.080316 45 H 9.138060 2.733505 11.313524 2.160888 9.675542 46 H 7.405591 4.024598 8.792399 2.144887 7.173940 47 H 10.932596 5.075902 13.164972 3.406416 11.105734 48 H 9.555002 5.889518 11.091889 3.405840 9.031019 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808265 6.144732 8.076392 7.523518 8.388893 33 H 5.760506 4.917464 6.853050 6.159288 7.024190 34 H 6.967804 6.392498 8.195904 7.711670 8.523405 35 H 6.165454 4.640008 7.103118 5.822123 6.956042 36 H 7.644296 6.331737 8.697814 7.564938 8.663209 37 H 6.465406 5.532850 7.557315 6.772889 7.691360 38 H 6.941296 5.232794 7.797612 6.318444 7.526709 39 H 8.742541 6.938326 9.626661 8.016569 9.304293 40 H 11.146371 10.215081 12.380321 11.546063 12.563435 41 H 11.163751 9.421697 12.094715 10.501230 11.793726 42 H 9.252933 8.554392 10.402774 9.785241 10.644366 43 H 2.922136 4.302873 4.253103 5.302104 5.281339 44 H 9.922069 8.409868 10.686289 9.294026 10.398743 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348061 3.339768 0.000000 34 H 9.900847 2.572275 1.783362 0.000000 35 H 8.204487 3.061781 4.242448 4.689390 0.000000 36 H 9.946373 2.508470 4.738241 4.531346 1.778360 37 H 9.003870 2.491294 4.902251 4.834513 1.775070 38 H 8.704699 4.038027 2.551194 3.500765 3.436627 39 H 10.460694 4.280398 4.511960 4.671558 3.440654 40 H 13.928089 4.518467 6.127562 4.698525 6.484050 41 H 12.944115 5.765781 6.580102 6.222927 5.499935 42 H 11.950300 4.682628 3.642103 2.538436 6.704348 43 H 6.624272 5.171125 4.619713 5.177135 5.921568 44 H 11.423788 6.866490 4.775615 5.185165 7.119681 45 H 4.588547 6.831636 5.976297 6.978614 6.622345 46 H 4.604824 5.577361 4.406118 5.887846 3.796905 47 H 2.671639 8.955067 7.753238 9.039945 8.118716 48 H 2.672689 8.057868 6.640622 8.249640 6.050682 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948301 4.792829 0.000000 39 H 3.058446 4.609617 2.411444 0.000000 40 H 5.016296 6.225315 5.995517 4.955059 0.000000 41 H 4.446378 6.218223 4.747154 2.505786 4.295409 42 H 6.217124 6.996846 4.581958 5.353557 4.200173 43 H 6.845619 5.663561 6.590826 8.268689 9.346244 44 H 7.142192 8.295284 3.774007 4.624603 6.596621 45 H 7.947825 6.665754 7.467748 9.247819 11.186727 46 H 5.509363 4.938258 4.305986 5.913616 9.449614 47 H 9.680489 8.464460 8.834258 10.687378 13.290123 48 H 7.817138 7.195412 6.406394 7.993932 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137087 0.000000 43 H 10.426378 7.483038 0.000000 44 H 5.531145 4.165460 9.326994 0.000000 45 H 11.601976 9.282892 2.275941 10.376270 0.000000 46 H 8.397919 7.972761 4.767868 7.614288 4.292868 47 H 13.148668 11.233705 4.712728 11.635743 2.464320 48 H 10.445797 10.201560 6.321617 9.276754 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891413 0.0619908 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186545641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000233 -0.000003070 -0.000001679 2 9 0.000000043 -0.000002353 -0.000001083 3 9 0.000000081 0.000001172 -0.000001153 4 8 0.000000088 0.000001589 0.000000558 5 7 -0.000000069 -0.000000758 0.000002277 6 7 0.000000115 -0.000000276 -0.000001285 7 7 -0.000000306 0.000000234 0.000003504 8 7 -0.000000804 -0.000001345 0.000004144 9 7 0.000000072 0.000002711 0.000001205 10 6 -0.000000208 0.000000108 -0.000000217 11 6 0.000000136 -0.000000494 -0.000001740 12 6 -0.000000208 -0.000001272 0.000001078 13 6 0.000000020 0.000000322 -0.000000247 14 6 0.000000220 0.000001039 -0.000002764 15 6 -0.000000170 -0.000000969 -0.000001363 16 6 0.000000094 -0.000000842 -0.000001017 17 6 0.000000131 0.000001821 -0.000000041 18 6 0.000000200 -0.000001186 -0.000000842 19 6 0.000000210 -0.000000620 -0.000000928 20 6 0.000000108 0.000002153 -0.000000506 21 6 -0.000000092 -0.000002101 0.000003141 22 6 -0.000000117 -0.000002433 -0.000001212 23 6 -0.000000035 0.000000862 -0.000001000 24 6 -0.000000004 -0.000000272 -0.000000526 25 6 0.000000313 0.000000063 0.000003954 26 6 -0.000000049 -0.000001182 -0.000000512 27 6 0.000000089 0.000001304 0.000000187 28 6 0.000000273 -0.000000197 -0.000000508 29 6 0.000000198 0.000002099 0.000000549 30 6 0.000000032 0.000001268 0.000000486 31 6 -0.000000443 0.000001690 0.000001054 32 1 0.000000094 -0.000001353 -0.000002231 33 1 -0.000000193 -0.000001367 0.000001381 34 1 0.000000002 -0.000002430 0.000000540 35 1 0.000000142 0.000001881 -0.000002270 36 1 0.000000216 0.000001446 -0.000002998 37 1 0.000000252 0.000000638 -0.000003900 38 1 -0.000000053 0.000001389 0.000001498 39 1 -0.000000049 0.000002765 0.000000068 40 1 0.000000019 -0.000001573 -0.000001453 41 1 0.000000060 0.000003297 -0.000000365 42 1 -0.000000180 -0.000003017 0.000002382 43 1 -0.000000003 -0.000003548 -0.000001156 44 1 -0.000000340 0.000001024 0.000005097 45 1 0.000000004 -0.000002327 -0.000001024 46 1 -0.000000032 0.000001891 0.000000140 47 1 -0.000000077 -0.000000990 -0.000000253 48 1 -0.000000013 0.000003208 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005097 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000136 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.77D-11 DEPred=-1.19D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.50697097D-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: 0.15891 0.84109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00601 D86 -3.12533 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D88 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D89 -2.95279 0.00000 0.00004 0.00000 0.00004 -2.95275 D90 0.18916 0.00000 0.00004 0.00000 0.00004 0.18920 D91 0.19857 0.00000 0.00004 0.00000 0.00004 0.19861 D92 -2.94267 0.00000 0.00004 0.00000 0.00004 -2.94263 D93 3.14054 -0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 0.00000 -0.00314 D96 3.13854 0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02368 -0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.519181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571587 2.611212 2 9 0 -3.549523 -0.897118 1.751080 3 9 0 -6.947296 -0.978516 -1.464768 4 8 0 -0.786411 0.288430 -1.238369 5 7 0 -2.180514 2.002256 0.773483 6 7 0 1.563254 -1.046940 0.241365 7 7 0 -1.974232 2.736711 -0.338705 8 7 0 -3.798857 3.473457 0.762265 9 7 0 8.678219 0.816146 -1.719452 10 6 0 -1.504053 -0.188478 -0.127712 11 6 0 -0.870764 -1.550163 0.279577 12 6 0 -1.369828 0.828199 1.031393 13 6 0 -2.977508 -0.400399 -0.488771 14 6 0 -0.778388 -2.495468 -0.920799 15 6 0 0.492169 -1.365280 0.895440 16 6 0 -3.933658 -0.749680 0.462338 17 6 0 -3.426576 -0.254428 -1.801821 18 6 0 2.659910 -0.941229 1.072559 19 6 0 -5.271458 -0.949369 0.170841 20 6 0 -4.760809 -0.446790 -2.148055 21 6 0 -3.278466 2.444675 1.407128 22 6 0 2.403258 -1.186824 2.393778 23 6 0 -5.659420 -0.790774 -1.151143 24 6 0 3.963367 -0.574837 0.487433 25 6 0 -2.968118 3.607886 -0.299680 26 6 0 5.148914 -0.668144 1.227464 27 6 0 4.018636 -0.123120 -0.836923 28 6 0 6.363537 -0.309327 0.665082 29 6 0 5.229482 0.236634 -1.409425 30 6 0 6.405817 0.145874 -0.657925 31 6 0 7.664666 0.517243 -1.246613 32 1 0 -1.528612 -1.982818 1.041199 33 1 0 -0.322136 1.130784 1.103921 34 1 0 -1.694215 0.405377 1.982308 35 1 0 -0.109020 -2.071968 -1.670131 36 1 0 -1.764323 -2.646634 -1.366332 37 1 0 -0.385598 -3.463927 -0.603910 38 1 0 -1.010270 1.228966 -1.350751 39 1 0 -2.700462 0.008083 -2.562260 40 1 0 -5.980416 -1.215590 0.944467 41 1 0 -5.107679 -0.334451 -3.168009 42 1 0 -3.645428 1.993847 2.318745 43 1 0 3.080920 -1.154961 3.233782 44 1 0 -3.090128 4.364764 -1.060819 45 1 0 5.128712 -1.036421 2.247644 46 1 0 3.098639 -0.057553 -1.406030 47 1 0 7.280439 -0.384463 1.238734 48 1 0 5.271315 0.588742 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970450 3.352052 6.051197 2.988021 0.000000 6 N 2.561594 5.333120 8.680152 3.081194 4.857627 7 N 5.886851 4.478109 6.308906 2.866077 1.348681 8 N 7.036567 4.487967 5.890026 4.818897 2.187143 9 N 9.348777 12.825659 15.730302 9.491530 11.204180 10 C 3.804042 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125306 6.347737 2.385729 3.818254 12 C 3.567244 2.871539 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828645 14 C 3.955740 4.168075 6.375929 2.801964 5.006602 15 C 1.746457 4.157712 7.814461 2.987083 4.300977 16 C 5.213297 1.352832 3.584427 3.724948 3.277724 17 C 6.213513 3.612655 3.610177 2.753660 3.643829 18 C 2.536445 6.246550 9.936691 4.327769 5.673028 19 C 6.521845 2.337722 2.341901 4.861447 4.316156 20 C 7.363718 4.107707 2.351667 4.142936 4.603383 21 C 5.810724 3.370364 5.781552 4.225918 1.342661 22 C 1.716613 5.994380 10.117540 5.053994 5.814340 23 C 7.468288 3.589690 1.338742 4.991844 4.858806 24 C 3.983086 7.625233 11.091285 5.126793 6.668620 25 C 7.005987 4.983845 6.182748 4.081638 2.085677 26 C 4.704224 8.717190 12.396078 6.497958 7.813939 27 C 4.970672 8.035786 11.017148 4.839319 6.748339 28 C 6.078994 9.989677 13.496753 7.423086 8.851891 29 C 6.288890 9.399208 12.237385 6.018548 7.924049 30 C 6.759238 10.295627 13.424637 7.217020 8.900571 31 C 8.193568 11.693785 14.689939 8.454178 10.159410 32 H 2.793052 2.401407 6.053977 3.302403 4.046908 33 H 3.272991 3.866165 7.412156 2.532081 2.078995 34 H 3.201764 2.278624 6.433689 3.348216 2.061011 35 H 4.394177 4.992196 6.928191 2.493342 5.182821 36 H 4.823986 3.995748 5.445688 3.096335 5.134608 37 H 3.898090 4.705837 7.069245 3.826666 5.915918 38 H 5.159409 4.537554 6.335160 0.973319 2.545549 39 H 6.413112 4.488339 4.495939 2.344114 3.921001 40 H 6.937538 2.580948 2.606813 5.831341 4.982271 41 H 8.317333 5.190557 2.588443 4.773348 5.437265 42 H 5.662987 2.947732 5.835430 4.871908 2.129291 43 H 2.453563 6.799092 11.075767 6.086030 6.610883 44 H 7.964203 5.983747 6.602390 4.685630 3.126261 45 H 4.431681 8.693546 12.633896 6.992582 8.051800 46 H 4.896166 7.407447 10.088232 3.904027 6.071453 47 H 6.783164 10.854188 14.494491 8.465394 9.768445 48 H 7.114331 9.875744 12.356790 6.181901 8.235052 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611742 10.911909 12.996063 0.000000 10 C 3.206485 2.970239 4.412250 10.354785 0.000000 11 C 2.485787 4.469587 5.834679 10.038855 1.555997 12 C 3.569770 2.425880 3.601389 10.417800 1.547634 13 C 4.644312 3.297051 4.152887 11.783485 1.531777 14 C 2.988670 5.398572 6.898116 10.051470 2.545149 15 C 1.294749 4.942932 6.468695 8.866098 2.533102 16 C 5.509377 4.078718 4.235919 12.894629 2.562437 17 C 5.449871 3.632758 4.539853 12.152324 2.550115 18 C 1.380113 6.082284 7.829521 6.863216 4.398394 19 C 6.835772 4.971773 4.698907 14.187450 3.855052 20 C 6.786994 4.601461 4.976309 13.505043 3.841220 21 C 6.082156 2.198692 1.321003 12.465549 3.526721 22 C 2.314747 6.482516 7.927565 7.765673 4.756226 23 C 7.360144 5.165639 5.030556 14.438597 4.321718 24 C 2.458449 6.848645 8.758786 5.388414 5.515465 25 C 6.518701 1.322225 1.354964 12.060130 4.072522 26 C 3.738026 8.048922 9.870759 4.831504 6.806508 27 C 2.836380 6.658928 8.752483 4.834542 5.568424 28 C 4.875072 8.933327 10.844038 3.508624 7.908357 29 C 4.220652 7.700021 9.833828 3.510803 6.867606 30 C 5.067736 8.777219 10.827055 2.596135 7.934669 31 C 6.472092 9.932708 12.007795 1.157675 9.263660 32 H 3.327948 4.937274 5.916313 10.937769 2.141638 33 H 3.006855 2.718381 4.206238 9.438052 2.157383 34 H 3.968779 3.301610 3.915499 11.020850 2.200229 35 H 2.738796 5.326829 7.091064 9.249822 2.805835 36 H 4.026970 5.484568 6.791596 11.007372 2.764861 37 H 3.217816 6.406404 7.851374 10.085447 3.493748 38 H 3.786503 2.055908 4.156777 9.704286 1.936180 39 H 5.210821 3.594025 4.926232 11.438429 2.719752 40 H 7.578242 5.772065 5.174897 15.036622 4.716180 41 H 7.525478 5.220678 5.626742 13.909464 4.717079 42 H 6.379048 3.225955 2.153002 13.021762 3.915760 43 H 3.357013 7.311795 8.652282 7.729783 5.766776 44 H 7.255080 2.101720 2.149503 12.309365 4.911042 45 H 4.091180 8.448523 10.111718 5.636387 7.096118 46 H 2.459716 5.889067 8.046427 5.656262 4.778704 47 H 5.841218 9.893381 11.741439 3.485127 8.892294 48 H 4.856239 7.842335 10.040222 3.488462 7.199230 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171041 3.063780 1.393136 3.862198 4.489375 17 C 3.541656 3.664615 1.395375 3.579296 4.885261 18 C 3.669506 4.401290 5.874583 4.267439 2.215918 19 C 4.442847 4.372987 2.449217 4.875426 5.823867 20 C 4.716278 4.820087 2.436296 4.643588 6.140054 21 C 4.798659 2.529243 3.432121 6.006217 5.384725 22 C 3.914215 4.489163 6.154688 4.777221 2.434979 23 C 5.055182 5.077907 2.789944 5.175279 6.508503 24 C 4.935917 5.541423 7.011358 5.306240 3.583362 25 C 5.598206 3.471736 4.012754 6.513957 6.175296 26 C 6.157351 6.691150 8.309987 6.564073 4.720330 27 C 5.214331 5.781968 7.010286 5.352243 4.120681 28 C 7.350061 7.825157 9.412481 7.635531 5.970014 29 C 6.577110 7.061051 8.283001 6.617979 5.506420 30 C 7.530211 7.986240 9.400734 7.658890 6.298235 31 C 8.913864 9.322450 10.708513 8.970381 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720570 1.090066 2.898680 4.204958 3.016088 35 H 2.157289 4.159187 3.523915 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756332 3.746038 39 H 3.721822 3.918867 2.131424 3.557601 4.902520 40 H 5.163581 5.044021 3.425809 5.672601 6.474502 41 H 5.596004 5.740929 3.423491 5.335045 6.995179 42 H 4.941353 2.862580 3.749757 6.234462 5.516271 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035141 45 H 6.334897 6.869287 8.579236 6.860152 4.840881 46 H 4.563476 5.166506 6.154548 4.605455 3.714915 47 H 8.289810 8.737315 10.402404 8.606081 6.867348 48 H 7.047258 7.494762 8.532620 6.957098 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766023 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195766 6.844018 4.125525 4.816351 22 C 6.639131 7.242885 1.368139 7.993691 8.514678 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899000 7.743035 1.474997 9.247837 9.114463 25 C 4.527838 4.169423 7.365608 5.127898 4.803190 26 C 9.115108 9.104217 2.508727 10.477581 10.471186 27 C 8.082056 7.508625 2.482249 9.381051 8.882707 28 C 10.308601 10.096284 3.779179 11.663063 11.475352 29 C 9.404225 8.678852 3.761690 10.685205 10.040845 30 C 10.438475 9.906800 4.267105 11.757770 11.281191 31 C 11.791807 11.131908 5.705548 13.095932 12.495374 32 H 2.764048 3.830453 4.316203 3.979251 4.793519 33 H 4.121998 4.472103 3.631366 5.449171 5.724151 34 H 2.942715 4.213793 4.647515 4.232425 5.214411 35 H 4.574246 3.785098 4.058065 5.594656 4.950632 36 H 3.412988 2.945400 5.332020 4.188509 3.798596 37 H 4.592685 4.580766 4.295308 5.549312 5.534435 38 H 3.968441 2.870968 4.904324 5.021764 4.184543 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325096 4.699118 7.065758 3.989986 5.210862 43 H 7.553109 8.277425 2.212197 8.898657 9.537211 44 H 5.402692 4.690333 8.109735 5.874964 5.208100 45 H 9.241001 9.497507 2.735849 10.605858 10.838471 46 H 7.309106 6.540171 2.667728 8.563900 7.903988 47 H 11.246873 11.131130 4.656919 12.609903 12.508632 48 H 9.742279 8.761504 4.632127 10.968197 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762544 8.816467 0.000000 24 C 7.899837 2.538231 9.763687 0.000000 25 C 2.088677 7.687369 5.226501 8.133892 0.000000 26 C 8.985691 3.027861 11.067651 1.400670 9.300689 27 C 8.054627 3.765414 9.706146 1.400365 7.938751 28 C 10.055017 4.409331 12.168894 2.421337 10.166372 29 C 9.230038 4.947537 10.940314 2.420662 8.932946 30 C 10.165346 5.206674 12.111586 2.792281 9.999226 31 C 11.424073 6.621080 13.388476 4.230741 11.113273 32 H 4.774787 4.233518 4.826066 5.696569 5.926729 33 H 3.249327 3.803000 6.104450 4.653465 3.886818 34 H 2.645641 4.415167 5.193472 5.933271 4.133565 35 H 6.317830 4.859051 5.719943 4.845701 6.504869 36 H 5.992173 5.799845 4.319989 6.366728 6.458010 37 H 6.879283 4.684981 5.937879 5.333982 7.534753 38 H 3.772076 5.613350 5.072849 5.600864 3.255331 39 H 4.693305 7.213741 3.374146 7.351668 4.260222 40 H 4.572978 8.508074 2.162195 9.974882 5.821320 41 H 5.656981 9.384785 2.140186 9.782838 5.324195 42 H 1.081181 6.834391 4.883688 8.236844 3.149607 43 H 7.532319 1.079745 9.785384 2.942396 8.471182 44 H 3.132568 8.540003 5.760989 8.749201 1.080316 45 H 9.138114 2.733510 11.313527 2.160887 9.675593 46 H 7.405570 4.024593 8.792393 2.144887 7.173910 47 H 10.932651 5.075905 13.164975 3.406416 11.105787 48 H 9.554995 5.889514 11.091884 3.405840 9.031005 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144736 8.076389 7.523521 8.388892 33 H 5.760538 4.917464 6.853081 6.159292 7.024208 34 H 6.967830 6.392498 8.195929 7.711674 8.523420 35 H 6.165440 4.640020 7.103106 5.822132 6.956039 36 H 7.644282 6.331746 8.697802 7.564946 8.663206 37 H 6.465381 5.532862 7.557293 6.772897 7.691352 38 H 6.941309 5.232785 7.797625 6.318439 7.526715 39 H 8.742539 6.938319 9.626659 8.016563 9.304289 40 H 11.146379 10.215081 12.380329 11.546064 12.563440 41 H 11.163747 9.421690 12.094710 10.501222 11.793720 42 H 9.252975 8.554394 10.402817 9.785248 10.644393 43 H 2.922140 4.302866 4.253105 5.302097 5.281335 44 H 9.922108 8.409860 10.686330 9.294025 10.398766 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348080 3.339767 0.000000 34 H 9.900863 2.572273 1.783362 0.000000 35 H 8.204484 3.061781 4.242453 4.689392 0.000000 36 H 9.946371 2.508469 4.738243 4.531344 1.778360 37 H 9.003862 2.491294 4.902253 4.834513 1.775070 38 H 8.704705 4.038027 2.551192 3.500766 3.436629 39 H 10.460690 4.280401 4.511959 4.671560 3.440650 40 H 13.928094 4.518468 6.127564 4.698528 6.484042 41 H 12.944108 5.765785 6.580100 6.222929 5.499927 42 H 11.950329 4.682617 3.642107 2.538436 6.704339 43 H 6.624269 5.171126 4.619711 5.177138 5.921569 44 H 11.423813 6.866485 4.775616 5.185165 7.119675 45 H 4.588547 6.831628 5.976339 6.978647 6.622322 46 H 4.604824 5.577368 4.406098 5.887834 3.796932 47 H 2.671638 8.955063 7.753277 9.039976 8.118699 48 H 2.672689 8.057874 6.640616 8.249637 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792831 0.000000 39 H 3.058450 4.609618 2.411443 0.000000 40 H 5.016285 6.225309 5.995518 4.955059 0.000000 41 H 4.446376 6.218221 4.747153 2.505785 4.295408 42 H 6.217107 6.996835 4.581954 5.353544 4.200154 43 H 6.845621 5.663563 6.590818 8.268684 9.346253 44 H 7.142184 8.295279 3.774003 4.624590 6.596612 45 H 7.947801 6.665715 7.467765 9.247817 11.186738 46 H 5.509385 4.938288 4.305963 5.913606 9.449610 47 H 9.680471 8.464430 8.834277 10.687377 13.290134 48 H 7.817154 7.195431 6.406383 7.993924 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426376 7.483050 0.000000 44 H 5.531128 4.165461 9.326993 0.000000 45 H 11.601972 9.282948 2.275956 10.376322 0.000000 46 H 8.397910 7.972743 4.767859 7.614255 4.292868 47 H 13.148664 11.233760 4.712733 11.635797 2.464322 48 H 10.445788 10.201556 6.321608 9.276736 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188724047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1302 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000032 -0.000003025 -0.000001712 2 9 0.000000055 -0.000002344 -0.000001003 3 9 0.000000125 0.000001177 -0.000001140 4 8 0.000000039 0.000001409 0.000000449 5 7 -0.000000191 -0.000001213 0.000002394 6 7 -0.000000047 -0.000000188 -0.000001037 7 7 -0.000000119 0.000000235 0.000003135 8 7 -0.000000238 -0.000001291 0.000004020 9 7 -0.000000054 0.000002595 0.000001246 10 6 0.000000026 0.000000053 -0.000000153 11 6 0.000000148 -0.000000440 -0.000001678 12 6 -0.000000078 -0.000001360 0.000001023 13 6 0.000000085 0.000000369 -0.000000348 14 6 0.000000199 0.000000971 -0.000002799 15 6 0.000000177 -0.000001002 -0.000001483 16 6 -0.000000022 -0.000000859 -0.000000741 17 6 -0.000000020 0.000001829 -0.000000350 18 6 -0.000000029 -0.000001100 -0.000000999 19 6 0.000000046 -0.000000611 -0.000001110 20 6 0.000000035 0.000002127 -0.000000465 21 6 -0.000000275 -0.000001708 0.000002943 22 6 0.000000051 -0.000002622 -0.000001136 23 6 0.000000078 0.000000907 -0.000000944 24 6 0.000000086 -0.000000292 -0.000000419 25 6 -0.000000351 0.000000155 0.000004432 26 6 0.000000082 -0.000001071 -0.000000542 27 6 -0.000000003 0.000001276 -0.000000003 28 6 -0.000000036 -0.000000325 -0.000000117 29 6 0.000000060 0.000002002 0.000000503 30 6 0.000000025 0.000001216 0.000000395 31 6 -0.000000066 0.000002004 0.000000895 32 1 0.000000082 -0.000001338 -0.000002193 33 1 -0.000000095 -0.000001319 0.000001420 34 1 -0.000000088 -0.000002469 0.000000592 35 1 0.000000169 0.000001914 -0.000002279 36 1 0.000000204 0.000001438 -0.000002997 37 1 0.000000246 0.000000666 -0.000003917 38 1 -0.000000095 0.000001492 0.000001550 39 1 0.000000049 0.000002778 0.000000089 40 1 0.000000070 -0.000001563 -0.000001405 41 1 0.000000088 0.000003295 -0.000000350 42 1 -0.000000195 -0.000002999 0.000002384 43 1 0.000000036 -0.000003564 -0.000001146 44 1 -0.000000293 0.000000953 0.000005153 45 1 0.000000015 -0.000002259 -0.000000993 46 1 0.000000012 0.000001832 0.000000111 47 1 -0.000000011 -0.000000926 -0.000000184 48 1 -0.000000014 0.000003191 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 0.00D+00 DEPred=-7.52D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-9.06442518D-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: 0.94218 0.05782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 0.00000 -0.00000 -0.00000 3.12280 D112 -0.01179 -0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.457581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571580 2.611213 2 9 0 -3.549522 -0.897127 1.751077 3 9 0 -6.947293 -0.978520 -1.464774 4 8 0 -0.786409 0.288437 -1.238366 5 7 0 -2.180520 2.002256 0.773486 6 7 0 1.563255 -1.046937 0.241366 7 7 0 -1.974240 2.736711 -0.338703 8 7 0 -3.798866 3.473454 0.762268 9 7 0 8.678223 0.816132 -1.719457 10 6 0 -1.504053 -0.188474 -0.127710 11 6 0 -0.870762 -1.550159 0.279579 12 6 0 -1.369832 0.828201 1.031396 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778387 -2.495465 -0.920798 15 6 0 0.492170 -1.365276 0.895441 16 6 0 -3.933657 -0.749684 0.462335 17 6 0 -3.426575 -0.254422 -1.801822 18 6 0 2.659911 -0.941226 1.072560 19 6 0 -5.271456 -0.949375 0.170837 20 6 0 -4.760807 -0.446786 -2.148057 21 6 0 -3.278472 2.444673 1.407132 22 6 0 2.403259 -1.186819 2.393778 23 6 0 -5.659418 -0.790776 -1.151147 24 6 0 3.963369 -0.574836 0.487432 25 6 0 -2.968128 3.607884 -0.299677 26 6 0 5.148916 -0.668141 1.227465 27 6 0 4.018638 -0.123125 -0.836926 28 6 0 6.363539 -0.309327 0.665081 29 6 0 5.229486 0.236625 -1.409428 30 6 0 6.405820 0.145867 -0.657928 31 6 0 7.664669 0.517233 -1.246616 32 1 0 -1.528611 -1.982815 1.041201 33 1 0 -0.322140 1.130789 1.103926 34 1 0 -1.694219 0.405377 1.982310 35 1 0 -0.109019 -2.071964 -1.670130 36 1 0 -1.764322 -2.646631 -1.366330 37 1 0 -0.385596 -3.463923 -0.603908 38 1 0 -1.010271 1.228972 -1.350746 39 1 0 -2.700460 0.008094 -2.562259 40 1 0 -5.980414 -1.215602 0.944461 41 1 0 -5.107677 -0.334443 -3.168011 42 1 0 -3.645433 1.993845 2.318749 43 1 0 3.080921 -1.154956 3.233783 44 1 0 -3.090140 4.364761 -1.060817 45 1 0 5.128713 -1.036414 2.247646 46 1 0 3.098642 -0.057561 -1.406034 47 1 0 7.280441 -0.384461 1.238734 48 1 0 5.271319 0.588728 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541216 4.239943 6.293880 0.000000 5 N 4.970449 3.352055 6.051194 2.988021 0.000000 6 N 2.561594 5.333119 8.680151 3.081193 4.857631 7 N 5.886850 4.478110 6.308901 2.866075 1.348681 8 N 7.036566 4.487972 5.890023 4.818897 2.187143 9 N 9.348777 12.825662 15.730301 9.491532 11.204194 10 C 3.804042 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567243 2.871540 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168067 6.375926 2.801967 5.006602 15 C 1.746457 4.157710 7.814461 2.987082 4.300978 16 C 5.213297 1.352832 3.584427 3.724949 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246550 9.936691 4.327767 5.673033 19 C 6.521845 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603379 21 C 5.810724 3.370370 5.781552 4.225919 1.342661 22 C 1.716613 5.994380 10.117541 5.053992 5.814342 23 C 7.468289 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625234 11.091285 5.126793 6.668628 25 C 7.005986 4.983848 6.182742 4.081637 2.085677 26 C 4.704224 8.717191 12.396078 6.497957 7.813945 27 C 4.970672 8.035788 11.017148 4.839320 6.748351 28 C 6.078994 9.989678 13.496753 7.423085 8.851899 29 C 6.288891 9.399211 12.237384 6.018550 7.924062 30 C 6.759238 10.295629 13.424637 7.217021 8.900582 31 C 8.193567 11.693787 14.689939 8.454179 10.159422 32 H 2.793053 2.401401 6.053977 3.302404 4.046906 33 H 3.272990 3.866166 7.412155 2.532080 2.078995 34 H 3.201764 2.278626 6.433688 3.348215 2.061011 35 H 4.394178 4.992190 6.928188 2.493345 5.182822 36 H 4.823986 3.995739 5.445684 3.096338 5.134607 37 H 3.898091 4.705828 7.069242 3.826668 5.915917 38 H 5.159407 4.537554 6.335160 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344115 3.920996 40 H 6.937538 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773349 5.437260 42 H 5.662987 2.947740 5.835433 4.871909 2.129291 43 H 2.453563 6.799093 11.075768 6.086028 6.610886 44 H 7.964202 5.983748 6.602383 4.685629 3.126261 45 H 4.431680 8.693546 12.633896 6.992580 8.051804 46 H 4.896167 7.407449 10.088232 3.904030 6.071466 47 H 6.783163 10.854189 14.494491 8.465394 9.768452 48 H 7.114331 9.875747 12.356790 6.181904 8.235067 6 7 8 9 10 6 N 0.000000 7 N 5.212135 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911924 12.996079 0.000000 10 C 3.206486 2.970237 4.412249 10.354788 0.000000 11 C 2.485787 4.469586 5.834678 10.038855 1.555997 12 C 3.569774 2.425880 3.601389 10.417809 1.547634 13 C 4.644312 3.297046 4.152885 11.783487 1.531777 14 C 2.988669 5.398571 6.898115 10.051467 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509377 4.078716 4.235920 12.894631 2.562437 17 C 5.449871 3.632750 4.539848 12.152325 2.550115 18 C 1.380113 6.082289 7.829526 6.863216 4.398395 19 C 6.835772 4.971770 4.698907 14.187451 3.855052 20 C 6.786994 4.601453 4.976304 13.505043 3.841220 21 C 6.082160 2.198692 1.321003 12.465563 3.526722 22 C 2.314747 6.482518 7.927567 7.765673 4.756226 23 C 7.360144 5.165633 5.030553 14.438597 4.321718 24 C 2.458449 6.848653 8.758794 5.388414 5.515467 25 C 6.518705 1.322225 1.354964 12.060147 4.072521 26 C 3.738026 8.048929 9.870766 4.831503 6.806510 27 C 2.836379 6.658941 8.752496 4.834542 5.568427 28 C 4.875072 8.933337 10.844047 3.508624 7.908358 29 C 4.220652 7.700036 9.833843 3.510803 6.867609 30 C 5.067736 8.777231 10.827069 2.596134 7.934671 31 C 6.472092 9.932722 12.007810 1.157675 9.263662 32 H 3.327948 4.937271 5.916311 10.937769 2.141638 33 H 3.006861 2.718382 4.206237 9.438063 2.157382 34 H 3.968783 3.301610 3.915499 11.020860 2.200229 35 H 2.738795 5.326829 7.091064 9.249819 2.805836 36 H 4.026969 5.484566 6.791593 11.007369 2.764861 37 H 3.217815 6.406402 7.851372 10.085442 3.493748 38 H 3.786505 2.055906 4.156777 9.704293 1.936180 39 H 5.210822 3.594016 4.926225 11.438430 2.719753 40 H 7.578241 5.772063 5.174899 15.036623 4.716179 41 H 7.525479 5.220670 5.626735 13.909463 4.717079 42 H 6.379052 3.225955 2.153002 13.021775 3.915762 43 H 3.357013 7.311798 8.652285 7.729784 5.766777 44 H 7.255084 2.101720 2.149503 12.309384 4.911040 45 H 4.091180 8.448527 10.111722 5.636386 7.096119 46 H 2.459716 5.889082 8.046441 5.656262 4.778708 47 H 5.841218 9.893389 11.741447 3.485127 8.892295 48 H 4.856239 7.842352 10.040241 3.488462 7.199234 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862193 4.489374 17 C 3.541658 3.664613 1.395375 3.579298 4.885262 18 C 3.669506 4.401295 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716280 4.820086 2.436296 4.643589 6.140055 21 C 4.798659 2.529243 3.432122 6.006217 5.384727 22 C 3.914215 4.489165 6.154689 4.777221 2.434979 23 C 5.055181 5.077906 2.789944 5.175276 6.508503 24 C 4.935917 5.541429 7.011359 5.306239 3.583362 25 C 5.598204 3.471736 4.012750 6.513956 6.175297 26 C 6.157351 6.691155 8.309988 6.564073 4.720330 27 C 5.214331 5.781977 7.010288 5.352241 4.120681 28 C 7.350061 7.825163 9.412482 7.635530 5.970014 29 C 6.577110 7.061061 8.283003 6.617976 5.506420 30 C 7.530211 7.986248 9.400736 7.658888 6.298234 31 C 8.913864 9.322459 10.708514 8.970379 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898680 4.204958 3.016089 35 H 2.157289 4.159189 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442234 2.695897 3.756335 3.746038 39 H 3.721826 3.918865 2.131424 3.557607 4.902522 40 H 5.163578 5.044022 3.425809 5.672594 6.474500 41 H 5.596006 5.740927 3.423491 5.335047 6.995180 42 H 4.941354 2.862580 3.749760 6.234462 5.516272 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458218 4.454669 4.800693 7.240615 7.035141 45 H 6.334897 6.869289 8.579236 6.860152 4.840882 46 H 4.563476 5.166517 6.154550 4.605451 3.714915 47 H 8.289810 8.737320 10.402405 8.606080 6.867348 48 H 7.047258 7.494774 8.532622 6.957094 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766024 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394971 4.195764 6.844023 4.125528 4.816350 22 C 6.639132 7.242885 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899001 7.743036 1.474997 9.247838 9.114463 25 C 4.527837 4.169415 7.365614 5.127896 4.803182 26 C 9.115108 9.104217 2.508727 10.477581 10.471186 27 C 8.082058 7.508626 2.482250 9.381052 8.882707 28 C 10.308602 10.096284 3.779179 11.663064 11.475353 29 C 9.404227 8.678853 3.761690 10.685206 10.040845 30 C 10.438476 9.906801 4.267105 11.757771 11.281191 31 C 11.791809 11.131909 5.705548 13.095933 12.495374 32 H 2.764045 3.830455 4.316203 3.979249 4.793521 33 H 4.121998 4.472101 3.631371 5.449171 5.724150 34 H 2.942715 4.213793 4.647519 4.232425 5.214410 35 H 4.574242 3.785099 4.058065 5.594651 4.950631 36 H 3.412981 2.945403 5.332020 4.188502 3.798597 37 H 4.592680 4.580769 4.295307 5.549307 5.534436 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325101 4.699119 7.065762 3.989991 5.210864 43 H 7.553111 8.277426 2.212197 8.898658 9.537212 44 H 5.402690 4.690323 8.109740 5.874960 5.208090 45 H 9.241001 9.497507 2.735849 10.605858 10.838471 46 H 7.309108 6.540172 2.667728 8.563901 7.903988 47 H 11.246874 11.131131 4.656919 12.609903 12.508633 48 H 9.742281 8.761506 4.632127 10.968198 10.089481 21 22 23 24 25 21 C 0.000000 22 C 6.814930 0.000000 23 C 4.762545 8.816468 0.000000 24 C 7.899844 2.538231 9.763687 0.000000 25 C 2.088677 7.687372 5.226496 8.133901 0.000000 26 C 8.985697 3.027861 11.067651 1.400670 9.300697 27 C 8.054639 3.765414 9.706146 1.400365 7.938764 28 C 10.055025 4.409331 12.168894 2.421337 10.166382 29 C 9.230051 4.947538 10.940315 2.420662 8.932962 30 C 10.165357 5.206674 12.111587 2.792281 9.999240 31 C 11.424086 6.621080 13.388476 4.230740 11.113289 32 H 4.774785 4.233518 4.826066 5.696569 5.926726 33 H 3.249327 3.803002 6.104449 4.653472 3.886818 34 H 2.645641 4.415170 5.193471 5.933277 4.133565 35 H 6.317831 4.859051 5.719940 4.845699 6.504869 36 H 5.992172 5.799845 4.319985 6.366727 6.458007 37 H 6.879282 4.684981 5.937877 5.333980 7.534752 38 H 3.772077 5.613350 5.072848 5.600867 3.255330 39 H 4.693302 7.213742 3.374146 7.351669 4.260212 40 H 4.572983 8.508074 2.162195 9.974882 5.821320 41 H 5.656979 9.384786 2.140186 9.782838 5.324185 42 H 1.081181 6.834393 4.883691 8.236851 3.149607 43 H 7.532321 1.079745 9.785386 2.942396 8.471186 44 H 3.132568 8.540006 5.760982 8.749210 1.080316 45 H 9.138117 2.733509 11.313527 2.160887 9.675598 46 H 7.405583 4.024593 8.792393 2.144887 7.173926 47 H 10.932658 5.075905 13.164975 3.406416 11.105796 48 H 9.555011 5.889514 11.091885 3.405840 9.031024 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144736 8.076389 7.523521 8.388892 33 H 5.760544 4.917475 6.853089 6.159304 7.024219 34 H 6.967835 6.392507 8.195936 7.711683 8.523428 35 H 6.165440 4.640017 7.103105 5.822128 6.956037 36 H 7.644282 6.331744 8.697802 7.564944 8.663204 37 H 6.465381 5.532857 7.557291 6.772892 7.691348 38 H 6.941310 5.232791 7.797628 6.318446 7.526720 39 H 8.742540 6.938320 9.626659 8.016563 9.304289 40 H 11.146380 10.215082 12.380330 11.546065 12.563441 41 H 11.163747 9.421690 12.094710 10.501222 11.793720 42 H 9.252980 8.554405 10.402824 9.785260 10.644403 43 H 2.922140 4.302866 4.253104 5.302098 5.281335 44 H 9.922116 8.409874 10.686341 9.294042 10.398781 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348091 3.339765 0.000000 34 H 9.900872 2.572271 1.783362 0.000000 35 H 8.204482 3.061781 4.242456 4.689392 0.000000 36 H 9.946368 2.508469 4.738244 4.531343 1.778360 37 H 9.003857 2.491294 4.902255 4.834512 1.775070 38 H 8.704711 4.038027 2.551191 3.500765 3.436632 39 H 10.460690 4.280405 4.511957 4.671559 3.440655 40 H 13.928095 4.518465 6.127564 4.698529 6.484036 41 H 12.944108 5.765788 6.580099 6.222928 5.499928 42 H 11.950340 4.682616 3.642106 2.538436 6.704341 43 H 6.624269 5.171127 4.619713 5.177141 5.921569 44 H 11.423831 6.866482 4.775616 5.185165 7.119675 45 H 4.588547 6.831628 5.976342 6.978650 6.622323 46 H 4.604824 5.577367 4.406112 5.887843 3.796927 47 H 2.671638 8.955063 7.753283 9.039982 8.118699 48 H 2.672689 8.057874 6.640630 8.249647 6.050695 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058458 4.609624 2.411440 0.000000 40 H 5.016277 6.225302 5.995518 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217107 6.996835 4.581955 5.353543 4.200162 43 H 6.845621 5.663563 6.590817 8.268685 9.346255 44 H 7.142181 8.295277 3.774002 4.624578 6.596610 45 H 7.947802 6.665716 7.467765 9.247817 11.186738 46 H 5.509381 4.938282 4.305971 5.913607 9.449611 47 H 9.680471 8.464428 8.834278 10.687377 13.290134 48 H 7.817151 7.195425 6.406391 7.993925 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137069 0.000000 43 H 10.426377 7.483053 0.000000 44 H 5.531115 4.165461 9.326996 0.000000 45 H 11.601973 9.282950 2.275954 10.376327 0.000000 46 H 8.397910 7.972755 4.767860 7.614271 4.292868 47 H 13.148664 11.233766 4.712733 11.635807 2.464322 48 H 10.445787 10.201570 6.321609 9.276757 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891422 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3187843806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000003004 -0.000001694 2 9 0.000000014 -0.000002266 -0.000000930 3 9 0.000000155 0.000001200 -0.000001119 4 8 -0.000000046 0.000001176 0.000000414 5 7 -0.000000102 -0.000001213 0.000002675 6 7 -0.000000042 -0.000000225 -0.000001038 7 7 -0.000000121 0.000000357 0.000003085 8 7 0.000000041 -0.000001229 0.000004089 9 7 -0.000000063 0.000002676 0.000001268 10 6 0.000000146 -0.000000009 -0.000000134 11 6 0.000000135 -0.000000416 -0.000001682 12 6 -0.000000039 -0.000001401 0.000001061 13 6 0.000000157 0.000000352 -0.000000413 14 6 0.000000207 0.000001022 -0.000002787 15 6 0.000000170 -0.000000992 -0.000001536 16 6 -0.000000091 -0.000000908 -0.000000712 17 6 -0.000000056 0.000001796 -0.000000402 18 6 -0.000000047 -0.000001047 -0.000000996 19 6 -0.000000008 -0.000000558 -0.000001160 20 6 0.000000035 0.000002090 -0.000000436 21 6 -0.000000544 -0.000001712 0.000002751 22 6 0.000000031 -0.000002690 -0.000001126 23 6 0.000000083 0.000000918 -0.000000912 24 6 0.000000073 -0.000000318 -0.000000436 25 6 -0.000000572 0.000000158 0.000004402 26 6 0.000000150 -0.000001092 -0.000000544 27 6 0.000000029 0.000001295 -0.000000055 28 6 -0.000000007 -0.000000305 -0.000000286 29 6 0.000000169 0.000002047 0.000000588 30 6 0.000000058 0.000001240 0.000000418 31 6 -0.000000192 0.000001894 0.000000936 32 1 0.000000109 -0.000001346 -0.000002223 33 1 -0.000000071 -0.000001316 0.000001446 34 1 -0.000000104 -0.000002449 0.000000581 35 1 0.000000178 0.000001923 -0.000002302 36 1 0.000000189 0.000001441 -0.000003001 37 1 0.000000256 0.000000661 -0.000003923 38 1 -0.000000098 0.000001539 0.000001535 39 1 0.000000091 0.000002747 0.000000074 40 1 0.000000082 -0.000001533 -0.000001404 41 1 0.000000099 0.000003279 -0.000000347 42 1 -0.000000163 -0.000003024 0.000002359 43 1 0.000000037 -0.000003557 -0.000001141 44 1 -0.000000259 0.000000961 0.000005164 45 1 0.000000009 -0.000002297 -0.000000985 46 1 -0.000000014 0.000001865 0.000000127 47 1 -0.000000042 -0.000000953 -0.000000194 48 1 -0.000000038 0.000003224 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005164 RMS 0.000001477 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 0.000000074 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -5.18D-11 DEPred=-1.46D-12 R= 3.56D+01 Trust test= 3.56D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.23063118D-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= 1.42732972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13408 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21760 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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-0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.047833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571592 2.611219 2 9 0 -3.549527 -0.897083 1.751093 3 9 0 -6.947300 -0.978503 -1.464754 4 8 0 -0.786408 0.288407 -1.238375 5 7 0 -2.180495 2.002259 0.773468 6 7 0 1.563251 -1.046952 0.241369 7 7 0 -1.974203 2.736711 -0.338721 8 7 0 -3.798847 3.473450 0.762221 9 7 0 8.678202 0.816200 -1.719439 10 6 0 -1.504051 -0.188487 -0.127711 11 6 0 -0.870767 -1.550173 0.279587 12 6 0 -1.369816 0.828198 1.031385 13 6 0 -2.977507 -0.400403 -0.488766 14 6 0 -0.778396 -2.495486 -0.920783 15 6 0 0.492167 -1.365290 0.895446 16 6 0 -3.933661 -0.749662 0.462348 17 6 0 -3.426574 -0.254452 -1.801819 18 6 0 2.659907 -0.941237 1.072561 19 6 0 -5.271462 -0.949344 0.170855 20 6 0 -4.760808 -0.446809 -2.148049 21 6 0 -3.278460 2.444672 1.407095 22 6 0 2.403258 -1.186827 2.393781 23 6 0 -5.659423 -0.790768 -1.151132 24 6 0 3.963362 -0.574839 0.487434 25 6 0 -2.968094 3.607880 -0.299713 26 6 0 5.148920 -0.668214 1.227441 27 6 0 4.018618 -0.123046 -0.836896 28 6 0 6.363540 -0.309384 0.665060 29 6 0 5.229462 0.236722 -1.409395 30 6 0 6.405807 0.145896 -0.657919 31 6 0 7.664652 0.517280 -1.246604 32 1 0 -1.528617 -1.982820 1.041212 33 1 0 -0.322121 1.130778 1.103906 34 1 0 -1.694201 0.405387 1.982305 35 1 0 -0.109027 -2.071994 -1.670119 36 1 0 -1.764333 -2.646651 -1.366314 37 1 0 -0.385610 -3.463944 -0.603888 38 1 0 -1.010260 1.228944 -1.350763 39 1 0 -2.700458 0.008041 -2.562262 40 1 0 -5.980423 -1.215546 0.944484 41 1 0 -5.107677 -0.334484 -3.168005 42 1 0 -3.645431 1.993845 2.318708 43 1 0 3.080921 -1.154955 3.233784 44 1 0 -3.090097 4.364754 -1.060857 45 1 0 5.128726 -1.036557 2.247597 46 1 0 3.098613 -0.057429 -1.405984 47 1 0 7.280451 -0.384572 1.238692 48 1 0 5.271284 0.588892 -2.434006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430977 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541221 4.239944 6.293878 0.000000 5 N 4.970453 3.352041 6.051200 2.988022 0.000000 6 N 2.561595 5.333125 8.680150 3.081188 4.857617 7 N 5.886852 4.478105 6.308919 2.866081 1.348681 8 N 7.036573 4.487937 5.889997 4.818887 2.187143 9 N 9.348774 12.825650 15.730294 9.491514 11.204134 10 C 3.804044 2.866354 5.660457 1.405707 2.463548 11 C 2.836564 3.125318 6.347738 2.385728 3.818255 12 C 3.567247 2.871535 6.372065 2.404901 1.449875 13 C 4.983474 2.364501 4.128682 2.416047 2.828648 14 C 3.955739 4.168091 6.375932 2.801962 5.006603 15 C 1.746458 4.157720 7.814462 2.987082 4.300974 16 C 5.213302 1.352832 3.584427 3.724949 3.277721 17 C 6.213511 3.612655 3.610177 2.753659 3.643839 18 C 2.536445 6.246553 9.936689 4.327764 5.673017 19 C 6.521850 2.337722 2.341901 4.861447 4.316154 20 C 7.363717 4.107707 2.351667 4.142935 4.603392 21 C 5.810731 3.370332 5.781525 4.225909 1.342662 22 C 1.716612 5.994384 10.117540 5.053993 5.814333 23 C 7.468290 3.589690 1.338742 4.991843 4.858809 24 C 3.983085 7.625233 11.091282 5.126786 6.668600 25 C 7.005990 4.983829 6.182743 4.081634 2.085677 26 C 4.704225 8.717199 12.396077 6.497960 7.813951 27 C 4.970669 8.035772 11.017140 4.839293 6.748273 28 C 6.078994 9.989683 13.496752 7.423085 8.851891 29 C 6.288887 9.399194 12.237376 6.018523 7.923980 30 C 6.759236 10.295621 13.424631 7.217007 8.900535 31 C 8.193565 11.693777 14.689932 8.454163 10.159368 32 H 2.793054 2.401424 6.053978 3.302403 4.046911 33 H 3.272996 3.866163 7.412157 2.532080 2.078994 34 H 3.201765 2.278622 6.433694 3.348216 2.061011 35 H 4.394176 4.992209 6.928194 2.493339 5.182821 36 H 4.823985 3.995765 5.445692 3.096332 5.134610 37 H 3.898087 4.705856 7.069249 3.826664 5.915919 38 H 5.159411 4.537551 6.335161 0.973319 2.545549 39 H 6.413108 4.488340 4.495938 2.344113 3.921015 40 H 6.937545 2.580948 2.606812 5.831341 4.982265 41 H 8.317331 5.190556 2.588443 4.773346 5.437276 42 H 5.662995 2.947685 5.835390 4.871896 2.129290 43 H 2.453564 6.799096 11.075767 6.086028 6.610873 44 H 7.964206 5.983733 6.602390 4.685627 3.126261 45 H 4.431683 8.693563 12.633896 6.992592 8.051842 46 H 4.896161 7.407423 10.088220 3.903983 6.071351 47 H 6.783165 10.854199 14.494491 8.465399 9.768464 48 H 7.114327 9.875722 12.356779 6.181866 8.234957 6 7 8 9 10 6 N 0.000000 7 N 5.212119 0.000000 8 N 7.032596 2.254814 0.000000 9 N 7.611744 10.911850 12.996014 0.000000 10 C 3.206480 2.970244 4.412239 10.354770 0.000000 11 C 2.485786 4.469591 5.834670 10.038856 1.555997 12 C 3.569761 2.425880 3.601388 10.417766 1.547635 13 C 4.644308 3.297062 4.152867 11.783473 1.531777 14 C 2.988672 5.398577 6.898103 10.051486 2.545148 15 C 1.294750 4.942930 6.468690 8.866098 2.533101 16 C 5.509378 4.078723 4.235891 12.894619 2.562439 17 C 5.449864 3.632780 4.539839 12.152312 2.550115 18 C 1.380113 6.082269 7.829514 6.863215 4.398390 19 C 6.835773 4.971779 4.698874 14.187441 3.855053 20 C 6.786988 4.601482 4.976291 13.505033 3.841220 21 C 6.082148 2.198692 1.321003 12.465509 3.526711 22 C 2.314747 6.482506 7.927564 7.765669 4.756224 23 C 7.360143 5.165653 5.030529 14.438588 4.321719 24 C 2.458450 6.848619 8.758770 5.388413 5.515458 25 C 6.518689 1.322224 1.354964 12.060071 4.072519 26 C 3.738021 8.048929 9.870782 4.831503 6.806511 27 C 2.836386 6.658850 8.752412 4.834541 5.568401 28 C 4.875070 8.933321 10.844049 3.508623 7.908356 29 C 4.220657 7.699940 9.833752 3.510802 6.867584 30 C 5.067736 8.777173 10.827020 2.596134 7.934656 31 C 6.472093 9.932656 12.007753 1.157675 9.263646 32 H 3.327949 4.937280 5.916305 10.937773 2.141639 33 H 3.006843 2.718375 4.206243 9.438012 2.157382 34 H 3.968770 3.301611 3.915501 11.020818 2.200230 35 H 2.738797 5.326832 7.091050 9.249838 2.805835 36 H 4.026971 5.484576 6.791579 11.007387 2.764861 37 H 3.217821 6.406408 7.851361 10.085474 3.493748 38 H 3.786494 2.055912 4.156769 9.704256 1.936180 39 H 5.210812 3.594053 4.926227 11.438417 2.719752 40 H 7.578246 5.772066 5.174860 15.036615 4.716181 41 H 7.525471 5.220703 5.626728 13.909453 4.717078 42 H 6.379040 3.225955 2.153002 13.021729 3.915744 43 H 3.357013 7.311780 8.652280 7.729776 5.766773 44 H 7.255067 2.101719 2.149503 12.309298 4.911040 45 H 4.091171 8.448561 10.111779 5.636387 7.096128 46 H 2.459728 5.888949 8.046314 5.656262 4.778668 47 H 5.841214 9.893394 11.741473 3.485125 8.892298 48 H 4.856247 7.842221 10.040111 3.488462 7.199200 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507001 2.880425 3.858197 2.488044 0.000000 16 C 3.171047 3.063779 1.393137 3.862207 4.489379 17 C 3.541651 3.664619 1.395375 3.579288 4.885256 18 C 3.669506 4.401280 5.874579 4.267440 2.215917 19 C 4.442852 4.372987 2.449218 4.875435 5.823870 20 C 4.716275 4.820091 2.436296 4.643583 6.140051 21 C 4.798650 2.529243 3.432101 6.006205 5.384721 22 C 3.914215 4.489158 6.154686 4.777222 2.434979 23 C 5.055183 5.077909 2.789944 5.175282 6.508503 24 C 4.935917 5.541407 7.011352 5.306245 3.583362 25 C 5.598203 3.471735 4.012750 6.513953 6.175292 26 C 6.157346 6.691158 8.309988 6.564059 4.720326 27 C 5.214337 5.781917 7.010270 5.352276 4.120684 28 C 7.350058 7.825157 9.412479 7.635523 5.970012 29 C 6.577115 7.061000 8.282984 6.618011 5.506423 30 C 7.530212 7.986212 9.400725 7.658901 6.298235 31 C 8.913865 9.322420 10.708501 8.970395 7.718613 32 H 1.095456 2.815518 2.635177 2.162194 2.118056 33 H 2.857973 1.092922 3.454300 4.178199 2.633795 34 H 2.720571 1.090066 2.898683 4.204959 3.016084 35 H 2.157289 4.159186 3.523916 1.090369 2.728184 36 H 2.170188 4.240187 2.699539 1.092437 3.442272 37 H 2.162967 4.697368 4.014532 1.092069 2.724490 38 H 3.225056 2.442234 2.695899 3.756330 3.746036 39 H 3.721814 3.918873 2.131424 3.557586 4.902513 40 H 5.163589 5.044020 3.425809 5.672614 6.474508 41 H 5.595998 5.740933 3.423492 5.335036 6.995173 42 H 4.941340 2.862579 3.749728 6.234443 5.516265 43 H 4.949678 5.347197 7.150613 5.826816 3.494812 44 H 6.458218 4.454668 4.800697 7.240613 7.035136 45 H 6.334886 6.869318 8.579241 6.860117 4.840874 46 H 4.563486 5.166426 6.154522 4.605512 3.714921 47 H 8.289805 8.737328 10.402406 8.606063 6.867345 48 H 7.047268 7.494693 8.532597 6.957145 6.143618 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766017 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104555 2.427061 0.000000 21 C 3.394938 4.195752 6.844013 4.125493 4.816334 22 C 6.639132 7.242881 1.368139 7.993693 8.514675 23 C 2.362893 2.386764 8.612706 1.386834 1.385518 24 C 7.898997 7.743028 1.474997 9.247835 9.114457 25 C 4.527828 4.169428 7.365596 5.127887 4.803194 26 C 9.115112 9.104214 2.508727 10.477584 10.471183 27 C 8.082043 7.508610 2.482249 9.381040 8.882695 28 C 10.308602 10.096279 3.779179 11.663064 11.475348 29 C 9.404211 8.678837 3.761689 10.685193 10.040833 30 C 10.438467 9.906790 4.267104 11.757764 11.281182 31 C 11.791798 11.131897 5.705547 13.095924 12.495365 32 H 2.764055 3.830447 4.316204 3.979257 4.793514 33 H 4.121998 4.472105 3.631354 5.449171 5.724154 34 H 2.942717 4.213798 4.647504 4.232428 5.214417 35 H 4.574254 3.785092 4.058066 5.594664 4.950628 36 H 3.412999 2.945391 5.332021 4.188520 3.798590 37 H 4.592695 4.580758 4.295312 5.549323 5.534429 38 H 3.968440 2.870973 4.904316 5.021763 4.184546 39 H 3.353083 1.083707 6.545730 3.872541 2.150234 40 H 2.153773 3.871437 8.645632 1.082586 3.412064 41 H 3.837988 2.167713 8.870509 3.398950 1.083164 42 H 3.325053 4.699093 7.065755 3.989939 5.210833 43 H 7.553110 8.277421 2.212196 8.898658 9.537207 44 H 5.402685 4.690342 8.109721 5.874956 5.208110 45 H 9.241011 9.497506 2.735847 10.605865 10.838469 46 H 7.309084 6.540150 2.667727 8.563882 7.903972 47 H 11.246879 11.131128 4.656919 12.609907 12.508630 48 H 9.742259 8.761486 4.632127 10.968180 10.089467 21 22 23 24 25 21 C 0.000000 22 C 6.814929 0.000000 23 C 4.762519 8.816467 0.000000 24 C 7.899824 2.538230 9.763684 0.000000 25 C 2.088677 7.687363 5.226497 8.133869 0.000000 26 C 8.985715 3.027865 11.067651 1.400670 9.300704 27 C 8.054565 3.765408 9.706136 1.400365 7.938672 28 C 10.055029 4.409333 12.168892 2.421337 10.166373 29 C 9.229973 4.947532 10.940304 2.420661 8.932862 30 C 10.165317 5.206671 12.111580 2.792280 9.999183 31 C 11.424039 6.621076 13.388468 4.230740 11.113222 32 H 4.774779 4.233519 4.826067 5.696571 5.926728 33 H 3.249335 3.802994 6.104451 4.653444 3.886817 34 H 2.645643 4.415159 5.193477 5.933254 4.133566 35 H 6.317818 4.859051 5.719946 4.845705 6.504863 36 H 5.992158 5.799846 4.319992 6.366732 6.458006 37 H 6.879272 4.684983 5.937882 5.333992 7.534749 38 H 3.772069 5.613346 5.072850 5.600850 3.255327 39 H 4.693299 7.213735 3.374145 7.351659 4.260234 40 H 4.572943 8.508078 2.162195 9.974882 5.821305 41 H 5.656968 9.384780 2.140186 9.782830 5.324204 42 H 1.081181 6.834395 4.883649 8.236835 3.149607 43 H 7.532319 1.079745 9.785384 2.942393 8.471173 44 H 3.132568 8.539995 5.760990 8.749176 1.080316 45 H 9.138172 2.733520 11.313529 2.160886 9.675644 46 H 7.405470 4.024584 8.792379 2.144886 7.173789 47 H 10.932684 5.075909 13.164976 3.406416 11.105811 48 H 9.554900 5.889506 11.091870 3.405840 9.030883 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385762 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407721 2.408948 1.399764 1.398840 0.000000 31 C 3.722258 3.724438 2.455753 2.456698 1.438460 32 H 6.808257 6.144743 8.076387 7.523528 8.388895 33 H 5.760549 4.917398 6.853082 6.159228 7.024175 34 H 6.967836 6.392451 8.195927 7.711626 8.523394 35 H 6.165424 4.640055 7.103097 5.822165 6.956051 36 H 7.644268 6.331776 8.697794 7.564976 8.663217 37 H 6.465361 5.532913 7.557282 6.772947 7.691372 38 H 6.941314 5.232738 7.797623 6.318391 7.526690 39 H 8.742533 6.938303 9.626652 8.016547 9.304277 40 H 11.146385 10.215072 12.380333 11.546053 12.563435 41 H 11.163741 9.421679 12.094704 10.501211 11.793710 42 H 9.253001 8.554339 10.402833 9.785191 10.644370 43 H 2.922148 4.302854 4.253108 5.302085 5.281329 44 H 9.922120 8.409776 10.686328 9.293932 10.398716 45 H 1.084805 3.403078 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406484 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.798000 0.000000 33 H 8.348043 3.339769 0.000000 34 H 9.900833 2.572277 1.783362 0.000000 35 H 8.204498 3.061781 4.242449 4.689391 0.000000 36 H 9.946383 2.508469 4.738242 4.531347 1.778360 37 H 9.003885 2.491294 4.902251 4.834514 1.775070 38 H 8.704678 4.038027 2.551190 3.500766 3.436626 39 H 10.460678 4.280393 4.511963 4.671565 3.440636 40 H 13.928088 4.518478 6.127563 4.698531 6.484053 41 H 12.944098 5.765778 6.580103 6.222935 5.499919 42 H 11.950300 4.682603 3.642117 2.538438 6.704323 43 H 6.624261 5.171129 4.619703 5.177128 5.921570 44 H 11.423755 6.866485 4.775613 5.185166 7.119670 45 H 4.588547 6.831618 5.976379 6.978676 6.622287 46 H 4.604825 5.577379 4.405996 5.887764 3.796998 47 H 2.671636 8.955059 7.753293 9.039987 8.118680 48 H 2.672688 8.057885 6.640531 8.249574 6.050751 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792829 0.000000 39 H 3.058432 4.609602 2.411452 0.000000 40 H 5.016300 6.225326 5.995516 4.955059 0.000000 41 H 4.446365 6.218210 4.747157 2.505784 4.295407 42 H 6.217083 6.996818 4.581945 5.353528 4.200103 43 H 6.845623 5.663567 6.590812 8.268678 9.346257 44 H 7.142182 8.295275 3.774000 4.624607 6.596600 45 H 7.947768 6.665664 7.467787 9.247813 11.186748 46 H 5.509436 4.938372 4.305884 5.913584 9.449594 47 H 9.680453 8.464404 8.834285 10.687372 13.290141 48 H 7.817200 7.195504 6.406316 7.993904 11.885753 41 42 43 44 45 41 H 0.000000 42 H 6.137043 0.000000 43 H 10.426371 7.483055 0.000000 44 H 5.531143 4.165461 9.326981 0.000000 45 H 11.601966 9.283008 2.275981 10.376371 0.000000 46 H 8.397897 7.972652 4.767843 7.614128 4.292867 47 H 13.148658 11.233797 4.712742 11.635819 2.464324 48 H 10.445775 10.201471 6.321594 9.276603 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619910 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3201674524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 0.000005 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 768. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000002924 -0.000001879 2 9 0.000000083 -0.000002414 -0.000001098 3 9 -0.000000114 0.000001117 -0.000001224 4 8 0.000000056 0.000001647 0.000000281 5 7 -0.000000819 -0.000001394 0.000001754 6 7 0.000000288 0.000000025 -0.000000902 7 7 -0.000000065 -0.000000040 0.000003549 8 7 -0.000000663 -0.000001067 0.000003965 9 7 -0.000000081 0.000002333 0.000001198 10 6 -0.000000189 0.000000125 0.000000188 11 6 0.000000014 -0.000000398 -0.000001733 12 6 0.000000050 -0.000001128 0.000001161 13 6 -0.000000317 0.000000257 -0.000000646 14 6 0.000000082 0.000000759 -0.000002860 15 6 0.000000162 -0.000001249 -0.000001115 16 6 0.000000315 -0.000000678 -0.000000844 17 6 0.000000240 0.000001824 -0.000000131 18 6 -0.000000016 -0.000001063 -0.000000853 19 6 0.000000050 -0.000000681 -0.000001068 20 6 0.000000087 0.000002190 -0.000000625 21 6 0.000000782 -0.000002034 0.000003145 22 6 0.000000241 -0.000002715 -0.000001323 23 6 0.000000221 0.000000934 -0.000000735 24 6 -0.000000035 -0.000000263 -0.000000446 25 6 -0.000000105 0.000000056 0.000004426 26 6 0.000000099 -0.000000992 -0.000000599 27 6 -0.000000002 0.000001347 -0.000000167 28 6 -0.000000324 -0.000000500 0.000000302 29 6 -0.000000232 0.000001849 0.000000580 30 6 0.000000069 0.000001134 0.000000097 31 6 0.000000118 0.000002506 0.000000889 32 1 0.000000121 -0.000001250 -0.000002122 33 1 -0.000000153 -0.000001331 0.000001453 34 1 -0.000000093 -0.000002468 0.000000503 35 1 0.000000221 0.000001958 -0.000002299 36 1 0.000000278 0.000001439 -0.000002963 37 1 0.000000242 0.000000657 -0.000003930 38 1 -0.000000077 0.000001479 0.000001560 39 1 0.000000014 0.000002827 0.000000166 40 1 0.000000082 -0.000001600 -0.000001323 41 1 0.000000046 0.000003315 -0.000000448 42 1 -0.000000372 -0.000002844 0.000002326 43 1 0.000000041 -0.000003597 -0.000001232 44 1 -0.000000425 0.000001054 0.000005112 45 1 0.000000058 -0.000002275 -0.000000910 46 1 0.000000149 0.000001820 0.000000101 47 1 0.000000090 -0.000000956 -0.000000066 48 1 -0.000000043 0.000003203 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005112 RMS 0.000001485 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 0.000000120 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= 5.87D-11 DEPred=-4.05D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.00675502D-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: 0.36835 0.63165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.838102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571604 2.611211 2 9 0 -3.549520 -0.897101 1.751087 3 9 0 -6.947302 -0.978504 -1.464752 4 8 0 -0.786411 0.288414 -1.238378 5 7 0 -2.180498 2.002256 0.773471 6 7 0 1.563250 -1.046947 0.241366 7 7 0 -1.974212 2.736707 -0.338720 8 7 0 -3.798839 3.473460 0.762244 9 7 0 8.678206 0.816188 -1.719438 10 6 0 -1.504051 -0.188486 -0.127715 11 6 0 -0.870767 -1.550172 0.279578 12 6 0 -1.369818 0.828196 1.031384 13 6 0 -2.977508 -0.400402 -0.488769 14 6 0 -0.778395 -2.495482 -0.920795 15 6 0 0.492167 -1.365291 0.895440 16 6 0 -3.933658 -0.749670 0.462345 17 6 0 -3.426579 -0.254440 -1.801820 18 6 0 2.659907 -0.941238 1.072560 19 6 0 -5.271460 -0.949354 0.170853 20 6 0 -4.760814 -0.446797 -2.148048 21 6 0 -3.278451 2.444679 1.407112 22 6 0 2.403256 -1.186838 2.393777 23 6 0 -5.659424 -0.790768 -1.151132 24 6 0 3.963362 -0.574838 0.487434 25 6 0 -2.968097 3.607884 -0.299699 26 6 0 5.148913 -0.668170 1.227457 27 6 0 4.018625 -0.123088 -0.836911 28 6 0 6.363534 -0.309342 0.665077 29 6 0 5.229470 0.236676 -1.409409 30 6 0 6.405808 0.145893 -0.657918 31 6 0 7.664655 0.517274 -1.246602 32 1 0 -1.528617 -1.982822 1.041202 33 1 0 -0.322123 1.130777 1.103906 34 1 0 -1.694203 0.405381 1.982302 35 1 0 -0.109024 -2.071987 -1.670128 36 1 0 -1.764331 -2.646645 -1.366327 37 1 0 -0.385610 -3.463941 -0.603901 38 1 0 -1.010264 1.228950 -1.350762 39 1 0 -2.700465 0.008061 -2.562262 40 1 0 -5.980418 -1.215564 0.944482 41 1 0 -5.107686 -0.334464 -3.168002 42 1 0 -3.645416 1.993854 2.318729 43 1 0 3.080918 -1.154975 3.233781 44 1 0 -3.090103 4.364759 -1.060841 45 1 0 5.128715 -1.036474 2.247627 46 1 0 3.098625 -0.057504 -1.406011 47 1 0 7.280440 -0.384496 1.238722 48 1 0 5.271298 0.588811 -2.434032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541224 4.239943 6.293879 0.000000 5 N 4.970457 3.352048 6.051198 2.988021 0.000000 6 N 2.561594 5.333117 8.680151 3.081191 4.857615 7 N 5.886858 4.478108 6.308911 2.866077 1.348681 8 N 7.036574 4.487958 5.890018 4.818893 2.187143 9 N 9.348775 12.825647 15.730299 9.491519 11.204143 10 C 3.804046 2.866353 5.660457 1.405707 2.463547 11 C 2.836563 3.125310 6.347737 2.385729 3.818254 12 C 3.567250 2.871537 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828646 14 C 3.955737 4.168082 6.375933 2.801963 5.006602 15 C 1.746457 4.157712 7.814461 2.987085 4.300974 16 C 5.213297 1.352832 3.584427 3.724949 3.277722 17 C 6.213514 3.612655 3.610177 2.753660 3.643832 18 C 2.536445 6.246546 9.936689 4.327768 5.673017 19 C 6.521844 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603386 21 C 5.810731 3.370354 5.781544 4.225915 1.342661 22 C 1.716613 5.994376 10.117539 5.053997 5.814337 23 C 7.468287 3.589690 1.338742 4.991844 4.858807 24 C 3.983086 7.625226 11.091283 5.126790 6.668601 25 C 7.005994 4.983840 6.182748 4.081636 2.085677 26 C 4.704225 8.717187 12.396077 6.497958 7.813933 27 C 4.970671 8.035774 11.017145 4.839306 6.748299 28 C 6.078994 9.989672 13.496752 7.423083 8.851877 29 C 6.288889 9.399195 12.237382 6.018534 7.924006 30 C 6.759238 10.295616 13.424634 7.217012 8.900540 31 C 8.193566 11.693773 14.689936 8.454168 10.159375 32 H 2.793052 2.401412 6.053975 3.302403 4.046909 33 H 3.273001 3.866164 7.412156 2.532080 2.078995 34 H 3.201768 2.278623 6.433690 3.348215 2.061011 35 H 4.394174 4.992202 6.928198 2.493342 5.182821 36 H 4.823983 3.995758 5.445693 3.096332 5.134609 37 H 3.898084 4.705844 7.069248 3.826666 5.915918 38 H 5.159415 4.537552 6.335161 0.973319 2.545548 39 H 6.413113 4.488340 4.495939 2.344114 3.921006 40 H 6.937536 2.580948 2.606813 5.831341 4.982269 41 H 8.317333 5.190557 2.588443 4.773348 5.437269 42 H 5.662993 2.947717 5.835417 4.871904 2.129291 43 H 2.453564 6.799088 11.075765 6.086034 6.610880 44 H 7.964210 5.983743 6.602393 4.685628 3.126261 45 H 4.431682 8.693546 12.633895 6.992586 8.051808 46 H 4.896164 7.407431 10.088228 3.904006 6.071399 47 H 6.783164 10.854184 14.494490 8.465394 9.768438 48 H 7.114329 9.875728 12.356786 6.181882 8.234997 6 7 8 9 10 6 N 0.000000 7 N 5.212119 0.000000 8 N 7.032595 2.254814 0.000000 9 N 7.611743 10.911865 12.996019 0.000000 10 C 3.206481 2.970240 4.412246 10.354773 0.000000 11 C 2.485787 4.469588 5.834676 10.038855 1.555997 12 C 3.569759 2.425880 3.601389 10.417771 1.547634 13 C 4.644309 3.297055 4.152881 11.783476 1.531777 14 C 2.988674 5.398573 6.898113 10.051483 2.545149 15 C 1.294749 4.942931 6.468692 8.866098 2.533102 16 C 5.509375 4.078720 4.235910 12.894620 2.562438 17 C 5.449869 3.632766 4.539850 12.152319 2.550115 18 C 1.380113 6.082273 7.829511 6.863216 4.398391 19 C 6.835771 4.971775 4.698897 14.187443 3.855053 20 C 6.786992 4.601469 4.976305 13.505040 3.841220 21 C 6.082145 2.198692 1.321003 12.465511 3.526718 22 C 2.314747 6.482513 7.927563 7.765672 4.756226 23 C 7.360143 5.165644 5.030549 14.438592 4.321718 24 C 2.458449 6.848624 8.758767 5.388413 5.515459 25 C 6.518689 1.322225 1.354964 12.060083 4.072521 26 C 3.738024 8.048914 9.870754 4.831503 6.806506 27 C 2.836382 6.658884 8.752439 4.834542 5.568410 28 C 4.875071 8.933311 10.844024 3.508623 7.908352 29 C 4.220654 7.699972 9.833779 3.510802 6.867592 30 C 5.067736 8.777184 10.827021 2.596134 7.934659 31 C 6.472092 9.932668 12.007755 1.157675 9.263648 32 H 3.327949 4.937276 5.916311 10.937771 2.141638 33 H 3.006841 2.718378 4.206239 9.438018 2.157382 34 H 3.968768 3.301610 3.915500 11.020822 2.200229 35 H 2.738799 5.326830 7.091061 9.249833 2.805836 36 H 4.026973 5.484570 6.791592 11.007383 2.764860 37 H 3.217824 6.406405 7.851370 10.085469 3.493748 38 H 3.786496 2.055908 4.156773 9.704265 1.936180 39 H 5.210819 3.594036 4.926231 11.438426 2.719752 40 H 7.578241 5.772065 5.174886 15.036614 4.716180 41 H 7.525477 5.220688 5.626740 13.909463 4.717079 42 H 6.379037 3.225955 2.153002 13.021727 3.915755 43 H 3.357013 7.311792 8.652281 7.729780 5.766777 44 H 7.255068 2.101720 2.149503 12.309314 4.911041 45 H 4.091177 8.448530 10.111730 5.636387 7.096120 46 H 2.459720 5.889008 8.046368 5.656262 4.778685 47 H 5.841217 9.893372 11.741433 3.485126 8.892292 48 H 4.856241 7.842271 10.040158 3.488462 7.199212 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899694 3.067915 0.000000 15 C 1.507002 2.880425 3.858197 2.488045 0.000000 16 C 3.171042 3.063779 1.393136 3.862204 4.489375 17 C 3.541654 3.664616 1.395375 3.579295 4.885260 18 C 3.669506 4.401280 5.874580 4.267441 2.215917 19 C 4.442849 4.372986 2.449217 4.875432 5.823867 20 C 4.716277 4.820089 2.436296 4.643589 6.140053 21 C 4.798656 2.529243 3.432115 6.006214 5.384722 22 C 3.914214 4.489160 6.154688 4.777221 2.434979 23 C 5.055182 5.077908 2.789944 5.175283 6.508502 24 C 4.935918 5.541407 7.011353 5.306245 3.583362 25 C 5.598205 3.471736 4.012753 6.513956 6.175293 26 C 6.157349 6.691144 8.309985 6.564072 4.720329 27 C 5.214333 5.781936 7.010277 5.352260 4.120682 28 C 7.350060 7.825146 9.412477 7.635532 5.970013 29 C 6.577112 7.061018 8.282991 6.617997 5.506421 30 C 7.530211 7.986216 9.400727 7.658900 6.298235 31 C 8.913865 9.322424 10.708504 8.970392 7.718613 32 H 1.095456 2.815517 2.635176 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178199 2.633796 34 H 2.720570 1.090066 2.898681 4.204959 3.016083 35 H 2.157289 4.159186 3.523919 1.090369 2.728184 36 H 2.170188 4.240186 2.699540 1.092437 3.442273 37 H 2.162967 4.697368 4.014532 1.092069 2.724490 38 H 3.225056 2.442233 2.695898 3.756332 3.746039 39 H 3.721819 3.918869 2.131424 3.557597 4.902519 40 H 5.163583 5.044020 3.425809 5.672608 6.474502 41 H 5.596002 5.740931 3.423492 5.335044 6.995178 42 H 4.941349 2.862580 3.749748 6.234457 5.516266 43 H 4.949678 5.347202 7.150615 5.826814 3.494812 44 H 6.458219 4.454669 4.800698 7.240616 7.035138 45 H 6.334894 6.869291 8.579237 6.860142 4.840879 46 H 4.563479 5.166463 6.154535 4.605481 3.714917 47 H 8.289808 8.737309 10.402402 8.606079 6.867347 48 H 7.047261 7.494721 8.532608 6.957122 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766022 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394959 4.195763 6.844008 4.125515 4.816347 22 C 6.639129 7.242885 1.368139 7.993689 8.514678 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898995 7.743033 1.474997 9.247833 9.114461 25 C 4.527836 4.169426 7.365598 5.127896 4.803193 26 C 9.115105 9.104216 2.508727 10.477579 10.471186 27 C 8.082047 7.508619 2.482249 9.381044 8.882703 28 C 10.308597 10.096282 3.779179 11.663060 11.475351 29 C 9.404215 8.678846 3.761690 10.685197 10.040841 30 C 10.438467 9.906797 4.267105 11.757764 11.281189 31 C 11.791798 11.131903 5.705548 13.095925 12.495371 32 H 2.764049 3.830449 4.316203 3.979251 4.793515 33 H 4.121997 4.472104 3.631354 5.449171 5.724152 34 H 2.942715 4.213795 4.647503 4.232425 5.214413 35 H 4.574252 3.785101 4.058067 5.594663 4.950636 36 H 3.412995 2.945398 5.332022 4.188517 3.798595 37 H 4.592690 4.580764 4.295314 5.549318 5.534434 38 H 3.968441 2.870971 4.904320 5.021764 4.184545 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412064 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325082 4.699111 7.065748 3.989971 5.210854 43 H 7.553107 8.277425 2.212197 8.898654 9.537210 44 H 5.402691 4.690337 8.109724 5.874963 5.208106 45 H 9.241001 9.497507 2.735848 10.605858 10.838471 46 H 7.309094 6.540163 2.667728 8.563891 7.903983 47 H 11.246871 11.131130 4.656919 12.609901 12.508632 48 H 9.742266 8.761497 4.632127 10.968187 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762537 8.816466 0.000000 24 C 7.899819 2.538231 9.763685 0.000000 25 C 2.088677 7.687367 5.226502 8.133872 0.000000 26 C 8.985687 3.027863 11.067650 1.400670 9.300683 27 C 8.054588 3.765412 9.706141 1.400365 7.938705 28 C 10.055005 4.409332 12.168892 2.421337 10.166356 29 C 9.229994 4.947535 10.940310 2.420661 8.932894 30 C 10.165316 5.206673 12.111583 2.792280 9.999190 31 C 11.424038 6.621078 13.388472 4.230740 11.113231 32 H 4.774785 4.233518 4.826064 5.696570 5.926729 33 H 3.249330 3.802999 6.104450 4.653445 3.886817 34 H 2.645642 4.415161 5.193473 5.933254 4.133566 35 H 6.317827 4.859050 5.719949 4.845705 6.504868 36 H 5.992170 5.799845 4.319994 6.366732 6.458009 37 H 6.879280 4.684981 5.937882 5.333993 7.534752 38 H 3.772073 5.613352 5.072850 5.600855 3.255329 39 H 4.693304 7.213742 3.374146 7.351667 4.260228 40 H 4.572967 8.508071 2.162195 9.974877 5.821316 41 H 5.656978 9.384784 2.140186 9.782837 5.324200 42 H 1.081181 6.834389 4.883676 8.236827 3.149607 43 H 7.532318 1.079745 9.785382 2.942395 8.471181 44 H 3.132568 8.540001 5.760992 8.749180 1.080316 45 H 9.138125 2.733513 11.313527 2.160887 9.675603 46 H 7.405517 4.024590 8.792387 2.144887 7.173849 47 H 10.932646 5.075906 13.164974 3.406416 11.105780 48 H 9.554938 5.889511 11.091879 3.405840 9.030936 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144739 8.076389 7.523524 8.388894 33 H 5.760531 4.917423 6.853068 6.159250 7.024179 34 H 6.967822 6.392468 8.195916 7.711642 8.523396 35 H 6.165437 4.640038 7.103106 5.822150 6.956048 36 H 7.644280 6.331761 8.697803 7.564962 8.663215 37 H 6.465381 5.532890 7.557298 6.772927 7.691371 38 H 6.941307 5.232760 7.797618 6.318412 7.526697 39 H 8.742539 6.938314 9.626658 8.016558 9.304286 40 H 11.146377 10.215074 12.380326 11.546056 12.563433 41 H 11.163747 9.421689 12.094710 10.501221 11.793719 42 H 9.252971 8.554358 10.402806 9.785208 10.644365 43 H 2.922143 4.302862 4.253106 5.302093 5.281333 44 H 9.922100 8.409812 10.686313 9.293970 10.398727 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348048 3.339769 0.000000 34 H 9.900836 2.572275 1.783362 0.000000 35 H 8.204495 3.061781 4.242449 4.689391 0.000000 36 H 9.946381 2.508470 4.738241 4.531346 1.778360 37 H 9.003882 2.491294 4.902251 4.834513 1.775070 38 H 8.704685 4.038027 2.551190 3.500765 3.436628 39 H 10.460686 4.280397 4.511960 4.671562 3.440649 40 H 13.928086 4.518470 6.127563 4.698529 6.484050 41 H 12.944107 5.765780 6.580102 6.222931 5.499930 42 H 11.950296 4.682613 3.642111 2.538437 6.704335 43 H 6.624266 5.171127 4.619710 5.177132 5.921568 44 H 11.423768 6.866485 4.775614 5.185166 7.119675 45 H 4.588547 6.831625 5.976346 6.978649 6.622311 46 H 4.604824 5.577371 4.406043 5.887795 3.796962 47 H 2.671637 8.955062 7.753270 9.039968 8.118695 48 H 2.672688 8.057878 6.640565 8.249598 6.050725 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792830 0.000000 39 H 3.058443 4.609613 2.411448 0.000000 40 H 5.016296 6.225317 5.995517 4.955059 0.000000 41 H 4.446373 6.218219 4.747156 2.505785 4.295408 42 H 6.217102 6.996830 4.581950 5.353539 4.200138 43 H 6.845621 5.663563 6.590820 8.268686 9.346249 44 H 7.142184 8.295278 3.774001 4.624597 6.596609 45 H 7.947792 6.665702 7.467771 9.247818 11.186737 46 H 5.509407 4.938329 4.305925 5.913600 9.449600 47 H 9.680469 8.464429 8.834274 10.687377 13.290131 48 H 7.817176 7.195470 6.406347 7.993918 11.885758 41 42 43 44 45 41 H 0.000000 42 H 6.137061 0.000000 43 H 10.426376 7.483049 0.000000 44 H 5.531136 4.165461 9.326991 0.000000 45 H 11.601972 9.282958 2.275964 10.376332 0.000000 46 H 8.397908 7.972694 4.767854 7.614192 4.292868 47 H 13.148664 11.233756 4.712736 11.635789 2.464322 48 H 10.445786 10.201504 6.321603 9.276663 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619909 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3196255822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2251 2197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 -0.000002987 -0.000001758 2 9 0.000000027 -0.000002366 -0.000001035 3 9 0.000000035 0.000001148 -0.000001174 4 8 0.000000010 0.000001445 0.000000378 5 7 -0.000000246 -0.000001192 0.000002179 6 7 0.000000131 -0.000000164 -0.000000982 7 7 -0.000000244 0.000000144 0.000003481 8 7 -0.000000438 -0.000001026 0.000003959 9 7 -0.000000043 0.000002557 0.000001233 10 6 -0.000000026 0.000000037 -0.000000046 11 6 0.000000060 -0.000000418 -0.000001681 12 6 0.000000002 -0.000001207 0.000001156 13 6 -0.000000070 0.000000295 -0.000000512 14 6 0.000000147 0.000000940 -0.000002799 15 6 0.000000108 -0.000001067 -0.000001376 16 6 0.000000134 -0.000000792 -0.000000811 17 6 0.000000105 0.000001825 -0.000000183 18 6 0.000000003 -0.000001065 -0.000000914 19 6 0.000000077 -0.000000640 -0.000001060 20 6 0.000000065 0.000002157 -0.000000525 21 6 0.000000140 -0.000002011 0.000002944 22 6 0.000000106 -0.000002636 -0.000001275 23 6 0.000000113 0.000000928 -0.000000889 24 6 -0.000000005 -0.000000287 -0.000000458 25 6 -0.000000256 0.000000111 0.000004301 26 6 0.000000036 -0.000001042 -0.000000598 27 6 -0.000000000 0.000001281 0.000000004 28 6 -0.000000091 -0.000000405 0.000000044 29 6 -0.000000151 0.000001968 0.000000504 30 6 -0.000000024 0.000001179 0.000000409 31 6 0.000000121 0.000002126 0.000000810 32 1 0.000000136 -0.000001302 -0.000002204 33 1 -0.000000153 -0.000001353 0.000001451 34 1 -0.000000086 -0.000002449 0.000000540 35 1 0.000000194 0.000001934 -0.000002303 36 1 0.000000236 0.000001441 -0.000002988 37 1 0.000000252 0.000000648 -0.000003924 38 1 -0.000000087 0.000001441 0.000001529 39 1 0.000000042 0.000002793 0.000000104 40 1 0.000000058 -0.000001576 -0.000001378 41 1 0.000000068 0.000003301 -0.000000386 42 1 -0.000000282 -0.000002974 0.000002404 43 1 0.000000034 -0.000003572 -0.000001171 44 1 -0.000000348 0.000000996 0.000005153 45 1 0.000000038 -0.000002295 -0.000000959 46 1 0.000000072 0.000001858 0.000000119 47 1 0.000000031 -0.000000956 -0.000000162 48 1 -0.000000008 0.000003229 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005153 RMS 0.000001476 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 0.000000052 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=-4.84D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.21620784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84530 0.15470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 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2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90034 0.00000 -0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 0.00000 -0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 -0.00000 -0.00000 0.00000 0.00000 2.10428 A73 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0.00000 0.00000 -2.94351 D43 1.25911 0.00000 -0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83204 0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03555 -0.00000 0.00000 -0.00001 -0.00001 -3.03555 D49 0.10957 -0.00000 0.00000 -0.00001 -0.00001 0.10956 D50 1.19039 -0.00000 0.00000 -0.00001 -0.00001 1.19039 D51 -1.94768 -0.00000 0.00000 -0.00001 -0.00001 -1.94768 D52 -0.92828 -0.00000 0.00000 -0.00001 -0.00001 -0.92828 D53 2.21684 -0.00000 0.00000 -0.00001 -0.00001 2.21683 D54 1.10989 0.00000 -0.00000 0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 -0.00000 -0.00000 -0.00000 3.12831 D59 1.03374 -0.00000 -0.00000 -0.00000 -0.00000 1.03374 D60 -3.12370 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000015 0.000004 NO Predicted change in Energy=-5.351942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571582 2.611217 2 9 0 -3.549521 -0.897117 1.751081 3 9 0 -6.947294 -0.978518 -1.464767 4 8 0 -0.786408 0.288429 -1.238367 5 7 0 -2.180514 2.002259 0.773477 6 7 0 1.563254 -1.046939 0.241369 7 7 0 -1.974233 2.736710 -0.338714 8 7 0 -3.798866 3.473450 0.762246 9 7 0 8.678218 0.816150 -1.719452 10 6 0 -1.504052 -0.188477 -0.127710 11 6 0 -0.870764 -1.550161 0.279584 12 6 0 -1.369828 0.828203 1.031392 13 6 0 -2.977506 -0.400398 -0.488770 14 6 0 -0.778390 -2.495472 -0.920788 15 6 0 0.492170 -1.365277 0.895445 16 6 0 -3.933656 -0.749679 0.462339 17 6 0 -3.426574 -0.254429 -1.801820 18 6 0 2.659911 -0.941228 1.072561 19 6 0 -5.271456 -0.949370 0.170842 20 6 0 -4.760807 -0.446792 -2.148054 21 6 0 -3.278471 2.444675 1.407117 22 6 0 2.403261 -1.186820 2.393780 23 6 0 -5.659418 -0.790776 -1.151142 24 6 0 3.963368 -0.574837 0.487433 25 6 0 -2.968123 3.607880 -0.299697 26 6 0 5.148920 -0.668179 1.227453 27 6 0 4.018631 -0.123086 -0.836912 28 6 0 6.363543 -0.309360 0.665070 29 6 0 5.229477 0.236669 -1.409413 30 6 0 6.405817 0.145875 -0.657925 31 6 0 7.664665 0.517246 -1.246613 32 1 0 -1.528612 -1.982812 1.041209 33 1 0 -0.322136 1.130790 1.103918 34 1 0 -1.694214 0.405385 1.982309 35 1 0 -0.109022 -2.071976 -1.670122 36 1 0 -1.764326 -2.646638 -1.366319 37 1 0 -0.385602 -3.463930 -0.603894 38 1 0 -1.010268 1.228963 -1.350753 39 1 0 -2.700460 0.008082 -2.562259 40 1 0 -5.980414 -1.215591 0.944468 41 1 0 -5.107677 -0.334453 -3.168008 42 1 0 -3.645434 1.993849 2.318734 43 1 0 3.080924 -1.154955 3.233784 44 1 0 -3.090134 4.364752 -1.060840 45 1 0 5.128721 -1.036485 2.247622 46 1 0 3.098630 -0.057495 -1.406009 47 1 0 7.280449 -0.384523 1.238712 48 1 0 5.271305 0.588804 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970455 3.352054 6.051195 2.988020 0.000000 6 N 2.561594 5.333118 8.680150 3.081191 4.857627 7 N 5.886855 4.478110 6.308903 2.866075 1.348681 8 N 7.036573 4.487965 5.890009 4.818892 2.187143 9 N 9.348775 12.825657 15.730299 9.491526 11.204178 10 C 3.804044 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567249 2.871540 6.372063 2.404900 1.449875 13 C 4.983475 2.364500 4.128681 2.416048 2.828644 14 C 3.955739 4.168067 6.375926 2.801968 5.006602 15 C 1.746457 4.157710 7.814461 2.987082 4.300978 16 C 5.213299 1.352832 3.584427 3.724949 3.277724 17 C 6.213515 3.612654 3.610177 2.753661 3.643825 18 C 2.536445 6.246550 9.936690 4.327766 5.673031 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363721 4.107707 2.351667 4.142937 4.603380 21 C 5.810731 3.370364 5.781542 4.225916 1.342661 22 C 1.716613 5.994381 10.117542 5.053993 5.814344 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625232 11.091284 5.126790 6.668623 25 C 7.005992 4.983844 6.182737 4.081634 2.085677 26 C 4.704224 8.717194 12.396077 6.497960 7.813958 27 C 4.970670 8.035779 11.017144 4.839309 6.748322 28 C 6.078994 9.989680 13.496753 7.423087 8.851906 29 C 6.288889 9.399202 12.237381 6.018539 7.924033 30 C 6.759237 10.295625 13.424634 7.217017 8.900570 31 C 8.193566 11.693782 14.689936 8.454174 10.159408 32 H 2.793052 2.401401 6.053977 3.302404 4.046906 33 H 3.272997 3.866166 7.412155 2.532079 2.078995 34 H 3.201769 2.278627 6.433690 3.348215 2.061011 35 H 4.394176 4.992190 6.928188 2.493346 5.182823 36 H 4.823984 3.995739 5.445683 3.096339 5.134607 37 H 3.898087 4.705828 7.069241 3.826669 5.915917 38 H 5.159411 4.537554 6.335160 0.973319 2.545548 39 H 6.413115 4.488339 4.495939 2.344115 3.920997 40 H 6.937540 2.580948 2.606813 5.831342 4.982272 41 H 8.317336 5.190556 2.588443 4.773349 5.437261 42 H 5.662994 2.947730 5.835420 4.871906 2.129291 43 H 2.453564 6.799094 11.075769 6.086029 6.610888 44 H 7.964208 5.983745 6.602377 4.685626 3.126261 45 H 4.431681 8.693553 12.633896 6.992587 8.051831 46 H 4.896164 7.407435 10.088227 3.904009 6.071418 47 H 6.783164 10.854193 14.494492 8.465398 9.768469 48 H 7.114329 9.875735 12.356785 6.181888 8.235024 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032607 2.254814 0.000000 9 N 7.611743 10.911906 12.996065 0.000000 10 C 3.206484 2.970237 4.412245 10.354783 0.000000 11 C 2.485787 4.469586 5.834674 10.038856 1.555997 12 C 3.569771 2.425880 3.601389 10.417798 1.547634 13 C 4.644310 3.297048 4.152876 11.783483 1.531777 14 C 2.988671 5.398571 6.898109 10.051475 2.545149 15 C 1.294750 4.942933 6.468695 8.866098 2.533102 16 C 5.509375 4.078717 4.235910 12.894627 2.562437 17 C 5.449869 3.632752 4.539837 12.152321 2.550115 18 C 1.380113 6.082287 7.829527 6.863216 4.398394 19 C 6.835770 4.971772 4.698895 14.187448 3.855052 20 C 6.786992 4.601456 4.976292 13.505040 3.841220 21 C 6.082157 2.198692 1.321003 12.465550 3.526718 22 C 2.314747 6.482520 7.927573 7.765671 4.756227 23 C 7.360143 5.165636 5.030540 14.438594 4.321718 24 C 2.458449 6.848646 8.758791 5.388414 5.515465 25 C 6.518701 1.322224 1.354964 12.060129 4.072518 26 C 3.738023 8.048941 9.870784 4.831503 6.806512 27 C 2.836382 6.658907 8.752465 4.834542 5.568417 28 C 4.875071 8.933343 10.844060 3.508623 7.908360 29 C 4.220654 7.700002 9.833811 3.510803 6.867600 30 C 5.067736 8.777217 10.827058 2.596135 7.934667 31 C 6.472092 9.932706 12.007797 1.157675 9.263658 32 H 3.327948 4.937272 5.916306 10.937770 2.141638 33 H 3.006857 2.718380 4.206240 9.438050 2.157382 34 H 3.968780 3.301610 3.915500 11.020848 2.200230 35 H 2.738796 5.326831 7.091059 9.249826 2.805836 36 H 4.026970 5.484567 6.791585 11.007376 2.764861 37 H 3.217819 6.406403 7.851366 10.085454 3.493748 38 H 3.786501 2.055906 4.156774 9.704283 1.936180 39 H 5.210821 3.594019 4.926216 11.438427 2.719753 40 H 7.578240 5.772064 5.174888 15.036620 4.716179 41 H 7.525477 5.220673 5.626723 13.909461 4.717079 42 H 6.379049 3.225955 2.153002 13.021763 3.915757 43 H 3.357013 7.311799 8.652291 7.729780 5.766777 44 H 7.255079 2.101720 2.149503 12.309365 4.911037 45 H 4.091175 8.448555 10.111759 5.636387 7.096125 46 H 2.459722 5.889027 8.046388 5.656262 4.778691 47 H 5.841216 9.893406 11.741473 3.485127 8.892300 48 H 4.856242 7.842302 10.040190 3.488462 7.199220 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489374 17 C 3.541657 3.664614 1.395375 3.579297 4.885261 18 C 3.669506 4.401293 5.874583 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798656 2.529242 3.432114 6.006213 5.384726 22 C 3.914215 4.489167 6.154690 4.777220 2.434979 23 C 5.055181 5.077907 2.789944 5.175276 6.508503 24 C 4.935917 5.541425 7.011357 5.306241 3.583362 25 C 5.598202 3.471735 4.012746 6.513953 6.175296 26 C 6.157348 6.691163 8.309989 6.564064 4.720328 27 C 5.214334 5.781954 7.010280 5.352257 4.120682 28 C 7.350059 7.825168 9.412482 7.635525 5.970013 29 C 6.577113 7.061039 8.282995 6.617992 5.506422 30 C 7.530211 7.986239 9.400732 7.658893 6.298234 31 C 8.913865 9.322449 10.708510 8.970385 7.718613 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857974 1.092921 3.454299 4.178203 2.633801 34 H 2.720570 1.090066 2.898681 4.204958 3.016089 35 H 2.157289 4.159189 3.523914 1.090369 2.728184 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724490 38 H 3.225057 2.442234 2.695897 3.756335 3.746038 39 H 3.721825 3.918866 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474500 41 H 5.596005 5.740928 3.423492 5.335046 6.995179 42 H 4.941350 2.862580 3.749751 6.234456 5.516271 43 H 4.949678 5.347208 7.150618 5.826814 3.494812 44 H 6.458215 4.454669 4.800689 7.240611 7.035140 45 H 6.334891 6.869310 8.579240 6.860133 4.840877 46 H 4.563482 5.166479 6.154538 4.605482 3.714919 47 H 8.289807 8.737332 10.402407 8.606070 6.867346 48 H 7.047263 7.494742 8.532612 6.957118 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766023 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394963 4.195757 6.844023 4.125518 4.816341 22 C 6.639132 7.242886 1.368139 7.993692 8.514679 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898999 7.743034 1.474997 9.247836 9.114461 25 C 4.527833 4.169410 7.365612 5.127891 4.803176 26 C 9.115110 9.104217 2.508727 10.477582 10.471186 27 C 8.082051 7.508620 2.482249 9.381046 8.882703 28 C 10.308603 10.096284 3.779179 11.663064 11.475352 29 C 9.404220 8.678847 3.761689 10.685200 10.040841 30 C 10.438473 9.906798 4.267105 11.757768 11.281189 31 C 11.791805 11.131905 5.705547 13.095929 12.495372 32 H 2.764045 3.830455 4.316203 3.979249 4.793520 33 H 4.121998 4.472101 3.631370 5.449171 5.724150 34 H 2.942717 4.213794 4.647517 4.232426 5.214412 35 H 4.574242 3.785099 4.058065 5.594651 4.950631 36 H 3.412981 2.945402 5.332020 4.188502 3.798596 37 H 4.592679 4.580768 4.295309 5.549306 5.534435 38 H 3.968442 2.870967 4.904324 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325090 4.699109 7.065763 3.989978 5.210853 43 H 7.553111 8.277426 2.212197 8.898659 9.537212 44 H 5.402686 4.690318 8.109738 5.874955 5.208084 45 H 9.241005 9.497508 2.735848 10.605861 10.838471 46 H 7.309097 6.540163 2.667728 8.563892 7.903982 47 H 11.246877 11.131132 4.656919 12.609905 12.508633 48 H 9.742271 8.761498 4.632127 10.968190 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762535 8.816469 0.000000 24 C 7.899841 2.538231 9.763686 0.000000 25 C 2.088677 7.687375 5.226490 8.133895 0.000000 26 C 8.985714 3.027862 11.067652 1.400670 9.300712 27 C 8.054611 3.765411 9.706141 1.400365 7.938730 28 C 10.055037 4.409332 12.168894 2.421337 10.166392 29 C 9.230022 4.947535 10.940310 2.420661 8.932927 30 C 10.165348 5.206672 12.111584 2.792280 9.999228 31 C 11.424075 6.621078 13.388473 4.230740 11.113273 32 H 4.774781 4.233518 4.826066 5.696569 5.926724 33 H 3.249329 3.803005 6.104449 4.653467 3.886818 34 H 2.645642 4.415170 5.193473 5.933272 4.133566 35 H 6.317828 4.859050 5.719940 4.845702 6.504867 36 H 5.992166 5.799845 4.319985 6.366729 6.458003 37 H 6.879278 4.684980 5.937876 5.333984 7.534749 38 H 3.772074 5.613351 5.072849 5.600863 3.255328 39 H 4.693296 7.213742 3.374145 7.351667 4.260208 40 H 4.572973 8.508075 2.162195 9.974881 5.821315 41 H 5.656970 9.384786 2.140186 9.782836 5.324180 42 H 1.081181 6.834398 4.883678 8.236849 3.149607 43 H 7.532327 1.079745 9.785386 2.942394 8.471189 44 H 3.132568 8.540009 5.760976 8.749205 1.080316 45 H 9.138151 2.733513 11.313528 2.160887 9.675631 46 H 7.405535 4.024589 8.792387 2.144887 7.173869 47 H 10.932680 5.075906 13.164976 3.406416 11.105818 48 H 9.554967 5.889510 11.091879 3.405840 9.030969 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144739 8.076387 7.523524 8.388893 33 H 5.760555 4.917447 6.853095 6.159277 7.024208 34 H 6.967842 6.392486 8.195939 7.711663 8.523419 35 H 6.165431 4.640035 7.103100 5.822146 6.956042 36 H 7.644274 6.331759 8.697796 7.564959 8.663209 37 H 6.465368 5.532884 7.557284 6.772917 7.691358 38 H 6.941317 5.232771 7.797631 6.318426 7.526712 39 H 8.742540 6.938314 9.626659 8.016558 9.304286 40 H 11.146381 10.215076 12.380331 11.546059 12.563438 41 H 11.163746 9.421686 12.094709 10.501218 11.793717 42 H 9.252997 8.554379 10.402836 9.785235 10.644395 43 H 2.922143 4.302860 4.253105 5.302092 5.281332 44 H 9.922132 8.409839 10.686351 9.294004 10.398767 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348078 3.339766 0.000000 34 H 9.900861 2.572271 1.783362 0.000000 35 H 8.204489 3.061781 4.242456 4.689393 0.000000 36 H 9.946374 2.508469 4.738244 4.531343 1.778360 37 H 9.003869 2.491294 4.902255 4.834512 1.775070 38 H 8.704702 4.038027 2.551190 3.500766 3.436633 39 H 10.460687 4.280405 4.511957 4.671560 3.440654 40 H 13.928092 4.518466 6.127564 4.698531 6.484036 41 H 12.944105 5.765787 6.580099 6.222930 5.499927 42 H 11.950330 4.682611 3.642109 2.538437 6.704336 43 H 6.624265 5.171127 4.619716 5.177141 5.921568 44 H 11.423814 6.866479 4.775616 5.185165 7.119672 45 H 4.588547 6.831621 5.976368 6.978669 6.622304 46 H 4.604824 5.577373 4.406064 5.887810 3.796962 47 H 2.671638 8.955059 7.753298 9.039992 8.118688 48 H 2.672689 8.057879 6.640591 8.249618 6.050722 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058456 4.609623 2.411441 0.000000 40 H 5.016277 6.225301 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217098 6.996829 4.581952 5.353535 4.200148 43 H 6.845620 5.663562 6.590818 8.268685 9.346256 44 H 7.142176 8.295273 3.773999 4.624574 6.596606 45 H 7.947783 6.665687 7.467780 9.247818 11.186741 46 H 5.509409 4.938326 4.305934 5.913599 9.449602 47 H 9.680460 8.464413 8.834288 10.687378 13.290137 48 H 7.817174 7.195462 6.406361 7.993918 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426377 7.483059 0.000000 44 H 5.531109 4.165461 9.327000 0.000000 45 H 11.601971 9.282983 2.275966 10.376361 0.000000 46 H 8.397905 7.972711 4.767852 7.614211 4.292868 47 H 13.148663 11.233789 4.712736 11.635830 2.464323 48 H 10.445783 10.201530 6.321602 9.276698 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3192597956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2129 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000036 -0.000002948 -0.000001698 2 9 -0.000000016 -0.000002296 -0.000000927 3 9 0.000000075 0.000001172 -0.000001160 4 8 -0.000000082 0.000001216 0.000000372 5 7 -0.000000335 -0.000001034 0.000002394 6 7 0.000000086 -0.000000174 -0.000000982 7 7 -0.000000191 0.000000154 0.000003313 8 7 -0.000000130 -0.000001037 0.000004206 9 7 -0.000000123 0.000002605 0.000001285 10 6 0.000000090 -0.000000046 -0.000000052 11 6 0.000000043 -0.000000343 -0.000001706 12 6 -0.000000010 -0.000001253 0.000001106 13 6 -0.000000028 0.000000312 -0.000000566 14 6 0.000000177 0.000000960 -0.000002834 15 6 0.000000202 -0.000001072 -0.000001471 16 6 0.000000065 -0.000000820 -0.000000765 17 6 0.000000073 0.000001825 -0.000000249 18 6 -0.000000065 -0.000000991 -0.000000939 19 6 -0.000000006 -0.000000605 -0.000001133 20 6 0.000000080 0.000002124 -0.000000511 21 6 -0.000000125 -0.000002052 0.000002774 22 6 0.000000101 -0.000002779 -0.000001192 23 6 0.000000116 0.000000929 -0.000000824 24 6 0.000000052 -0.000000308 -0.000000471 25 6 -0.000000395 0.000000063 0.000004284 26 6 0.000000020 -0.000001036 -0.000000587 27 6 0.000000012 0.000001232 -0.000000017 28 6 -0.000000146 -0.000000442 0.000000121 29 6 -0.000000141 0.000001977 0.000000496 30 6 -0.000000061 0.000001240 0.000000358 31 6 0.000000256 0.000002084 0.000000730 32 1 0.000000152 -0.000001345 -0.000002211 33 1 -0.000000069 -0.000001337 0.000001486 34 1 -0.000000118 -0.000002475 0.000000546 35 1 0.000000199 0.000001943 -0.000002302 36 1 0.000000222 0.000001442 -0.000002984 37 1 0.000000264 0.000000669 -0.000003931 38 1 -0.000000076 0.000001516 0.000001550 39 1 0.000000075 0.000002755 0.000000085 40 1 0.000000080 -0.000001551 -0.000001387 41 1 0.000000072 0.000003292 -0.000000374 42 1 -0.000000238 -0.000002936 0.000002326 43 1 0.000000017 -0.000003559 -0.000001174 44 1 -0.000000322 0.000001018 0.000005166 45 1 0.000000051 -0.000002244 -0.000000978 46 1 0.000000059 0.000001845 0.000000114 47 1 0.000000062 -0.000000912 -0.000000151 48 1 0.000000010 0.000003221 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005166 RMS 0.000001475 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 0.000000055 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= 1.46D-11 DEPred=-5.35D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.39175731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 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0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.093592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744506 -1.571634 2.611200 2 9 0 -3.549517 -0.897104 1.751085 3 9 0 -6.947309 -0.978496 -1.464743 4 8 0 -0.786416 0.288408 -1.238388 5 7 0 -2.180490 2.002251 0.773470 6 7 0 1.563247 -1.046948 0.241362 7 7 0 -1.974208 2.736702 -0.338721 8 7 0 -3.798806 3.473481 0.762272 9 7 0 8.678202 0.816205 -1.719430 10 6 0 -1.504053 -0.188491 -0.127723 11 6 0 -0.870769 -1.550179 0.279567 12 6 0 -1.369813 0.828187 1.031378 13 6 0 -2.977511 -0.400404 -0.488773 14 6 0 -0.778397 -2.495485 -0.920810 15 6 0 0.492164 -1.365302 0.895431 16 6 0 -3.933659 -0.749670 0.462344 17 6 0 -3.426585 -0.254439 -1.801822 18 6 0 2.659903 -0.941245 1.072557 19 6 0 -5.271462 -0.949351 0.170857 20 6 0 -4.760822 -0.446793 -2.148046 21 6 0 -3.278425 2.444690 1.407129 22 6 0 2.403252 -1.186864 2.393771 23 6 0 -5.659430 -0.790762 -1.151126 24 6 0 3.963357 -0.574838 0.487436 25 6 0 -2.968079 3.607895 -0.299684 26 6 0 5.148901 -0.668117 1.227476 27 6 0 4.018628 -0.123133 -0.836925 28 6 0 6.363522 -0.309285 0.665099 29 6 0 5.229473 0.236636 -1.409421 30 6 0 6.405804 0.145903 -0.657912 31 6 0 7.664650 0.517290 -1.246594 32 1 0 -1.528620 -1.982831 1.041189 33 1 0 -0.322117 1.130764 1.103900 34 1 0 -1.694199 0.405371 1.982295 35 1 0 -0.109024 -2.071988 -1.670140 36 1 0 -1.764332 -2.646645 -1.366345 37 1 0 -0.385614 -3.463946 -0.603920 38 1 0 -1.010267 1.228945 -1.350769 39 1 0 -2.700473 0.008061 -2.562265 40 1 0 -5.980417 -1.215561 0.944489 41 1 0 -5.107697 -0.334457 -3.167998 42 1 0 -3.645385 1.993870 2.318750 43 1 0 3.080914 -1.155015 3.233776 44 1 0 -3.090085 4.364774 -1.060823 45 1 0 5.128699 -1.036381 2.247661 46 1 0 3.098634 -0.057587 -1.406039 47 1 0 7.280421 -0.384398 1.238759 48 1 0 5.271306 0.588735 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725202 4.679013 0.000000 4 O 4.541234 4.239943 6.293877 0.000000 5 N 4.970463 3.352048 6.051199 2.988021 0.000000 6 N 2.561594 5.333112 8.680153 3.081193 4.857604 7 N 5.886867 4.478106 6.308911 2.866077 1.348681 8 N 7.036577 4.487974 5.890057 4.818903 2.187143 9 N 9.348778 12.825639 15.730302 9.491520 11.204126 10 C 3.804050 2.866353 5.660457 1.405707 2.463547 11 C 2.836563 3.125311 6.347738 2.385729 3.818254 12 C 3.567257 2.871536 6.372063 2.404902 1.449875 13 C 4.983475 2.364501 4.128681 2.416047 2.828648 14 C 3.955733 4.168087 6.375939 2.801960 5.006603 15 C 1.746457 4.157708 7.814461 2.987090 4.300972 16 C 5.213294 1.352832 3.584427 3.724948 3.277723 17 C 6.213515 3.612655 3.610177 2.753659 3.643834 18 C 2.536445 6.246539 9.936689 4.327773 5.673008 19 C 6.521839 2.337722 2.341901 4.861446 4.316156 20 C 7.363717 4.107708 2.351667 4.142934 4.603388 21 C 5.810733 3.370368 5.781571 4.225923 1.342661 22 C 1.716613 5.994370 10.117536 5.054007 5.814337 23 C 7.468284 3.589690 1.338743 4.991843 4.858808 24 C 3.983087 7.625218 11.091284 5.126793 6.668587 25 C 7.006001 4.983848 6.182767 4.081643 2.085677 26 C 4.704224 8.717172 12.396076 6.497955 7.813895 27 C 4.970673 8.035773 11.017149 4.839316 6.748310 28 C 6.078994 9.989657 13.496752 7.423079 8.851840 29 C 6.288892 9.399193 12.237386 6.018542 7.924011 30 C 6.759239 10.295609 13.424637 7.217013 8.900523 31 C 8.193569 11.693765 14.689939 8.454168 10.159357 32 H 2.793049 2.401413 6.053972 3.302403 4.046911 33 H 3.273010 3.866162 7.412157 2.532084 2.078995 34 H 3.201773 2.278619 6.433687 3.348216 2.061010 35 H 4.394171 4.992207 6.928207 2.493339 5.182820 36 H 4.823980 3.995767 5.445700 3.096325 5.134610 37 H 3.898078 4.705849 7.069252 3.826664 5.915918 38 H 5.159426 4.537552 6.335160 0.973319 2.545548 39 H 6.413116 4.488340 4.495939 2.344112 3.921007 40 H 6.937529 2.580947 2.606814 5.831340 4.982269 41 H 8.317333 5.190557 2.588443 4.773346 5.437271 42 H 5.662993 2.947739 5.835451 4.871913 2.129291 43 H 2.453563 6.799081 11.075762 6.086046 6.610885 44 H 7.964219 5.983750 6.602413 4.685636 3.126261 45 H 4.431681 8.693528 12.633893 6.992580 8.051755 46 H 4.896168 7.407438 10.088236 3.904028 6.071436 47 H 6.783164 10.854166 14.494488 8.465387 9.768389 48 H 7.114332 9.875730 12.356793 6.181894 8.235017 6 7 8 9 10 6 N 0.000000 7 N 5.212111 0.000000 8 N 7.032584 2.254814 0.000000 9 N 7.611742 10.911852 12.995987 0.000000 10 C 3.206478 2.970240 4.412259 10.354769 0.000000 11 C 2.485787 4.469587 5.834687 10.038855 1.555997 12 C 3.569747 2.425881 3.601390 10.417758 1.547634 13 C 4.644308 3.297055 4.152906 11.783475 1.531778 14 C 2.988679 5.398572 6.898130 10.051485 2.545149 15 C 1.294749 4.942931 6.468692 8.866098 2.533102 16 C 5.509372 4.078718 4.235935 12.894616 2.562438 17 C 5.449871 3.632766 4.539880 12.152322 2.550115 18 C 1.380113 6.082269 7.829496 6.863217 4.398390 19 C 6.835770 4.971774 4.698929 14.187441 3.855052 20 C 6.786995 4.601469 4.976341 13.505045 3.841220 21 C 6.082132 2.198691 1.321003 12.465482 3.526728 22 C 2.314746 6.482519 7.927555 7.765675 4.756229 23 C 7.360144 5.165643 5.030585 14.438594 4.321718 24 C 2.458449 6.848615 8.758745 5.388415 5.515456 25 C 6.518681 1.322225 1.354963 12.060061 4.072529 26 C 3.738028 8.048880 9.870700 4.831504 6.806497 27 C 2.836376 6.658901 8.752448 4.834542 5.568415 28 C 4.875073 8.933277 10.843970 3.508624 7.908343 29 C 4.220650 7.699984 9.833781 3.510803 6.867594 30 C 5.067736 8.777171 10.826992 2.596135 7.934655 31 C 6.472092 9.932654 12.007724 1.157675 9.263644 32 H 3.327949 4.937277 5.916324 10.937771 2.141638 33 H 3.006825 2.718382 4.206234 9.438002 2.157383 34 H 3.968757 3.301610 3.915499 11.020809 2.200228 35 H 2.738802 5.326828 7.091075 9.249834 2.805836 36 H 4.026976 5.484568 6.791615 11.007384 2.764859 37 H 3.217832 6.406404 7.851386 10.085475 3.493748 38 H 3.786495 2.055908 4.156782 9.704262 1.936180 39 H 5.210823 3.594035 4.926258 11.438431 2.719752 40 H 7.578238 5.772064 5.174915 15.036610 4.716180 41 H 7.525482 5.220688 5.626777 13.909471 4.717079 42 H 6.379025 3.225955 2.153001 13.021696 3.915768 43 H 3.357013 7.311803 8.652275 7.729786 5.766781 44 H 7.255061 2.101720 2.149503 12.309292 4.911049 45 H 4.091185 8.448481 10.111656 5.636387 7.096109 46 H 2.459711 5.889054 8.046409 5.656262 4.778698 47 H 5.841220 9.893325 11.741361 3.485128 8.892280 48 H 4.856235 7.842300 10.040180 3.488463 7.199218 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899693 3.067918 0.000000 15 C 1.507002 2.880423 3.858198 2.488045 0.000000 16 C 3.171043 3.063779 1.393136 3.862209 4.489373 17 C 3.541654 3.664616 1.395375 3.579297 4.885262 18 C 3.669507 4.401272 5.874580 4.267444 2.215917 19 C 4.442849 4.372986 2.449217 4.875438 5.823865 20 C 4.716277 4.820089 2.436296 4.643593 6.140054 21 C 4.798665 2.529243 3.432135 6.006227 5.384720 22 C 3.914214 4.489161 6.154688 4.777219 2.434979 23 C 5.055182 5.077907 2.789943 5.175288 6.508502 24 C 4.935917 5.541395 7.011352 5.306249 3.583362 25 C 5.598211 3.471737 4.012767 6.513965 6.175295 26 C 6.157353 6.691115 8.309979 6.564090 4.720331 27 C 5.214328 5.781943 7.010282 5.352246 4.120679 28 C 7.350063 7.825118 9.412472 7.635548 5.970015 29 C 6.577107 7.061020 8.282994 6.617985 5.506419 30 C 7.530211 7.986202 9.400726 7.658903 6.298235 31 C 8.913865 9.322410 10.708503 8.970396 7.718613 32 H 1.095456 2.815518 2.635174 2.162195 2.118054 33 H 2.857971 1.092922 3.454301 4.178196 2.633792 34 H 2.720569 1.090066 2.898679 4.204958 3.016080 35 H 2.157289 4.159183 3.523924 1.090369 2.728184 36 H 2.170188 4.240186 2.699543 1.092437 3.442273 37 H 2.162968 4.697367 4.014534 1.092069 2.724491 38 H 3.225056 2.442234 2.695898 3.756329 3.746042 39 H 3.721819 3.918869 2.131423 3.557597 4.902521 40 H 5.163583 5.044019 3.425809 5.672615 6.474499 41 H 5.596002 5.740931 3.423491 5.335048 6.995180 42 H 4.941361 2.862581 3.749772 6.234475 5.516265 43 H 4.949678 5.347206 7.150617 5.826811 3.494811 44 H 6.458225 4.454670 4.800712 7.240626 7.035141 45 H 6.334903 6.869251 8.579229 6.860173 4.840886 46 H 4.563470 5.166490 6.154546 4.605450 3.714912 47 H 8.289813 8.737272 10.402394 8.606101 6.867350 48 H 7.047254 7.494734 8.532614 6.957099 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624508 6.766025 0.000000 19 C 1.383674 2.788894 7.982460 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394979 4.195785 6.843992 4.125540 4.816372 22 C 6.639125 7.242887 1.368139 7.993685 8.514679 23 C 2.362893 2.386764 8.612706 1.386834 1.385518 24 C 7.898991 7.743036 1.474997 9.247831 9.114464 25 C 4.527847 4.169444 7.365589 5.127911 4.803213 26 C 9.115096 9.104216 2.508728 10.477572 10.471187 27 C 8.082049 7.508626 2.482250 9.381046 8.882710 28 C 10.308588 10.096282 3.779179 11.663053 11.475353 29 C 9.404216 8.678852 3.761690 10.685199 10.040848 30 C 10.438463 9.906800 4.267106 11.757762 11.281193 31 C 11.791795 11.131907 5.705549 13.095923 12.495376 32 H 2.764048 3.830446 4.316203 3.979249 4.793512 33 H 4.121997 4.472105 3.631342 5.449170 5.724154 34 H 2.942711 4.213793 4.647493 4.232421 5.214411 35 H 4.574259 3.785107 4.058069 5.594671 4.950644 36 H 3.413004 2.945399 5.332024 4.188527 3.798599 37 H 4.592694 4.580766 4.295319 5.549323 5.534436 38 H 3.968440 2.870970 4.904323 5.021763 4.184544 39 H 3.353083 1.083707 6.545742 3.872542 2.150235 40 H 2.153773 3.871438 8.645622 1.082586 3.412065 41 H 3.837989 2.167713 8.870519 3.398951 1.083164 42 H 3.325110 4.699136 7.065730 3.990003 5.210883 43 H 7.553103 8.277429 2.212197 8.898649 9.537212 44 H 5.402702 4.690356 8.109717 5.874978 5.208128 45 H 9.240989 9.497506 2.735850 10.605849 10.838472 46 H 7.309103 6.540175 2.667728 8.563898 7.903993 47 H 11.246859 11.131128 4.656919 12.609891 12.508632 48 H 9.742271 8.761505 4.632128 10.968192 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814917 0.000000 23 C 4.762563 8.816464 0.000000 24 C 7.899797 2.538232 9.763685 0.000000 25 C 2.088677 7.687367 5.226520 8.133856 0.000000 26 C 8.985637 3.027860 11.067648 1.400670 9.300638 27 C 8.054593 3.765417 9.706146 1.400365 7.938720 28 C 10.054955 4.409331 12.168890 2.421337 10.166311 29 C 9.229994 4.947540 10.940314 2.420662 8.932903 30 C 10.165289 5.206675 12.111584 2.792281 9.999169 31 C 11.424010 6.621081 13.388474 4.230741 11.113208 32 H 4.774796 4.233516 4.826061 5.696570 5.926736 33 H 3.249324 3.803000 6.104451 4.653429 3.886816 34 H 2.645640 4.415159 5.193470 5.933241 4.133565 35 H 6.317837 4.859048 5.719958 4.845708 6.504876 36 H 5.992188 5.799844 4.320001 6.366735 6.458021 37 H 6.879292 4.684979 5.937886 5.334000 7.534761 38 H 3.772079 5.613362 5.072849 5.600854 3.255335 39 H 4.693322 7.213747 3.374146 7.351672 4.260245 40 H 4.572990 8.508064 2.162196 9.974872 5.821329 41 H 5.657004 9.384787 2.140186 9.782843 5.324221 42 H 1.081181 6.834376 4.883708 8.236803 3.149606 43 H 7.532311 1.079745 9.785380 2.942397 8.471184 44 H 3.132568 8.540003 5.761011 8.749167 1.080316 45 H 9.138057 2.733506 11.313523 2.160888 9.675540 46 H 7.405551 4.024597 8.792396 2.144887 7.173896 47 H 10.932581 5.075903 13.164970 3.406416 11.105718 48 H 9.554955 5.889517 11.091885 3.405840 9.030965 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808265 6.144733 8.076392 7.523519 8.388894 33 H 5.760494 4.917431 6.853033 6.159253 7.024162 34 H 6.967793 6.392473 8.195889 7.711643 8.523383 35 H 6.165454 4.640021 7.103121 5.822136 6.956050 36 H 7.644297 6.331747 8.697818 7.564950 8.663217 37 H 6.465411 5.532872 7.557323 6.772912 7.691377 38 H 6.941293 5.232775 7.797605 6.318423 7.526695 39 H 8.742541 6.938323 9.626660 8.016566 9.304291 40 H 11.146368 10.215074 12.380317 11.546056 12.563429 41 H 11.163751 9.421697 12.094716 10.501230 11.793727 42 H 9.252920 8.554360 10.402754 9.785205 10.644336 43 H 2.922137 4.302871 4.253103 5.302102 5.281338 44 H 9.922056 8.409830 10.686268 9.293981 10.398707 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348031 3.339769 0.000000 34 H 9.900823 2.572277 1.783362 0.000000 35 H 8.204497 3.061781 4.242444 4.689389 0.000000 36 H 9.946383 2.508471 4.738239 4.531347 1.778360 37 H 9.003890 2.491294 4.902249 4.834513 1.775070 38 H 8.704682 4.038027 2.551194 3.500765 3.436626 39 H 10.460692 4.280394 4.511962 4.671559 3.440654 40 H 13.928082 4.518468 6.127562 4.698524 6.484058 41 H 12.944115 5.765777 6.580104 6.222929 5.499939 42 H 11.950266 4.682629 3.642104 2.538436 6.704349 43 H 6.624271 5.171124 4.619716 5.177133 5.921566 44 H 11.423746 6.866492 4.775614 5.185165 7.119684 45 H 4.588547 6.831635 5.976295 6.978610 6.622340 46 H 4.604824 5.577362 4.406077 5.887816 3.796925 47 H 2.671639 8.955067 7.753225 9.039933 8.118717 48 H 2.672689 8.057870 6.640581 8.249608 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792829 0.000000 39 H 3.058439 4.609612 2.411446 0.000000 40 H 5.016306 6.225322 5.995516 4.955059 0.000000 41 H 4.446375 6.218221 4.747155 2.505786 4.295409 42 H 6.217127 6.996847 4.581957 5.353560 4.200169 43 H 6.845618 5.663558 6.590833 8.268692 9.346241 44 H 7.142195 8.295287 3.774008 4.624616 6.596623 45 H 7.947821 6.665750 7.467751 9.247820 11.186725 46 H 5.509377 4.938286 4.305960 5.913612 9.449606 47 H 9.680490 8.464466 8.834254 10.687378 13.290119 48 H 7.817154 7.195441 6.406367 7.993927 11.885762 41 42 43 44 45 41 H 0.000000 42 H 6.137091 0.000000 43 H 10.426379 7.483037 0.000000 44 H 5.531160 4.165460 9.326997 0.000000 45 H 11.601977 9.282888 2.275944 10.376268 0.000000 46 H 8.397919 7.972724 4.767866 7.614243 4.292868 47 H 13.148669 11.233689 4.712729 11.635726 2.464320 48 H 10.445796 10.201517 6.321615 9.276697 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891409 0.0619910 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189836150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2412 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000003131 -0.000001658 2 9 0.000000081 -0.000002359 -0.000001057 3 9 0.000000156 0.000001192 -0.000001125 4 8 0.000000132 0.000001587 0.000000572 5 7 0.000000063 -0.000000979 0.000002358 6 7 0.000000118 -0.000000248 -0.000001266 7 7 -0.000000264 0.000000242 0.000003246 8 7 -0.000000607 -0.000001409 0.000004061 9 7 0.000000074 0.000002740 0.000001213 10 6 -0.000000132 0.000000108 -0.000000255 11 6 0.000000161 -0.000000494 -0.000001739 12 6 -0.000000208 -0.000001368 0.000001040 13 6 0.000000125 0.000000373 -0.000000142 14 6 0.000000231 0.000001058 -0.000002752 15 6 -0.000000182 -0.000000930 -0.000001393 16 6 -0.000000033 -0.000000884 -0.000000950 17 6 0.000000026 0.000001820 -0.000000187 18 6 0.000000200 -0.000001202 -0.000000872 19 6 0.000000188 -0.000000604 -0.000000974 20 6 0.000000065 0.000002136 -0.000000458 21 6 -0.000000324 -0.000001798 0.000003134 22 6 -0.000000112 -0.000002398 -0.000001242 23 6 -0.000000057 0.000000862 -0.000001052 24 6 -0.000000011 -0.000000283 -0.000000516 25 6 0.000000090 0.000000151 0.000004177 26 6 -0.000000097 -0.000001150 -0.000000538 27 6 0.000000044 0.000001231 0.000000267 28 6 0.000000271 -0.000000195 -0.000000347 29 6 0.000000064 0.000002082 0.000000432 30 6 -0.000000064 0.000001250 0.000000608 31 6 -0.000000198 0.000001705 0.000000921 32 1 0.000000057 -0.000001363 -0.000002216 33 1 -0.000000180 -0.000001341 0.000001359 34 1 -0.000000011 -0.000002439 0.000000569 35 1 0.000000141 0.000001880 -0.000002268 36 1 0.000000197 0.000001442 -0.000003010 37 1 0.000000250 0.000000635 -0.000003895 38 1 -0.000000069 0.000001423 0.000001507 39 1 -0.000000030 0.000002761 0.000000056 40 1 0.000000029 -0.000001564 -0.000001463 41 1 0.000000075 0.000003296 -0.000000345 42 1 -0.000000144 -0.000003049 0.000002407 43 1 -0.000000003 -0.000003554 -0.000001147 44 1 -0.000000300 0.000000958 0.000005118 45 1 0.000000004 -0.000002292 -0.000001017 46 1 -0.000000025 0.000001855 0.000000118 47 1 -0.000000063 -0.000000940 -0.000000263 48 1 0.000000023 0.000003190 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005118 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000084 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.55D-11 DEPred=-2.09D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.25701409D-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: 0.34377 0.65623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 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0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.766281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571604 2.611210 2 9 0 -3.549520 -0.897107 1.751084 3 9 0 -6.947301 -0.978508 -1.464756 4 8 0 -0.786411 0.288418 -1.238377 5 7 0 -2.180503 2.002255 0.773473 6 7 0 1.563251 -1.046944 0.241366 7 7 0 -1.974221 2.736707 -0.338718 8 7 0 -3.798841 3.473463 0.762255 9 7 0 8.678211 0.816176 -1.719441 10 6 0 -1.504052 -0.188483 -0.127716 11 6 0 -0.870766 -1.550169 0.279577 12 6 0 -1.369820 0.828197 1.031386 13 6 0 -2.977508 -0.400401 -0.488771 14 6 0 -0.778393 -2.495478 -0.920796 15 6 0 0.492167 -1.365288 0.895439 16 6 0 -3.933658 -0.749673 0.462342 17 6 0 -3.426579 -0.254436 -1.801821 18 6 0 2.659907 -0.941236 1.072559 19 6 0 -5.271459 -0.949359 0.170850 20 6 0 -4.760813 -0.446795 -2.148050 21 6 0 -3.278451 2.444681 1.407120 22 6 0 2.403257 -1.186838 2.393777 23 6 0 -5.659424 -0.790770 -1.151135 24 6 0 3.963363 -0.574838 0.487434 25 6 0 -2.968104 3.607885 -0.299693 26 6 0 5.148912 -0.668159 1.227461 27 6 0 4.018629 -0.123100 -0.836915 28 6 0 6.363534 -0.309333 0.665081 29 6 0 5.229474 0.236662 -1.409414 30 6 0 6.405811 0.145888 -0.657919 31 6 0 7.664658 0.517267 -1.246604 32 1 0 -1.528616 -1.982820 1.041201 33 1 0 -0.322127 1.130779 1.103909 34 1 0 -1.694206 0.405380 1.982302 35 1 0 -0.109023 -2.071982 -1.670129 36 1 0 -1.764329 -2.646642 -1.366330 37 1 0 -0.385607 -3.463938 -0.603904 38 1 0 -1.010267 1.228954 -1.350761 39 1 0 -2.700465 0.008068 -2.562262 40 1 0 -5.980416 -1.215573 0.944478 41 1 0 -5.107685 -0.334460 -3.168004 42 1 0 -3.645413 1.993857 2.318740 43 1 0 3.080919 -1.154979 3.233781 44 1 0 -3.090113 4.364761 -1.060835 45 1 0 5.128713 -1.036453 2.247635 46 1 0 3.098630 -0.057524 -1.406018 47 1 0 7.280438 -0.384480 1.238729 48 1 0 5.271304 0.588786 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541225 4.239943 6.293879 0.000000 5 N 4.970458 3.352049 6.051197 2.988021 0.000000 6 N 2.561594 5.333116 8.680151 3.081192 4.857617 7 N 5.886860 4.478106 6.308906 2.866077 1.348681 8 N 7.036574 4.487964 5.890027 4.818897 2.187143 9 N 9.348776 12.825649 15.730301 9.491523 11.204154 10 C 3.804047 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125307 6.347737 2.385729 3.818254 12 C 3.567252 2.871538 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168079 6.375932 2.801964 5.006602 15 C 1.746457 4.157710 7.814461 2.987085 4.300975 16 C 5.213297 1.352832 3.584427 3.724948 3.277722 17 C 6.213514 3.612655 3.610177 2.753660 3.643831 18 C 2.536445 6.246546 9.936690 4.327769 5.673021 19 C 6.521844 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603385 21 C 5.810731 3.370361 5.781553 4.225918 1.342661 22 C 1.716613 5.994377 10.117539 5.053999 5.814340 23 C 7.468288 3.589690 1.338742 4.991844 4.858806 24 C 3.983086 7.625227 11.091284 5.126791 6.668607 25 C 7.005996 4.983842 6.182749 4.081638 2.085677 26 C 4.704224 8.717186 12.396077 6.497958 7.813933 27 C 4.970671 8.035776 11.017146 4.839310 6.748312 28 C 6.078994 9.989671 13.496753 7.423084 8.851879 29 C 6.288890 9.399198 12.237383 6.018539 7.924019 30 C 6.759238 10.295618 13.424636 7.217015 8.900549 31 C 8.193567 11.693775 14.689938 8.454171 10.159385 32 H 2.793051 2.401409 6.053974 3.302403 4.046908 33 H 3.273002 3.866164 7.412156 2.532081 2.078995 34 H 3.201770 2.278623 6.433690 3.348215 2.061011 35 H 4.394174 4.992199 6.928197 2.493343 5.182821 36 H 4.823983 3.995754 5.445691 3.096332 5.134608 37 H 3.898083 4.705840 7.069246 3.826666 5.915918 38 H 5.159417 4.537552 6.335160 0.973319 2.545549 39 H 6.413114 4.488339 4.495939 2.344114 3.921004 40 H 6.937536 2.580948 2.606813 5.831341 4.982269 41 H 8.317334 5.190557 2.588443 4.773348 5.437267 42 H 5.662992 2.947728 5.835431 4.871908 2.129291 43 H 2.453563 6.799089 11.075766 6.086036 6.610885 44 H 7.964212 5.983744 6.602391 4.685630 3.126261 45 H 4.431681 8.693544 12.633895 6.992585 8.051803 46 H 4.896166 7.407435 10.088230 3.904014 6.071418 47 H 6.783164 10.854183 14.494491 8.465395 9.768438 48 H 7.114330 9.875732 12.356788 6.181888 8.235015 6 7 8 9 10 6 N 0.000000 7 N 5.212122 0.000000 8 N 7.032597 2.254814 0.000000 9 N 7.611743 10.911881 12.996030 0.000000 10 C 3.206482 2.970239 4.412250 10.354777 0.000000 11 C 2.485787 4.469587 5.834679 10.038856 1.555997 12 C 3.569761 2.425880 3.601389 10.417779 1.547634 13 C 4.644309 3.297051 4.152887 11.783479 1.531777 14 C 2.988674 5.398572 6.898117 10.051480 2.545149 15 C 1.294749 4.942932 6.468693 8.866098 2.533102 16 C 5.509374 4.078717 4.235917 12.894622 2.562437 17 C 5.449870 3.632760 4.539856 12.152321 2.550115 18 C 1.380113 6.082279 7.829513 6.863216 4.398392 19 C 6.835771 4.971772 4.698905 14.187445 3.855052 20 C 6.786993 4.601463 4.976313 13.505042 3.841220 21 C 6.082146 2.198692 1.321003 12.465519 3.526722 22 C 2.314747 6.482519 7.927565 7.765673 4.756227 23 C 7.360143 5.165639 5.030557 14.438594 4.321718 24 C 2.458449 6.848632 8.758771 5.388414 5.515461 25 C 6.518693 1.322225 1.354964 12.060098 4.072522 26 C 3.738025 8.048917 9.870751 4.831504 6.806506 27 C 2.836380 6.658900 8.752453 4.834542 5.568415 28 C 4.875072 8.933317 10.844024 3.508624 7.908353 29 C 4.220653 7.699990 9.833794 3.510803 6.867596 30 C 5.067736 8.777196 10.827029 2.596135 7.934661 31 C 6.472092 9.932682 12.007765 1.157675 9.263652 32 H 3.327949 4.937274 5.916313 10.937771 2.141638 33 H 3.006843 2.718381 4.206237 9.438027 2.157382 34 H 3.968769 3.301610 3.915500 11.020829 2.200229 35 H 2.738799 5.326830 7.091065 9.249830 2.805836 36 H 4.026973 5.484568 6.791597 11.007381 2.764860 37 H 3.217824 6.406404 7.851374 10.085465 3.493748 38 H 3.786499 2.055908 4.156777 9.704273 1.936180 39 H 5.210821 3.594029 4.926236 11.438428 2.719752 40 H 7.578240 5.772062 5.174894 15.036616 4.716180 41 H 7.525478 5.220682 5.626747 13.909465 4.717079 42 H 6.379038 3.225955 2.153002 13.021733 3.915760 43 H 3.357013 7.311799 8.652283 7.729782 5.766778 44 H 7.255072 2.101720 2.149503 12.309332 4.911042 45 H 4.091178 8.448528 10.111721 5.636387 7.096119 46 H 2.459718 5.889030 8.046389 5.656262 4.778691 47 H 5.841217 9.893375 11.741430 3.485127 8.892292 48 H 4.856240 7.842294 10.040179 3.488463 7.199217 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880426 3.858198 2.488045 0.000000 16 C 3.171041 3.063780 1.393136 3.862202 4.489374 17 C 3.541655 3.664616 1.395375 3.579296 4.885261 18 C 3.669506 4.401283 5.874581 4.267441 2.215917 19 C 4.442847 4.372986 2.449217 4.875430 5.823866 20 C 4.716278 4.820088 2.436296 4.643589 6.140054 21 C 4.798659 2.529243 3.432122 6.006218 5.384723 22 C 3.914214 4.489163 6.154689 4.777220 2.434979 23 C 5.055182 5.077907 2.789944 5.175282 6.508502 24 C 4.935917 5.541411 7.011355 5.306244 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175295 26 C 6.157350 6.691144 8.309985 6.564074 4.720329 27 C 5.214332 5.781946 7.010280 5.352255 4.120681 28 C 7.350061 7.825147 9.412478 7.635533 5.970013 29 C 6.577111 7.061027 8.282994 6.617991 5.506421 30 C 7.530211 7.986222 9.400729 7.658898 6.298235 31 C 8.913865 9.322431 10.708507 8.970390 7.718613 32 H 1.095456 2.815516 2.635176 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178200 2.633797 34 H 2.720569 1.090066 2.898681 4.204958 3.016084 35 H 2.157289 4.159186 3.523918 1.090369 2.728184 36 H 2.170188 4.240186 2.699539 1.092437 3.442273 37 H 2.162967 4.697368 4.014531 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756332 3.746040 39 H 3.721821 3.918868 2.131423 3.557599 4.902520 40 H 5.163582 5.044021 3.425809 5.672605 6.474501 41 H 5.596003 5.740930 3.423491 5.335045 6.995179 42 H 4.941353 2.862580 3.749758 6.234463 5.516268 43 H 4.949678 5.347206 7.150617 5.826813 3.494812 44 H 6.458220 4.454669 4.800698 7.240617 7.035140 45 H 6.334896 6.869288 8.579236 6.860147 4.840880 46 H 4.563478 5.166477 6.154540 4.605472 3.714916 47 H 8.289809 8.737308 10.402402 8.606081 6.867347 48 H 7.047260 7.494733 8.532612 6.957114 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766023 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394966 4.195769 6.844009 4.125524 4.816354 22 C 6.639129 7.242886 1.368139 7.993689 8.514679 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898996 7.743035 1.474997 9.247834 9.114462 25 C 4.527837 4.169426 7.365602 5.127897 4.803193 26 C 9.115105 9.104217 2.508727 10.477578 10.471186 27 C 8.082049 7.508622 2.482249 9.381046 8.882705 28 C 10.308597 10.096283 3.779179 11.663060 11.475352 29 C 9.404218 8.678848 3.761690 10.685199 10.040843 30 C 10.438469 9.906798 4.267105 11.757766 11.281190 31 C 11.791801 11.131906 5.705548 13.095927 12.495373 32 H 2.764047 3.830450 4.316203 3.979250 4.793516 33 H 4.121997 4.472103 3.631357 5.449171 5.724152 34 H 2.942715 4.213794 4.647506 4.232425 5.214412 35 H 4.574251 3.785101 4.058066 5.594661 4.950636 36 H 3.412993 2.945399 5.332022 4.188514 3.798596 37 H 4.592687 4.580765 4.295313 5.549315 5.534434 38 H 3.968440 2.870969 4.904324 5.021763 4.184543 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837988 2.167713 8.870516 3.398951 1.083164 42 H 3.325095 4.699120 7.065748 3.989985 5.210865 43 H 7.553108 8.277427 2.212197 8.898654 9.537211 44 H 5.402691 4.690336 8.109729 5.874962 5.208104 45 H 9.240999 9.497508 2.735849 10.605857 10.838471 46 H 7.309098 6.540167 2.667728 8.563894 7.903986 47 H 11.246870 11.131130 4.656919 12.609900 12.508633 48 H 9.742270 8.761500 4.632127 10.968190 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762546 8.816467 0.000000 24 C 7.899822 2.538231 9.763686 0.000000 25 C 2.088677 7.687371 5.226502 8.133878 0.000000 26 C 8.985683 3.027862 11.067650 1.400670 9.300683 27 C 8.054599 3.765413 9.706143 1.400365 7.938721 28 C 10.055004 4.409331 12.168892 2.421337 10.166360 29 C 9.230006 4.947536 10.940312 2.420662 8.932912 30 C 10.165322 5.206673 12.111584 2.792281 9.999201 31 C 11.424046 6.621079 13.388474 4.230741 11.113244 32 H 4.774787 4.233518 4.826064 5.696569 5.926729 33 H 3.249327 3.803002 6.104450 4.653449 3.886817 34 H 2.645641 4.415164 5.193472 5.933257 4.133565 35 H 6.317831 4.859049 5.719948 4.845704 6.504870 36 H 5.992175 5.799845 4.319992 6.366731 6.458010 37 H 6.879283 4.684980 5.937880 5.333991 7.534754 38 H 3.772076 5.613356 5.072848 5.600859 3.255331 39 H 4.693309 7.213743 3.374146 7.351668 4.260227 40 H 4.572976 8.508071 2.162195 9.974878 5.821317 41 H 5.656985 9.384786 2.140186 9.782838 5.324199 42 H 1.081181 6.834388 4.883689 8.236828 3.149607 43 H 7.532319 1.079745 9.785383 2.942395 8.471186 44 H 3.132568 8.540006 5.760990 8.749188 1.080316 45 H 9.138116 2.733511 11.313526 2.160887 9.675598 46 H 7.405534 4.024591 8.792390 2.144887 7.173872 47 H 10.932641 5.075905 13.164974 3.406416 11.105780 48 H 9.554955 5.889512 11.091881 3.405840 9.030960 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808260 6.144737 8.076389 7.523523 8.388893 33 H 5.760531 4.917435 6.853069 6.159262 7.024186 34 H 6.967822 6.392476 8.195918 7.711650 8.523402 35 H 6.165439 4.640032 7.103107 5.822144 6.956046 36 H 7.644282 6.331756 8.697804 7.564957 8.663213 37 H 6.465384 5.532882 7.557299 6.772918 7.691367 38 H 6.941308 5.232770 7.797621 6.318422 7.526704 39 H 8.742540 6.938317 9.626659 8.016561 9.304288 40 H 11.146376 10.215075 12.380325 11.546057 12.563434 41 H 11.163748 9.421690 12.094712 10.501223 11.793721 42 H 9.252966 8.554367 10.402802 9.785218 10.644369 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922103 8.409830 10.686318 9.293990 10.398740 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348056 3.339768 0.000000 34 H 9.900843 2.572274 1.783362 0.000000 35 H 8.204493 3.061781 4.242450 4.689391 0.000000 36 H 9.946379 2.508470 4.738242 4.531345 1.778360 37 H 9.003878 2.491294 4.902252 4.834512 1.775070 38 H 8.704693 4.038027 2.551192 3.500766 3.436629 39 H 10.460689 4.280398 4.511960 4.671561 3.440651 40 H 13.928088 4.518468 6.127563 4.698528 6.484048 41 H 12.944109 5.765781 6.580101 6.222930 5.499931 42 H 11.950301 4.682617 3.642108 2.538436 6.704340 43 H 6.624267 5.171126 4.619715 5.177136 5.921567 44 H 11.423784 6.866485 4.775615 5.185165 7.119677 45 H 4.588547 6.831626 5.976341 6.978646 6.622316 46 H 4.604824 5.577370 4.406061 5.887807 3.796951 47 H 2.671638 8.955062 7.753269 9.039968 8.118698 48 H 2.672689 8.057876 6.640581 8.249609 6.050716 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058445 4.609615 2.411445 0.000000 40 H 5.016292 6.225313 5.995516 4.955059 0.000000 41 H 4.446375 6.218220 4.747154 2.505785 4.295408 42 H 6.217109 6.996835 4.581954 5.353547 4.200152 43 H 6.845619 5.663561 6.590825 8.268687 9.346250 44 H 7.142184 8.295279 3.774003 4.624595 6.596609 45 H 7.947797 6.665709 7.467770 9.247819 11.186735 46 H 5.509399 4.938315 4.305940 5.913603 9.449603 47 H 9.680471 8.464432 8.834276 10.687378 13.290130 48 H 7.817169 7.195458 6.406360 7.993921 11.885761 41 42 43 44 45 41 H 0.000000 42 H 6.137072 0.000000 43 H 10.426377 7.483048 0.000000 44 H 5.531133 4.165461 9.326998 0.000000 45 H 11.601973 9.282947 2.275959 10.376328 0.000000 46 H 8.397910 7.972710 4.767857 7.614217 4.292868 47 H 13.148665 11.233750 4.712734 11.635790 2.464322 48 H 10.445789 10.201519 6.321606 9.276690 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619909 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3192337833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000003042 -0.000001696 2 9 0.000000050 -0.000002339 -0.000000983 3 9 0.000000153 0.000001182 -0.000001131 4 8 0.000000024 0.000001349 0.000000455 5 7 -0.000000139 -0.000001238 0.000002476 6 7 -0.000000214 -0.000000205 -0.000000966 7 7 -0.000000164 0.000000254 0.000003054 8 7 -0.000000093 -0.000001250 0.000004038 9 7 -0.000000076 0.000002593 0.000001257 10 6 0.000000103 0.000000022 -0.000000186 11 6 0.000000172 -0.000000438 -0.000001634 12 6 -0.000000065 -0.000001397 0.000001024 13 6 0.000000130 0.000000384 -0.000000347 14 6 0.000000217 0.000000989 -0.000002801 15 6 0.000000346 -0.000000949 -0.000001614 16 6 -0.000000071 -0.000000884 -0.000000688 17 6 -0.000000069 0.000001839 -0.000000412 18 6 -0.000000144 -0.000001088 -0.000001134 19 6 0.000000017 -0.000000608 -0.000001147 20 6 0.000000020 0.000002122 -0.000000438 21 6 -0.000000392 -0.000001665 0.000002896 22 6 0.000000061 -0.000002664 -0.000001029 23 6 0.000000087 0.000000912 -0.000000956 24 6 0.000000136 -0.000000289 -0.000000404 25 6 -0.000000449 0.000000167 0.000004453 26 6 0.000000174 -0.000001040 -0.000000507 27 6 0.000000009 0.000001274 -0.000000098 28 6 -0.000000041 -0.000000260 -0.000000226 29 6 0.000000205 0.000001973 0.000000552 30 6 0.000000074 0.000001242 0.000000359 31 6 -0.000000219 0.000001949 0.000000967 32 1 0.000000077 -0.000001342 -0.000002202 33 1 -0.000000085 -0.000001312 0.000001425 34 1 -0.000000101 -0.000002473 0.000000604 35 1 0.000000161 0.000001911 -0.000002275 36 1 0.000000195 0.000001437 -0.000003001 37 1 0.000000243 0.000000675 -0.000003923 38 1 -0.000000103 0.000001500 0.000001554 39 1 0.000000066 0.000002779 0.000000088 40 1 0.000000077 -0.000001561 -0.000001406 41 1 0.000000096 0.000003297 -0.000000337 42 1 -0.000000176 -0.000003006 0.000002389 43 1 0.000000065 -0.000003565 -0.000001111 44 1 -0.000000278 0.000000940 0.000005170 45 1 -0.000000002 -0.000002231 -0.000000978 46 1 -0.000000003 0.000001800 0.000000113 47 1 -0.000000043 -0.000000896 -0.000000177 48 1 -0.000000026 0.000003151 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005170 RMS 0.000001475 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 0.000000067 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= -4.32D-11 DEPred=-3.77D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.39402073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51432 0.48568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 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1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.936950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571603 2.611208 2 9 0 -3.549518 -0.897119 1.751079 3 9 0 -6.947299 -0.978510 -1.464761 4 8 0 -0.786410 0.288426 -1.238375 5 7 0 -2.180509 2.002254 0.773478 6 7 0 1.563252 -1.046940 0.241365 7 7 0 -1.974233 2.736705 -0.338714 8 7 0 -3.798845 3.473463 0.762269 9 7 0 8.678215 0.816160 -1.719445 10 6 0 -1.504052 -0.188480 -0.127716 11 6 0 -0.870765 -1.550166 0.279574 12 6 0 -1.369824 0.828197 1.031388 13 6 0 -2.977508 -0.400399 -0.488773 14 6 0 -0.778392 -2.495473 -0.920801 15 6 0 0.492168 -1.365285 0.895437 16 6 0 -3.933656 -0.749678 0.462338 17 6 0 -3.426579 -0.254427 -1.801822 18 6 0 2.659908 -0.941234 1.072559 19 6 0 -5.271457 -0.949366 0.170845 20 6 0 -4.760813 -0.446787 -2.148052 21 6 0 -3.278452 2.444681 1.407132 22 6 0 2.403257 -1.186837 2.393776 23 6 0 -5.659422 -0.790771 -1.151139 24 6 0 3.963364 -0.574837 0.487434 25 6 0 -2.968114 3.607885 -0.299683 26 6 0 5.148911 -0.668136 1.227469 27 6 0 4.018634 -0.123125 -0.836924 28 6 0 6.363533 -0.309314 0.665088 29 6 0 5.229481 0.236633 -1.409424 30 6 0 6.405814 0.145881 -0.657921 31 6 0 7.664662 0.517255 -1.246607 32 1 0 -1.528615 -1.982819 1.041197 33 1 0 -0.322131 1.130781 1.103913 34 1 0 -1.694209 0.405376 1.982304 35 1 0 -0.109021 -2.071976 -1.670132 36 1 0 -1.764327 -2.646636 -1.366335 37 1 0 -0.385605 -3.463933 -0.603910 38 1 0 -1.010270 1.228962 -1.350757 39 1 0 -2.700466 0.008083 -2.562262 40 1 0 -5.980414 -1.215587 0.944472 41 1 0 -5.107685 -0.334447 -3.168005 42 1 0 -3.645410 1.993859 2.318753 43 1 0 3.080919 -1.154981 3.233780 44 1 0 -3.090127 4.364760 -1.060825 45 1 0 5.128708 -1.036409 2.247650 46 1 0 3.098639 -0.057564 -1.406033 47 1 0 7.280434 -0.384444 1.238742 48 1 0 5.271314 0.588737 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541224 4.239943 6.293880 0.000000 5 N 4.970457 3.352052 6.051194 2.988021 0.000000 6 N 2.561594 5.333113 8.680151 3.081192 4.857620 7 N 5.886860 4.478107 6.308898 2.866074 1.348681 8 N 7.036572 4.487973 5.890033 4.818900 2.187143 9 N 9.348777 12.825651 15.730302 9.491526 11.204168 10 C 3.804046 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347736 2.385730 3.818253 12 C 3.567251 2.871539 6.372062 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828643 14 C 3.955737 4.168071 6.375930 2.801966 5.006602 15 C 1.746457 4.157707 7.814461 2.987085 4.300976 16 C 5.213296 1.352832 3.584427 3.724949 3.277723 17 C 6.213516 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246543 9.936690 4.327769 5.673024 19 C 6.521842 2.337722 2.341901 4.861448 4.316154 20 C 7.363719 4.107708 2.351667 4.142937 4.603380 21 C 5.810729 3.370372 5.781561 4.225922 1.342661 22 C 1.716613 5.994374 10.117539 5.053998 5.814342 23 C 7.468287 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625226 11.091284 5.126792 6.668613 25 C 7.005995 4.983846 6.182745 4.081639 2.085677 26 C 4.704224 8.717182 12.396077 6.497956 7.813929 27 C 4.970673 8.035780 11.017148 4.839317 6.748334 28 C 6.078994 9.989668 13.496752 7.423083 8.851879 29 C 6.288891 9.399201 12.237385 6.018545 7.924041 30 C 6.759239 10.295619 13.424637 7.217017 8.900560 31 C 8.193568 11.693776 14.689939 8.454174 10.159398 32 H 2.793051 2.401401 6.053974 3.302404 4.046906 33 H 3.273002 3.866165 7.412155 2.532080 2.078995 34 H 3.201769 2.278624 6.433688 3.348215 2.061011 35 H 4.394174 4.992194 6.928195 2.493345 5.182822 36 H 4.823983 3.995746 5.445689 3.096334 5.134607 37 H 3.898084 4.705831 7.069244 3.826668 5.915917 38 H 5.159417 4.537553 6.335159 0.973319 2.545548 39 H 6.413116 4.488339 4.495939 2.344115 3.920998 40 H 6.937533 2.580948 2.606813 5.831342 4.982270 41 H 8.317335 5.190557 2.588443 4.773349 5.437262 42 H 5.662989 2.947745 5.835446 4.871913 2.129291 43 H 2.453563 6.799087 11.075766 6.086036 6.610888 44 H 7.964212 5.983746 6.602385 4.685630 3.126261 45 H 4.431680 8.693537 12.633894 6.992580 8.051789 46 H 4.896167 7.407442 10.088233 3.904027 6.071451 47 H 6.783163 10.854178 14.494490 8.465391 9.768431 48 H 7.114331 9.875738 12.356791 6.181898 8.235045 6 7 8 9 10 6 N 0.000000 7 N 5.212126 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611742 10.911900 12.996045 0.000000 10 C 3.206482 2.970235 4.412253 10.354780 0.000000 11 C 2.485787 4.469585 5.834681 10.038855 1.555997 12 C 3.569763 2.425880 3.601389 10.417788 1.547634 13 C 4.644310 3.297044 4.152892 11.783482 1.531778 14 C 2.988674 5.398569 6.898120 10.051475 2.545149 15 C 1.294749 4.942933 6.468695 8.866098 2.533102 16 C 5.509373 4.078713 4.235925 12.894624 2.562437 17 C 5.449872 3.632749 4.539858 12.152324 2.550116 18 C 1.380113 6.082284 7.829516 6.863216 4.398393 19 C 6.835769 4.971767 4.698914 14.187447 3.855052 20 C 6.786994 4.601452 4.976316 13.505044 3.841220 21 C 6.082149 2.198692 1.321003 12.465531 3.526725 22 C 2.314747 6.482523 7.927565 7.765674 4.756228 23 C 7.360143 5.165631 5.030563 14.438596 4.321718 24 C 2.458449 6.848641 8.758776 5.388414 5.515462 25 C 6.518697 1.322225 1.354963 12.060118 4.072522 26 C 3.738026 8.048916 9.870744 4.831503 6.806505 27 C 2.836379 6.658926 8.752476 4.834542 5.568421 28 C 4.875073 8.933319 10.844021 3.508624 7.908352 29 C 4.220651 7.700017 9.833818 3.510802 6.867602 30 C 5.067736 8.777212 10.827040 2.596134 7.934664 31 C 6.472092 9.932699 12.007778 1.157675 9.263655 32 H 3.327948 4.937270 5.916313 10.937770 2.141638 33 H 3.006847 2.718383 4.206236 9.438038 2.157382 34 H 3.968771 3.301610 3.915499 11.020838 2.200229 35 H 2.738798 5.326829 7.091070 9.249826 2.805836 36 H 4.026972 5.484563 6.791600 11.007376 2.764860 37 H 3.217823 6.406401 7.851377 10.085458 3.493748 38 H 3.786502 2.055905 4.156780 9.704282 1.936180 39 H 5.210824 3.594017 4.926236 11.438431 2.719753 40 H 7.578238 5.772059 5.174904 15.036617 4.716179 41 H 7.525480 5.220669 5.626748 13.909467 4.717080 42 H 6.379040 3.225955 2.153001 13.021742 3.915766 43 H 3.357013 7.311805 8.652284 7.729784 5.766779 44 H 7.255076 2.101720 2.149503 12.309355 4.911041 45 H 4.091182 8.448517 10.111701 5.636386 7.096115 46 H 2.459715 5.889069 8.046426 5.656262 4.778702 47 H 5.841219 9.893372 11.741418 3.485127 8.892290 48 H 4.856238 7.842332 10.040215 3.488462 7.199226 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067914 0.000000 15 C 1.507002 2.880427 3.858198 2.488045 0.000000 16 C 3.171039 3.063780 1.393136 3.862197 4.489373 17 C 3.541657 3.664614 1.395375 3.579299 4.885262 18 C 3.669506 4.401286 5.874582 4.267440 2.215917 19 C 4.442845 4.372986 2.449217 4.875426 5.823864 20 C 4.716279 4.820087 2.436296 4.643591 6.140055 21 C 4.798661 2.529243 3.432128 6.006222 5.384724 22 C 3.914214 4.489165 6.154689 4.777220 2.434979 23 C 5.055181 5.077906 2.789943 5.175280 6.508502 24 C 4.935917 5.541416 7.011356 5.306243 3.583362 25 C 5.598205 3.471736 4.012753 6.513958 6.175297 26 C 6.157351 6.691140 8.309984 6.564079 4.720330 27 C 5.214330 5.781962 7.010285 5.352245 4.120680 28 C 7.350062 7.825147 9.412478 7.635537 5.970014 29 C 6.577109 7.061043 8.282999 6.617982 5.506420 30 C 7.530211 7.986230 9.400732 7.658895 6.298234 31 C 8.913864 9.322440 10.708509 8.970386 7.718613 32 H 1.095456 2.815514 2.635176 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633798 34 H 2.720569 1.090066 2.898680 4.204957 3.016085 35 H 2.157289 4.159187 3.523918 1.090369 2.728184 36 H 2.170188 4.240185 2.699538 1.092437 3.442273 37 H 2.162967 4.697368 4.014530 1.092069 2.724491 38 H 3.225057 2.442234 2.695896 3.756334 3.746041 39 H 3.721825 3.918866 2.131424 3.557606 4.902523 40 H 5.163578 5.044021 3.425809 5.672600 6.474498 41 H 5.596005 5.740928 3.423492 5.335049 6.995180 42 H 4.941358 2.862581 3.749769 6.234469 5.516269 43 H 4.949678 5.347208 7.150617 5.826812 3.494812 44 H 6.458219 4.454669 4.800694 7.240617 7.035142 45 H 6.334899 6.869277 8.579234 6.860158 4.840883 46 H 4.563474 5.166503 6.154547 4.605455 3.714915 47 H 8.289811 8.737303 10.402401 8.606088 6.867348 48 H 7.047257 7.494755 8.532618 6.957099 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766025 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394976 4.195773 6.844011 4.125534 4.816360 22 C 6.639129 7.242887 1.368139 7.993688 8.514680 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898996 7.743037 1.474997 9.247834 9.114464 25 C 4.527837 4.169421 7.365607 5.127897 4.803187 26 C 9.115103 9.104217 2.508727 10.477577 10.471187 27 C 8.082053 7.508626 2.482250 9.381049 8.882708 28 C 10.308596 10.096284 3.779179 11.663059 11.475353 29 C 9.404222 8.678853 3.761690 10.685202 10.040847 30 C 10.438470 9.906801 4.267106 11.757767 11.281192 31 C 11.791802 11.131908 5.705548 13.095928 12.495375 32 H 2.764044 3.830452 4.316203 3.979247 4.793518 33 H 4.121998 4.472102 3.631361 5.449171 5.724151 34 H 2.942715 4.213793 4.647508 4.232424 5.214411 35 H 4.574247 3.785105 4.058066 5.594658 4.950638 36 H 3.412988 2.945402 5.332021 4.188509 3.798598 37 H 4.592682 4.580768 4.295313 5.549310 5.534436 38 H 3.968440 2.870967 4.904326 5.021763 4.184541 39 H 3.353083 1.083707 6.545741 3.872542 2.150234 40 H 2.153773 3.871438 8.645625 1.082586 3.412065 41 H 3.837989 2.167713 8.870518 3.398951 1.083164 42 H 3.325110 4.699129 7.065748 3.990002 5.210876 43 H 7.553107 8.277428 2.212197 8.898654 9.537212 44 H 5.402689 4.690327 8.109735 5.874960 5.208094 45 H 9.240996 9.497508 2.735849 10.605854 10.838472 46 H 7.309104 6.540173 2.667728 8.563898 7.903990 47 H 11.246868 11.131131 4.656919 12.609898 12.508633 48 H 9.742276 8.761506 4.632127 10.968195 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814926 0.000000 23 C 4.762553 8.816466 0.000000 24 C 7.899826 2.538232 9.763686 0.000000 25 C 2.088677 7.687373 5.226499 8.133887 0.000000 26 C 8.985675 3.027860 11.067650 1.400670 9.300679 27 C 8.054619 3.765415 9.706145 1.400365 7.938748 28 C 10.054999 4.409331 12.168892 2.421337 10.166360 29 C 9.230027 4.947538 10.940314 2.420662 8.932940 30 C 10.165330 5.206674 12.111586 2.792281 9.999216 31 C 11.424056 6.621080 13.388475 4.230740 11.113262 32 H 4.774788 4.233517 4.826063 5.696569 5.926727 33 H 3.249325 3.803004 6.104449 4.653456 3.886818 34 H 2.645641 4.415165 5.193471 5.933262 4.133565 35 H 6.317835 4.859049 5.719947 4.845703 6.504872 36 H 5.992179 5.799845 4.319990 6.366730 6.458010 37 H 6.879286 4.684980 5.937878 5.333990 7.534754 38 H 3.772079 5.613357 5.072847 5.600864 3.255332 39 H 4.693310 7.213746 3.374146 7.351671 4.260219 40 H 4.572987 8.508069 2.162195 9.974877 5.821319 41 H 5.656989 9.384787 2.140186 9.782840 5.324192 42 H 1.081181 6.834385 4.883703 8.236830 3.149607 43 H 7.532318 1.079745 9.785383 2.942396 8.471190 44 H 3.132567 8.540010 5.760984 8.749198 1.080316 45 H 9.138096 2.733508 11.313525 2.160887 9.675583 46 H 7.405567 4.024595 8.792394 2.144887 7.173912 47 H 10.932630 5.075904 13.164973 3.406416 11.105773 48 H 9.554986 5.889515 11.091885 3.405840 9.031001 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808262 6.144735 8.076390 7.523521 8.388893 33 H 5.760526 4.917456 6.853069 6.159282 7.024196 34 H 6.967818 6.392491 8.195917 7.711665 8.523409 35 H 6.165444 4.640021 7.103111 5.822134 6.956043 36 H 7.644287 6.331747 8.697808 7.564948 8.663210 37 H 6.465392 5.532867 7.557304 6.772904 7.691362 38 H 6.941306 5.232785 7.797621 6.318437 7.526712 39 H 8.742542 6.938322 9.626661 8.016565 9.304291 40 H 11.146374 10.215077 12.380324 11.546060 12.563435 41 H 11.163749 9.421693 12.094713 10.501226 11.793723 42 H 9.252956 8.554384 10.402796 9.785235 10.644375 43 H 2.922139 4.302868 4.253103 5.302099 5.281336 44 H 9.922100 8.409859 10.686320 9.294021 10.398758 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348067 3.339767 0.000000 34 H 9.900851 2.572272 1.783362 0.000000 35 H 8.204488 3.061781 4.242452 4.689391 0.000000 36 H 9.946375 2.508470 4.738242 4.531344 1.778360 37 H 9.003873 2.491294 4.902253 4.834511 1.775070 38 H 8.704701 4.038027 2.551192 3.500765 3.436632 39 H 10.460692 4.280402 4.511958 4.671560 3.440658 40 H 13.928089 4.518464 6.127563 4.698528 6.484043 41 H 12.944112 5.765784 6.580100 6.222929 5.499934 42 H 11.950309 4.682621 3.642104 2.538436 6.704347 43 H 6.624269 5.171126 4.619718 5.177138 5.921567 44 H 11.423804 6.866482 4.775616 5.185165 7.119678 45 H 4.588547 6.831630 5.976328 6.978635 6.622327 46 H 4.604824 5.577366 4.406093 5.887829 3.796930 47 H 2.671638 8.955064 7.753263 9.039963 8.118705 48 H 2.672689 8.057873 6.640607 8.249629 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792833 0.000000 39 H 3.058453 4.609622 2.411441 0.000000 40 H 5.016285 6.225305 5.995517 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217117 6.996840 4.581957 5.353553 4.200171 43 H 6.845619 5.663561 6.590826 8.268690 9.346248 44 H 7.142182 8.295278 3.774003 4.624584 6.596609 45 H 7.947808 6.665727 7.467763 9.247820 11.186732 46 H 5.509383 4.938290 4.305965 5.913610 9.449607 47 H 9.680478 8.464443 8.834272 10.687379 13.290127 48 H 7.817155 7.195437 6.406381 7.993926 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137082 0.000000 43 H 10.426379 7.483045 0.000000 44 H 5.531121 4.165460 9.327003 0.000000 45 H 11.601975 9.282926 2.275951 10.376313 0.000000 46 H 8.397914 7.972738 4.767862 7.614259 4.292868 47 H 13.148667 11.233736 4.712731 11.635785 2.464321 48 H 10.445792 10.201545 6.321611 9.276734 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189792158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000002970 -0.000001660 2 9 -0.000000035 -0.000002297 -0.000000972 3 9 0.000000062 0.000001169 -0.000001162 4 8 -0.000000068 0.000001258 0.000000471 5 7 -0.000000036 -0.000000869 0.000002580 6 7 0.000000266 -0.000000184 -0.000001169 7 7 -0.000000332 0.000000274 0.000003447 8 7 -0.000000276 -0.000001078 0.000004183 9 7 0.000000040 0.000002672 0.000001214 10 6 -0.000000024 -0.000000028 -0.000000158 11 6 0.000000045 -0.000000393 -0.000001746 12 6 -0.000000123 -0.000001286 0.000001092 13 6 0.000000004 0.000000280 -0.000000431 14 6 0.000000197 0.000001050 -0.000002771 15 6 -0.000000179 -0.000001087 -0.000001403 16 6 0.000000094 -0.000000846 -0.000000965 17 6 0.000000125 0.000001831 -0.000000069 18 6 0.000000221 -0.000001051 -0.000000759 19 6 0.000000103 -0.000000608 -0.000001032 20 6 0.000000111 0.000002145 -0.000000506 21 6 -0.000000275 -0.000002127 0.000002802 22 6 -0.000000014 -0.000002624 -0.000001347 23 6 0.000000041 0.000000892 -0.000000877 24 6 -0.000000082 -0.000000298 -0.000000537 25 6 -0.000000220 0.000000074 0.000004024 26 6 -0.000000102 -0.000001108 -0.000000559 27 6 0.000000039 0.000001210 0.000000208 28 6 0.000000124 -0.000000316 -0.000000208 29 6 -0.000000017 0.000002037 0.000000483 30 6 -0.000000005 0.000001220 0.000000464 31 6 -0.000000094 0.000001910 0.000000899 32 1 0.000000170 -0.000001359 -0.000002260 33 1 -0.000000114 -0.000001347 0.000001457 34 1 -0.000000055 -0.000002433 0.000000538 35 1 0.000000181 0.000001917 -0.000002316 36 1 0.000000218 0.000001449 -0.000002989 37 1 0.000000274 0.000000635 -0.000003918 38 1 -0.000000059 0.000001453 0.000001509 39 1 0.000000031 0.000002757 0.000000064 40 1 0.000000045 -0.000001562 -0.000001423 41 1 0.000000066 0.000003296 -0.000000375 42 1 -0.000000174 -0.000003009 0.000002382 43 1 -0.000000037 -0.000003554 -0.000001206 44 1 -0.000000306 0.000001025 0.000005142 45 1 0.000000030 -0.000002272 -0.000000998 46 1 0.000000014 0.000001875 0.000000125 47 1 -0.000000016 -0.000000943 -0.000000204 48 1 0.000000004 0.000003219 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001477 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 0.000000051 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= 9.09D-13 DEPred=-1.94D-11 R=-4.70D-02 Trust test=-4.70D-02 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.26033900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58894 0.41106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 0.00000 1.89678 A36 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0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 -0.00000 0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 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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 0.000005 0.000004 NO Predicted change in Energy=-6.477781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571599 2.611210 2 9 0 -3.549521 -0.897115 1.751080 3 9 0 -6.947298 -0.978513 -1.464764 4 8 0 -0.786411 0.288425 -1.238373 5 7 0 -2.180509 2.002255 0.773479 6 7 0 1.563252 -1.046940 0.241366 7 7 0 -1.974230 2.736708 -0.338712 8 7 0 -3.798846 3.473464 0.762267 9 7 0 8.678215 0.816159 -1.719447 10 6 0 -1.504053 -0.188480 -0.127714 11 6 0 -0.870765 -1.550166 0.279577 12 6 0 -1.369825 0.828198 1.031389 13 6 0 -2.977508 -0.400400 -0.488772 14 6 0 -0.778391 -2.495473 -0.920798 15 6 0 0.492168 -1.365284 0.895439 16 6 0 -3.933658 -0.749678 0.462339 17 6 0 -3.426577 -0.254431 -1.801822 18 6 0 2.659908 -0.941232 1.072559 19 6 0 -5.271458 -0.949366 0.170844 20 6 0 -4.760811 -0.446792 -2.148054 21 6 0 -3.278455 2.444681 1.407129 22 6 0 2.403258 -1.186834 2.393777 23 6 0 -5.659421 -0.790773 -1.151141 24 6 0 3.963365 -0.574837 0.487434 25 6 0 -2.968112 3.607887 -0.299684 26 6 0 5.148912 -0.668144 1.227465 27 6 0 4.018633 -0.123117 -0.836922 28 6 0 6.363535 -0.309323 0.665084 29 6 0 5.229479 0.236641 -1.409422 30 6 0 6.405814 0.145881 -0.657922 31 6 0 7.664662 0.517254 -1.246609 32 1 0 -1.528614 -1.982819 1.041199 33 1 0 -0.322132 1.130782 1.103915 34 1 0 -1.694211 0.405378 1.982305 35 1 0 -0.109021 -2.071975 -1.670131 36 1 0 -1.764326 -2.646637 -1.366332 37 1 0 -0.385604 -3.463932 -0.603908 38 1 0 -1.010270 1.228960 -1.350757 39 1 0 -2.700463 0.008078 -2.562261 40 1 0 -5.980416 -1.215585 0.944471 41 1 0 -5.107682 -0.334453 -3.168007 42 1 0 -3.645415 1.993857 2.318749 43 1 0 3.080920 -1.154975 3.233781 44 1 0 -3.090123 4.364763 -1.060824 45 1 0 5.128711 -1.036423 2.247644 46 1 0 3.098636 -0.057550 -1.406028 47 1 0 7.280437 -0.384459 1.238736 48 1 0 5.271311 0.588751 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541223 4.239943 6.293879 0.000000 5 N 4.970456 3.352051 6.051197 2.988022 0.000000 6 N 2.561594 5.333117 8.680151 3.081192 4.857621 7 N 5.886858 4.478107 6.308903 2.866076 1.348681 8 N 7.036572 4.487970 5.890035 4.818900 2.187143 9 N 9.348777 12.825654 15.730300 9.491527 11.204168 10 C 3.804046 2.866352 5.660457 1.405707 2.463547 11 C 2.836563 3.125305 6.347737 2.385729 3.818254 12 C 3.567250 2.871539 6.372063 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828645 14 C 3.955737 4.168075 6.375929 2.801965 5.006602 15 C 1.746457 4.157711 7.814461 2.987084 4.300977 16 C 5.213298 1.352832 3.584427 3.724948 3.277724 17 C 6.213515 3.612655 3.610177 2.753660 3.643829 18 C 2.536445 6.246547 9.936690 4.327769 5.673025 19 C 6.521844 2.337722 2.341901 4.861447 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603383 21 C 5.810729 3.370368 5.781560 4.225921 1.342661 22 C 1.716613 5.994378 10.117540 5.053997 5.814342 23 C 7.468288 3.589690 1.338742 4.991844 4.858806 24 C 3.983086 7.625229 11.091284 5.126792 6.668614 25 C 7.005994 4.983845 6.182750 4.081640 2.085677 26 C 4.704224 8.717187 12.396077 6.497957 7.813933 27 C 4.970672 8.035782 11.017147 4.839316 6.748330 28 C 6.078994 9.989673 13.496752 7.423084 8.851883 29 C 6.288891 9.399204 12.237384 6.018544 7.924038 30 C 6.759238 10.295622 13.424636 7.217018 8.900561 31 C 8.193567 11.693780 14.689938 8.454174 10.159398 32 H 2.793051 2.401406 6.053975 3.302403 4.046907 33 H 3.272999 3.866165 7.412156 2.532081 2.078995 34 H 3.201769 2.278624 6.433689 3.348216 2.061011 35 H 4.394175 4.992196 6.928193 2.493343 5.182822 36 H 4.823983 3.995749 5.445688 3.096334 5.134608 37 H 3.898085 4.705836 7.069244 3.826667 5.915918 38 H 5.159416 4.537553 6.335158 0.973319 2.545549 39 H 6.413114 4.488339 4.495939 2.344114 3.921002 40 H 6.937537 2.580948 2.606813 5.831341 4.982271 41 H 8.317334 5.190557 2.588443 4.773347 5.437266 42 H 5.662990 2.947738 5.835442 4.871911 2.129291 43 H 2.453563 6.799091 11.075767 6.086035 6.610887 44 H 7.964211 5.983746 6.602392 4.685632 3.126261 45 H 4.431681 8.693543 12.633895 6.992582 8.051796 46 H 4.896167 7.407442 10.088231 3.904023 6.071443 47 H 6.783164 10.854184 14.494490 8.465393 9.768438 48 H 7.114331 9.875739 12.356789 6.181896 8.235040 6 7 8 9 10 6 N 0.000000 7 N 5.212127 0.000000 8 N 7.032602 2.254814 0.000000 9 N 7.611742 10.911898 12.996046 0.000000 10 C 3.206483 2.970238 4.412253 10.354781 0.000000 11 C 2.485787 4.469586 5.834681 10.038855 1.555997 12 C 3.569765 2.425880 3.601389 10.417790 1.547634 13 C 4.644310 3.297048 4.152892 11.783482 1.531778 14 C 2.988673 5.398571 6.898120 10.051475 2.545149 15 C 1.294749 4.942933 6.468695 8.866097 2.533102 16 C 5.509375 4.078716 4.235924 12.894625 2.562437 17 C 5.449870 3.632756 4.539860 12.152322 2.550115 18 C 1.380113 6.082284 7.829517 6.863216 4.398393 19 C 6.835771 4.971770 4.698914 14.187447 3.855052 20 C 6.786993 4.601458 4.976318 13.505042 3.841220 21 C 6.082150 2.198692 1.321003 12.465534 3.526724 22 C 2.314747 6.482521 7.927565 7.765673 4.756227 23 C 7.360143 5.165636 5.030565 14.438595 4.321718 24 C 2.458449 6.848640 8.758777 5.388414 5.515463 25 C 6.518697 1.322225 1.354964 12.060116 4.072524 26 C 3.738026 8.048918 9.870750 4.831503 6.806506 27 C 2.836379 6.658920 8.752472 4.834542 5.568420 28 C 4.875072 8.933322 10.844026 3.508624 7.908354 29 C 4.220652 7.700012 9.833815 3.510802 6.867602 30 C 5.067736 8.777210 10.827042 2.596134 7.934665 31 C 6.472092 9.932698 12.007779 1.157675 9.263655 32 H 3.327948 4.937273 5.916315 10.937770 2.141638 33 H 3.006848 2.718382 4.206236 9.438040 2.157383 34 H 3.968773 3.301610 3.915499 11.020841 2.200229 35 H 2.738798 5.326829 7.091069 9.249825 2.805836 36 H 4.026972 5.484566 6.791601 11.007375 2.764860 37 H 3.217822 6.406403 7.851377 10.085456 3.493748 38 H 3.786501 2.055908 4.156780 9.704282 1.936180 39 H 5.210821 3.594023 4.926239 11.438428 2.719752 40 H 7.578240 5.772062 5.174903 15.036618 4.716180 41 H 7.525478 5.220676 5.626752 13.909464 4.717079 42 H 6.379042 3.225955 2.153002 13.021745 3.915764 43 H 3.357013 7.311802 8.652284 7.729783 5.766779 44 H 7.255076 2.101720 2.149503 12.309352 4.911043 45 H 4.091180 8.448522 10.111711 5.636386 7.096117 46 H 2.459716 5.889059 8.046416 5.656262 4.778700 47 H 5.841218 9.893376 11.741427 3.485127 8.892292 48 H 4.856238 7.842324 10.040208 3.488462 7.199225 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530808 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880427 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862199 4.489374 17 C 3.541656 3.664615 1.395375 3.579296 4.885261 18 C 3.669506 4.401287 5.874582 4.267440 2.215917 19 C 4.442847 4.372987 2.449217 4.875426 5.823866 20 C 4.716278 4.820087 2.436296 4.643589 6.140054 21 C 4.798661 2.529243 3.432127 6.006221 5.384725 22 C 3.914214 4.489165 6.154689 4.777220 2.434979 23 C 5.055182 5.077907 2.789944 5.175279 6.508502 24 C 4.935917 5.541417 7.011356 5.306242 3.583362 25 C 5.598207 3.471736 4.012756 6.513959 6.175297 26 C 6.157351 6.691145 8.309985 6.564076 4.720330 27 C 5.214331 5.781960 7.010284 5.352247 4.120680 28 C 7.350061 7.825151 9.412479 7.635534 5.970014 29 C 6.577110 7.061042 8.282998 6.617983 5.506420 30 C 7.530211 7.986231 9.400732 7.658894 6.298234 31 C 8.913864 9.322441 10.708510 8.970385 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178200 2.633798 34 H 2.720569 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756332 3.746040 39 H 3.721822 3.918867 2.131423 3.557602 4.902521 40 H 5.163580 5.044021 3.425809 5.672601 6.474500 41 H 5.596004 5.740929 3.423491 5.335046 6.995179 42 H 4.941356 2.862580 3.749765 6.234466 5.516270 43 H 4.949678 5.347208 7.150617 5.826813 3.494812 44 H 6.458220 4.454670 4.800699 7.240618 7.035142 45 H 6.334898 6.869283 8.579235 6.860153 4.840882 46 H 4.563476 5.166497 6.154545 4.605459 3.714915 47 H 8.289810 8.737308 10.402402 8.606084 6.867348 48 H 7.047258 7.494752 8.532617 6.957102 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624513 6.766023 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394973 4.195773 6.844013 4.125532 4.816359 22 C 6.639131 7.242886 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612707 1.386834 1.385518 24 C 7.898998 7.743035 1.474997 9.247835 9.114463 25 C 4.527839 4.169426 7.365606 5.127899 4.803193 26 C 9.115105 9.104217 2.508727 10.477579 10.471186 27 C 8.082053 7.508624 2.482250 9.381049 8.882706 28 C 10.308598 10.096283 3.779179 11.663061 11.475352 29 C 9.404222 8.678850 3.761690 10.685202 10.040844 30 C 10.438471 9.906799 4.267105 11.757768 11.281191 31 C 11.791804 11.131906 5.705548 13.095929 12.495373 32 H 2.764047 3.830452 4.316203 3.979250 4.793518 33 H 4.121998 4.472103 3.631362 5.449171 5.724152 34 H 2.942715 4.213794 4.647510 4.232425 5.214412 35 H 4.574248 3.785101 4.058066 5.594658 4.950634 36 H 3.412989 2.945400 5.332021 4.188510 3.798596 37 H 4.592684 4.580766 4.295311 5.549312 5.534434 38 H 3.968440 2.870966 4.904325 5.021762 4.184541 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325105 4.699127 7.065751 3.989996 5.210873 43 H 7.553109 8.277427 2.212197 8.898656 9.537212 44 H 5.402692 4.690334 8.109733 5.874964 5.208102 45 H 9.240999 9.497507 2.735849 10.605856 10.838471 46 H 7.309103 6.540170 2.667728 8.563897 7.903987 47 H 11.246871 11.131130 4.656919 12.609900 12.508632 48 H 9.742275 8.761503 4.632127 10.968194 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762552 8.816467 0.000000 24 C 7.899828 2.538231 9.763686 0.000000 25 C 2.088677 7.687372 5.226503 8.133886 0.000000 26 C 8.985682 3.027861 11.067650 1.400670 9.300683 27 C 8.054616 3.765414 9.706144 1.400365 7.938742 28 C 10.055006 4.409331 12.168892 2.421337 10.166363 29 C 9.230025 4.947538 10.940313 2.420662 8.932935 30 C 10.165333 5.206674 12.111585 2.792281 9.999216 31 C 11.424058 6.621080 13.388474 4.230740 11.113261 32 H 4.774788 4.233518 4.826064 5.696569 5.926729 33 H 3.249326 3.803003 6.104450 4.653457 3.886818 34 H 2.645641 4.415167 5.193472 5.933264 4.133565 35 H 6.317834 4.859049 5.719945 4.845703 6.504872 36 H 5.992177 5.799844 4.319989 6.366730 6.458012 37 H 6.879285 4.684980 5.937878 5.333988 7.534755 38 H 3.772078 5.613356 5.072847 5.600863 3.255333 39 H 4.693311 7.213743 3.374146 7.351668 4.260225 40 H 4.572985 8.508072 2.162195 9.974879 5.821321 41 H 5.656989 9.384786 2.140186 9.782838 5.324198 42 H 1.081181 6.834388 4.883699 8.236834 3.149607 43 H 7.532319 1.079745 9.785384 2.942396 8.471188 44 H 3.132568 8.540007 5.760990 8.749196 1.080316 45 H 9.138107 2.733509 11.313526 2.160887 9.675590 46 H 7.405559 4.024593 8.792392 2.144887 7.173901 47 H 10.932639 5.075904 13.164974 3.406416 11.105779 48 H 9.554981 5.889514 11.091883 3.405840 9.030992 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144736 8.076389 7.523521 8.388893 33 H 5.760531 4.917453 6.853073 6.159281 7.024198 34 H 6.967824 6.392490 8.195922 7.711665 8.523411 35 H 6.165441 4.640023 7.103108 5.822136 6.956042 36 H 7.644284 6.331749 8.697805 7.564950 8.663209 37 H 6.465387 5.532870 7.557299 6.772906 7.691360 38 H 6.941308 5.232782 7.797623 6.318435 7.526712 39 H 8.742539 6.938318 9.626659 8.016562 9.304288 40 H 11.146377 10.215078 12.380327 11.546061 12.563437 41 H 11.163747 9.421690 12.094711 10.501222 11.793720 42 H 9.252964 8.554383 10.402804 9.785235 10.644378 43 H 2.922140 4.302866 4.253104 5.302097 5.281335 44 H 9.922103 8.409852 10.686322 9.294014 10.398756 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348069 3.339767 0.000000 34 H 9.900853 2.572272 1.783362 0.000000 35 H 8.204488 3.061781 4.242452 4.689391 0.000000 36 H 9.946374 2.508470 4.738242 4.531344 1.778360 37 H 9.003870 2.491294 4.902253 4.834512 1.775070 38 H 8.704701 4.038027 2.551194 3.500766 3.436630 39 H 10.460689 4.280401 4.511959 4.671560 3.440653 40 H 13.928090 4.518467 6.127564 4.698529 6.484043 41 H 12.944108 5.765783 6.580101 6.222929 5.499930 42 H 11.950313 4.682620 3.642105 2.538436 6.704344 43 H 6.624268 5.171126 4.619716 5.177139 5.921567 44 H 11.423801 6.866485 4.775616 5.185165 7.119679 45 H 4.588547 6.831628 5.976335 6.978643 6.622323 46 H 4.604824 5.577367 4.406087 5.887825 3.796936 47 H 2.671638 8.955063 7.753269 9.039969 8.118701 48 H 2.672689 8.057874 6.640604 8.249627 6.050704 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058449 4.609618 2.411441 0.000000 40 H 5.016286 6.225308 5.995516 4.955059 0.000000 41 H 4.446376 6.218221 4.747151 2.505785 4.295408 42 H 6.217113 6.996839 4.581957 5.353551 4.200165 43 H 6.845619 5.663561 6.590825 8.268687 9.346252 44 H 7.142185 8.295280 3.774005 4.624592 6.596612 45 H 7.947803 6.665719 7.467767 9.247818 11.186735 46 H 5.509388 4.938296 4.305958 5.913606 9.449607 47 H 9.680474 8.464436 8.834275 10.687377 13.290131 48 H 7.817158 7.195440 6.406377 7.993923 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137079 0.000000 43 H 10.426378 7.483048 0.000000 44 H 5.531130 4.165461 9.326999 0.000000 45 H 11.601973 9.282938 2.275954 10.376319 0.000000 46 H 8.397910 7.972732 4.767860 7.614247 4.292868 47 H 13.148664 11.233746 4.712732 11.635790 2.464321 48 H 10.445788 10.201542 6.321609 9.276724 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891417 0.0619908 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188381172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3363 2819. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 1272. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000165 -0.000003009 -0.000001721 2 9 0.000000036 -0.000002346 -0.000001018 3 9 0.000000026 0.000001172 -0.000001163 4 8 0.000000002 0.000001479 0.000000483 5 7 -0.000000195 -0.000001004 0.000002319 6 7 0.000000294 -0.000000123 -0.000001208 7 7 -0.000000225 0.000000129 0.000003329 8 7 -0.000000427 -0.000001191 0.000004104 9 7 0.000000057 0.000002644 0.000001203 10 6 -0.000000122 0.000000003 -0.000000130 11 6 0.000000037 -0.000000357 -0.000001740 12 6 -0.000000131 -0.000001306 0.000001034 13 6 -0.000000082 0.000000307 -0.000000357 14 6 0.000000170 0.000000996 -0.000002793 15 6 -0.000000242 -0.000001116 -0.000001280 16 6 0.000000143 -0.000000794 -0.000000998 17 6 0.000000151 0.000001832 -0.000000055 18 6 0.000000259 -0.000001085 -0.000000661 19 6 0.000000116 -0.000000624 -0.000001017 20 6 0.000000098 0.000002158 -0.000000537 21 6 -0.000000054 -0.000001955 0.000003004 22 6 -0.000000018 -0.000002600 -0.000001369 23 6 0.000000057 0.000000887 -0.000000871 24 6 -0.000000115 -0.000000303 -0.000000558 25 6 -0.000000134 0.000000079 0.000004213 26 6 -0.000000050 -0.000001049 -0.000000558 27 6 0.000000073 0.000001192 0.000000145 28 6 0.000000093 -0.000000224 -0.000000268 29 6 0.000000092 0.000001964 0.000000547 30 6 0.000000081 0.000001246 0.000000390 31 6 -0.000000306 0.000001895 0.000001003 32 1 0.000000147 -0.000001358 -0.000002225 33 1 -0.000000133 -0.000001327 0.000001428 34 1 -0.000000048 -0.000002446 0.000000535 35 1 0.000000186 0.000001912 -0.000002303 36 1 0.000000236 0.000001443 -0.000002987 37 1 0.000000270 0.000000632 -0.000003914 38 1 -0.000000033 0.000001451 0.000001530 39 1 -0.000000006 0.000002763 0.000000072 40 1 0.000000048 -0.000001572 -0.000001418 41 1 0.000000055 0.000003308 -0.000000386 42 1 -0.000000197 -0.000002973 0.000002390 43 1 -0.000000035 -0.000003562 -0.000001216 44 1 -0.000000327 0.000000992 0.000005130 45 1 0.000000024 -0.000002240 -0.000000959 46 1 0.000000024 0.000001825 0.000000099 47 1 -0.000000047 -0.000000909 -0.000000179 48 1 -0.000000011 0.000003164 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000060 Search for a local minimum. Step number 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= 1.14D-11 DEPred=-6.48D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.19180019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48580 0.51420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.653322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571594 2.611208 2 9 0 -3.549517 -0.897123 1.751079 3 9 0 -6.947298 -0.978515 -1.464760 4 8 0 -0.786412 0.288430 -1.238374 5 7 0 -2.180513 2.002256 0.773479 6 7 0 1.563254 -1.046938 0.241365 7 7 0 -1.974239 2.736707 -0.338713 8 7 0 -3.798854 3.473460 0.762269 9 7 0 8.678221 0.816147 -1.719446 10 6 0 -1.504053 -0.188477 -0.127715 11 6 0 -0.870764 -1.550163 0.279574 12 6 0 -1.369826 0.828200 1.031389 13 6 0 -2.977508 -0.400399 -0.488772 14 6 0 -0.778388 -2.495468 -0.920802 15 6 0 0.492169 -1.365281 0.895437 16 6 0 -3.933656 -0.749681 0.462338 17 6 0 -3.426580 -0.254425 -1.801821 18 6 0 2.659910 -0.941230 1.072559 19 6 0 -5.271456 -0.949371 0.170845 20 6 0 -4.760814 -0.446787 -2.148051 21 6 0 -3.278459 2.444679 1.407132 22 6 0 2.403257 -1.186830 2.393776 23 6 0 -5.659422 -0.790774 -1.151138 24 6 0 3.963367 -0.574836 0.487434 25 6 0 -2.968123 3.607884 -0.299683 26 6 0 5.148913 -0.668139 1.227468 27 6 0 4.018637 -0.123124 -0.836923 28 6 0 6.363536 -0.309321 0.665087 29 6 0 5.229485 0.236631 -1.409424 30 6 0 6.405818 0.145875 -0.657921 31 6 0 7.664667 0.517244 -1.246608 32 1 0 -1.528612 -1.982818 1.041196 33 1 0 -0.322134 1.130786 1.103914 34 1 0 -1.694211 0.405379 1.982304 35 1 0 -0.109018 -2.071969 -1.670134 36 1 0 -1.764323 -2.646633 -1.366337 37 1 0 -0.385600 -3.463928 -0.603912 38 1 0 -1.010273 1.228965 -1.350757 39 1 0 -2.700467 0.008088 -2.562260 40 1 0 -5.980412 -1.215595 0.944472 41 1 0 -5.107686 -0.334445 -3.168004 42 1 0 -3.645415 1.993856 2.318753 43 1 0 3.080919 -1.154972 3.233781 44 1 0 -3.090137 4.364759 -1.060825 45 1 0 5.128710 -1.036413 2.247649 46 1 0 3.098642 -0.057560 -1.406032 47 1 0 7.280438 -0.384454 1.238741 48 1 0 5.271318 0.588735 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430961 0.000000 3 F 8.725205 4.679013 0.000000 4 O 4.541223 4.239943 6.293880 0.000000 5 N 4.970454 3.352054 6.051194 2.988021 0.000000 6 N 2.561594 5.333114 8.680152 3.081195 4.857625 7 N 5.886858 4.478108 6.308897 2.866075 1.348681 8 N 7.036570 4.487974 5.890030 4.818900 2.187143 9 N 9.348777 12.825654 15.730306 9.491533 11.204179 10 C 3.804045 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347736 2.385729 3.818254 12 C 3.567248 2.871540 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168071 6.375931 2.801964 5.006602 15 C 1.746457 4.157706 7.814461 2.987086 4.300977 16 C 5.213294 1.352832 3.584427 3.724948 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246544 9.936691 4.327772 5.673028 19 C 6.521840 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603379 21 C 5.810726 3.370373 5.781558 4.225921 1.342661 22 C 1.716613 5.994373 10.117539 5.053999 5.814343 23 C 7.468286 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625227 11.091286 5.126796 6.668619 25 C 7.005993 4.983847 6.182742 4.081639 2.085677 26 C 4.704224 8.717183 12.396078 6.497960 7.813936 27 C 4.970672 8.035782 11.017151 4.839322 6.748341 28 C 6.078994 9.989671 13.496755 7.423088 8.851888 29 C 6.288891 9.399204 12.237389 6.018551 7.924050 30 C 6.759238 10.295621 13.424640 7.217023 8.900570 31 C 8.193567 11.693779 14.689943 8.454180 10.159408 32 H 2.793051 2.401400 6.053974 3.302403 4.046907 33 H 3.272999 3.866166 7.412155 2.532081 2.078995 34 H 3.201766 2.278626 6.433688 3.348215 2.061011 35 H 4.394175 4.992193 6.928196 2.493343 5.182822 36 H 4.823984 3.995745 5.445690 3.096333 5.134607 37 H 3.898087 4.705831 7.069245 3.826667 5.915918 38 H 5.159415 4.537554 6.335159 0.973319 2.545549 39 H 6.413116 4.488339 4.495939 2.344115 3.920997 40 H 6.937531 2.580948 2.606813 5.831341 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437261 42 H 5.662986 2.947746 5.835443 4.871912 2.129291 43 H 2.453563 6.799086 11.075765 6.086036 6.610888 44 H 7.964210 5.983747 6.602381 4.685630 3.126261 45 H 4.431680 8.693538 12.633895 6.992584 8.051796 46 H 4.896167 7.407444 10.088237 3.904031 6.071457 47 H 6.783163 10.854181 14.494492 8.465396 9.768441 48 H 7.114331 9.875741 12.356796 6.181904 8.235054 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032605 2.254814 0.000000 9 N 7.611742 10.911914 12.996061 0.000000 10 C 3.206485 2.970236 4.412252 10.354785 0.000000 11 C 2.485787 4.469585 5.834680 10.038855 1.555997 12 C 3.569767 2.425880 3.601389 10.417797 1.547634 13 C 4.644312 3.297044 4.152890 11.783486 1.531777 14 C 2.988672 5.398569 6.898119 10.051471 2.545149 15 C 1.294750 4.942934 6.468695 8.866097 2.533103 16 C 5.509375 4.078714 4.235924 12.894628 2.562437 17 C 5.449874 3.632747 4.539854 12.152329 2.550115 18 C 1.380113 6.082289 7.829521 6.863216 4.398395 19 C 6.835771 4.971767 4.698912 14.187450 3.855052 20 C 6.786996 4.601450 4.976311 13.505049 3.841220 21 C 6.082153 2.198692 1.321003 12.465544 3.526725 22 C 2.314747 6.482524 7.927566 7.765673 4.756228 23 C 7.360145 5.165630 5.030560 14.438600 4.321718 24 C 2.458449 6.848649 8.758784 5.388414 5.515466 25 C 6.518702 1.322225 1.354964 12.060134 4.072522 26 C 3.738026 8.048925 9.870754 4.831503 6.806508 27 C 2.836379 6.658935 8.752485 4.834542 5.568425 28 C 4.875072 8.933331 10.844033 3.508624 7.908356 29 C 4.220651 7.700028 9.833830 3.510802 6.867607 30 C 5.067735 8.777224 10.827054 2.596134 7.934669 31 C 6.472091 9.932713 12.007793 1.157675 9.263659 32 H 3.327948 4.937271 5.916313 10.937769 2.141638 33 H 3.006852 2.718383 4.206237 9.438048 2.157383 34 H 3.968775 3.301610 3.915499 11.020845 2.200229 35 H 2.738797 5.326828 7.091068 9.249822 2.805836 36 H 4.026971 5.484562 6.791599 11.007372 2.764860 37 H 3.217820 6.406401 7.851376 10.085450 3.493748 38 H 3.786506 2.055906 4.156780 9.704291 1.936180 39 H 5.210826 3.594014 4.926231 11.438437 2.719753 40 H 7.578239 5.772060 5.174904 15.036620 4.716179 41 H 7.525483 5.220666 5.626742 13.909472 4.717079 42 H 6.379044 3.225955 2.153002 13.021753 3.915765 43 H 3.357013 7.311805 8.652285 7.729784 5.766779 44 H 7.255081 2.101720 2.149503 12.309374 4.911040 45 H 4.091181 8.448525 10.111711 5.636386 7.096118 46 H 2.459715 5.889076 8.046432 5.656262 4.778706 47 H 5.841218 9.893384 11.741432 3.485127 8.892294 48 H 4.856238 7.842343 10.040227 3.488462 7.199231 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067914 0.000000 15 C 1.507002 2.880428 3.858198 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862197 4.489372 17 C 3.541657 3.664613 1.395375 3.579300 4.885263 18 C 3.669507 4.401289 5.874584 4.267439 2.215918 19 C 4.442845 4.372987 2.449217 4.875425 5.823864 20 C 4.716279 4.820086 2.436296 4.643592 6.140055 21 C 4.798661 2.529243 3.432127 6.006221 5.384725 22 C 3.914215 4.489165 6.154689 4.777220 2.434979 23 C 5.055181 5.077906 2.789943 5.175281 6.508502 24 C 4.935918 5.541421 7.011359 5.306241 3.583362 25 C 5.598205 3.471736 4.012751 6.513957 6.175297 26 C 6.157351 6.691146 8.309987 6.564076 4.720330 27 C 5.214331 5.781967 7.010288 5.352243 4.120680 28 C 7.350061 7.825153 9.412481 7.635533 5.970014 29 C 6.577110 7.061050 8.283003 6.617979 5.506420 30 C 7.530211 7.986237 9.400736 7.658891 6.298235 31 C 8.913864 9.322447 10.708514 8.970382 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118054 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720570 1.090066 2.898680 4.204958 3.016085 35 H 2.157289 4.159187 3.523918 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756332 3.746042 39 H 3.721825 3.918865 2.131423 3.557607 4.902524 40 H 5.163578 5.044022 3.425809 5.672599 6.474497 41 H 5.596006 5.740927 3.423491 5.335050 6.995181 42 H 4.941357 2.862580 3.749767 6.234468 5.516269 43 H 4.949678 5.347208 7.150617 5.826813 3.494812 44 H 6.458218 4.454669 4.800693 7.240615 7.035142 45 H 6.334898 6.869282 8.579235 6.860155 4.840882 46 H 4.563475 5.166507 6.154551 4.605454 3.714915 47 H 8.289811 8.737310 10.402404 8.606084 6.867348 48 H 7.047258 7.494762 8.532623 6.957097 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624513 6.766026 0.000000 19 C 1.383674 2.788894 7.982463 0.000000 20 C 2.755008 1.391783 8.104563 2.427061 0.000000 21 C 3.394976 4.195770 6.844015 4.125533 4.816356 22 C 6.639128 7.242887 1.368139 7.993688 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898998 7.743039 1.474997 9.247836 9.114467 25 C 4.527837 4.169416 7.365612 5.127896 4.803182 26 C 9.115104 9.104220 2.508727 10.477578 10.471189 27 C 8.082056 7.508630 2.482250 9.381051 8.882712 28 C 10.308598 10.096287 3.779179 11.663061 11.475356 29 C 9.404225 8.678857 3.761690 10.685205 10.040851 30 C 10.438473 9.906805 4.267105 11.757770 11.281197 31 C 11.791806 11.131913 5.705548 13.095931 12.495380 32 H 2.764043 3.830452 4.316203 3.979247 4.793518 33 H 4.121998 4.472101 3.631365 5.449171 5.724150 34 H 2.942715 4.213793 4.647511 4.232425 5.214411 35 H 4.574247 3.785105 4.058065 5.594658 4.950639 36 H 3.412987 2.945403 5.332021 4.188509 3.798599 37 H 4.592682 4.580769 4.295310 5.549310 5.534437 38 H 3.968441 2.870965 4.904329 5.021763 4.184540 39 H 3.353083 1.083707 6.545744 3.872541 2.150234 40 H 2.153773 3.871438 8.645626 1.082586 3.412065 41 H 3.837988 2.167713 8.870519 3.398951 1.083164 42 H 3.325110 4.699126 7.065752 3.990001 5.210873 43 H 7.553106 8.277428 2.212197 8.898653 9.537212 44 H 5.402689 4.690323 8.109740 5.874959 5.208089 45 H 9.240997 9.497510 2.735849 10.605854 10.838474 46 H 7.309107 6.540177 2.667728 8.563901 7.903994 47 H 11.246870 11.131134 4.656919 12.609900 12.508636 48 H 9.742280 8.761511 4.632127 10.968199 10.089488 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762551 8.816466 0.000000 24 C 7.899833 2.538231 9.763688 0.000000 25 C 2.088677 7.687375 5.226496 8.133895 0.000000 26 C 8.985684 3.027860 11.067652 1.400670 9.300690 27 C 8.054627 3.765414 9.706149 1.400365 7.938757 28 C 10.055010 4.409331 12.168895 2.421337 10.166373 29 C 9.230036 4.947538 10.940318 2.420662 8.932953 30 C 10.165341 5.206674 12.111589 2.792281 9.999230 31 C 11.424068 6.621080 13.388479 4.230740 11.113277 32 H 4.774788 4.233517 4.826063 5.696569 5.926727 33 H 3.249325 3.803005 6.104449 4.653462 3.886819 34 H 2.645640 4.415165 5.193471 5.933266 4.133565 35 H 6.317834 4.859050 5.719948 4.845701 6.504870 36 H 5.992178 5.799845 4.319991 6.366729 6.458008 37 H 6.879285 4.684980 5.937879 5.333985 7.534753 38 H 3.772079 5.613358 5.072847 5.600869 3.255332 39 H 4.693307 7.213746 3.374146 7.351675 4.260214 40 H 4.572987 8.508068 2.162195 9.974878 5.821319 41 H 5.656985 9.384788 2.140186 9.782843 5.324186 42 H 1.081181 6.834386 4.883700 8.236836 3.149607 43 H 7.532318 1.079745 9.785383 2.942396 8.471191 44 H 3.132568 8.540011 5.760980 8.749207 1.080316 45 H 9.138104 2.733508 11.313526 2.160887 9.675592 46 H 7.405573 4.024594 8.792397 2.144887 7.173919 47 H 10.932641 5.075904 13.164976 3.406416 11.105787 48 H 9.554996 5.889514 11.091889 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523521 8.388892 33 H 5.760534 4.917462 6.853077 6.159290 7.024204 34 H 6.967823 6.392495 8.195923 7.711670 8.523415 35 H 6.165442 4.640019 7.103108 5.822131 6.956040 36 H 7.644285 6.331746 8.697804 7.564946 8.663207 37 H 6.465386 5.532863 7.557297 6.772898 7.691355 38 H 6.941313 5.232792 7.797629 6.318445 7.526720 39 H 8.742545 6.938326 9.626665 8.016570 9.304296 40 H 11.146375 10.215080 12.380325 11.546063 12.563437 41 H 11.163752 9.421697 12.094717 10.501230 11.793727 42 H 9.252963 8.554391 10.402805 9.785244 10.644384 43 H 2.922139 4.302867 4.253104 5.302098 5.281335 44 H 9.922111 8.409869 10.686334 9.294034 10.398773 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348076 3.339768 0.000000 34 H 9.900858 2.572273 1.783362 0.000000 35 H 8.204485 3.061781 4.242452 4.689391 0.000000 36 H 9.946371 2.508470 4.738242 4.531345 1.778360 37 H 9.003865 2.491294 4.902254 4.834512 1.775070 38 H 8.704710 4.038027 2.551193 3.500766 3.436630 39 H 10.460697 4.280403 4.511957 4.671559 3.440659 40 H 13.928092 4.518463 6.127564 4.698529 6.484042 41 H 12.944116 5.765784 6.580099 6.222928 5.499936 42 H 11.950319 4.682621 3.642104 2.538436 6.704346 43 H 6.624269 5.171125 4.619717 5.177138 5.921568 44 H 11.423821 6.866482 4.775617 5.185165 7.119676 45 H 4.588547 6.831628 5.976334 6.978640 6.622325 46 H 4.604824 5.577367 4.406098 5.887833 3.796929 47 H 2.671638 8.955063 7.753272 9.039969 8.118701 48 H 2.672688 8.057873 6.640615 8.249634 6.050698 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948302 4.792831 0.000000 39 H 3.058455 4.609624 2.411439 0.000000 40 H 5.016285 6.225305 5.995517 4.955059 0.000000 41 H 4.446381 6.218226 4.747150 2.505785 4.295408 42 H 6.217116 6.996840 4.581958 5.353550 4.200170 43 H 6.845619 5.663561 6.590827 8.268690 9.346247 44 H 7.142180 8.295277 3.774003 4.624579 6.596609 45 H 7.947805 6.665721 7.467769 9.247823 11.186732 46 H 5.509383 4.938287 4.305971 5.913615 9.449610 47 H 9.680474 8.464435 8.834280 10.687383 13.290129 48 H 7.817153 7.195431 6.406389 7.993932 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137078 0.000000 43 H 10.426379 7.483045 0.000000 44 H 5.531114 4.165461 9.327004 0.000000 45 H 11.601977 9.282933 2.275952 10.376324 0.000000 46 H 8.397918 7.972743 4.767861 7.614267 4.292868 47 H 13.148670 11.233746 4.712732 11.635800 2.464321 48 H 10.445797 10.201554 6.321610 9.276748 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188175096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3123 1905. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2828 2480. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000068 -0.000003009 -0.000001627 2 9 0.000000016 -0.000002306 -0.000000953 3 9 0.000000150 0.000001183 -0.000001141 4 8 -0.000000014 0.000001339 0.000000483 5 7 -0.000000109 -0.000001004 0.000002456 6 7 -0.000000113 -0.000000255 -0.000001058 7 7 -0.000000207 0.000000287 0.000003238 8 7 -0.000000275 -0.000001255 0.000004145 9 7 -0.000000085 0.000002627 0.000001263 10 6 0.000000079 0.000000017 -0.000000181 11 6 0.000000148 -0.000000415 -0.000001652 12 6 -0.000000125 -0.000001353 0.000001016 13 6 0.000000101 0.000000359 -0.000000350 14 6 0.000000232 0.000001024 -0.000002811 15 6 0.000000235 -0.000000946 -0.000001613 16 6 -0.000000014 -0.000000869 -0.000000781 17 6 -0.000000027 0.000001839 -0.000000314 18 6 -0.000000041 -0.000001076 -0.000001038 19 6 0.000000029 -0.000000598 -0.000001103 20 6 0.000000067 0.000002112 -0.000000464 21 6 -0.000000368 -0.000001898 0.000002902 22 6 -0.000000014 -0.000002645 -0.000001116 23 6 0.000000041 0.000000901 -0.000000940 24 6 0.000000093 -0.000000301 -0.000000443 25 6 -0.000000195 0.000000105 0.000004226 26 6 0.000000012 -0.000001103 -0.000000538 27 6 -0.000000018 0.000001257 0.000000064 28 6 -0.000000003 -0.000000370 -0.000000049 29 6 -0.000000066 0.000002044 0.000000433 30 6 -0.000000070 0.000001202 0.000000478 31 6 0.000000201 0.000002018 0.000000771 32 1 0.000000109 -0.000001376 -0.000002215 33 1 -0.000000105 -0.000001338 0.000001433 34 1 -0.000000079 -0.000002473 0.000000579 35 1 0.000000156 0.000001900 -0.000002273 36 1 0.000000193 0.000001439 -0.000003003 37 1 0.000000253 0.000000665 -0.000003918 38 1 -0.000000068 0.000001478 0.000001544 39 1 0.000000046 0.000002752 0.000000069 40 1 0.000000066 -0.000001553 -0.000001418 41 1 0.000000087 0.000003287 -0.000000340 42 1 -0.000000178 -0.000003004 0.000002377 43 1 0.000000035 -0.000003554 -0.000001118 44 1 -0.000000296 0.000000991 0.000005157 45 1 0.000000023 -0.000002260 -0.000001016 46 1 0.000000007 0.000001854 0.000000126 47 1 0.000000016 -0.000000935 -0.000000199 48 1 0.000000009 0.000003217 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001476 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 0.000000035 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= -9.09D-12 DEPred=-6.65D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.96241766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60751 0.39249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 -0.00000 0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 0.00000 -0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 0.00000 -0.00000 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0.00000 -0.80308 D7 1.32071 -0.00000 0.00000 0.00000 0.00000 1.32071 D8 3.02904 0.00000 0.00000 -0.00000 -0.00000 3.02904 D9 0.01517 0.00000 0.00000 -0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 -0.00000 -0.00000 -0.00000 -1.02209 D11 1.05277 -0.00000 -0.00000 -0.00000 -0.00000 1.05277 D12 3.12416 -0.00000 -0.00000 -0.00000 -0.00000 3.12416 D13 1.96263 -0.00000 -0.00000 -0.00000 -0.00000 1.96263 D14 -2.24569 -0.00000 -0.00000 -0.00000 -0.00000 -2.24569 D15 -0.17430 -0.00000 -0.00000 -0.00000 -0.00000 -0.17430 D16 -0.02115 -0.00000 -0.00000 0.00000 -0.00000 -0.02115 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01888 0.00000 -0.00000 0.00000 0.00000 -3.01888 D19 0.12804 0.00000 -0.00000 0.00000 0.00000 0.12804 D20 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 -0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 0.00000 -3.13415 D24 -0.00477 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12533 D87 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D88 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D89 -2.95276 0.00000 0.00000 -0.00000 0.00000 -2.95276 D90 0.18919 0.00000 0.00000 -0.00000 0.00000 0.18919 D91 0.19860 0.00000 0.00000 -0.00000 0.00000 0.19860 D92 -2.94263 0.00000 0.00000 -0.00000 0.00000 -2.94263 D93 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 -0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12280 0.00000 -0.00000 0.00000 0.00000 3.12280 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.205109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571592 2.611210 2 9 0 -3.549519 -0.897122 1.751079 3 9 0 -6.947297 -0.978516 -1.464764 4 8 0 -0.786411 0.288430 -1.238372 5 7 0 -2.180514 2.002255 0.773480 6 7 0 1.563254 -1.046938 0.241365 7 7 0 -1.974237 2.736708 -0.338711 8 7 0 -3.798854 3.473459 0.762268 9 7 0 8.678220 0.816146 -1.719448 10 6 0 -1.504053 -0.188478 -0.127714 11 6 0 -0.870764 -1.550163 0.279575 12 6 0 -1.369827 0.828199 1.031390 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778388 -2.495468 -0.920801 15 6 0 0.492169 -1.365280 0.895438 16 6 0 -3.933657 -0.749681 0.462338 17 6 0 -3.426578 -0.254426 -1.801821 18 6 0 2.659910 -0.941230 1.072559 19 6 0 -5.271457 -0.949371 0.170843 20 6 0 -4.760812 -0.446788 -2.148053 21 6 0 -3.278460 2.444678 1.407132 22 6 0 2.403258 -1.186829 2.393777 23 6 0 -5.659421 -0.790774 -1.151140 24 6 0 3.963367 -0.574836 0.487434 25 6 0 -2.968121 3.607885 -0.299682 26 6 0 5.148913 -0.668140 1.227467 27 6 0 4.018637 -0.123123 -0.836924 28 6 0 6.363536 -0.309322 0.665085 29 6 0 5.229484 0.236631 -1.409424 30 6 0 6.405817 0.145874 -0.657923 31 6 0 7.664666 0.517244 -1.246610 32 1 0 -1.528612 -1.982818 1.041197 33 1 0 -0.322135 1.130785 1.103917 34 1 0 -1.694213 0.405378 1.982305 35 1 0 -0.109019 -2.071969 -1.670132 36 1 0 -1.764323 -2.646633 -1.366335 37 1 0 -0.385600 -3.463928 -0.603911 38 1 0 -1.010272 1.228965 -1.350755 39 1 0 -2.700465 0.008087 -2.562260 40 1 0 -5.980413 -1.215594 0.944470 41 1 0 -5.107684 -0.334446 -3.168006 42 1 0 -3.645419 1.993853 2.318751 43 1 0 3.080919 -1.154970 3.233781 44 1 0 -3.090134 4.364760 -1.060823 45 1 0 5.128710 -1.036414 2.247648 46 1 0 3.098641 -0.057559 -1.406032 47 1 0 7.280438 -0.384455 1.238739 48 1 0 5.271317 0.588736 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541221 4.239943 6.293880 0.000000 5 N 4.970453 3.352054 6.051195 2.988021 0.000000 6 N 2.561594 5.333116 8.680152 3.081194 4.857625 7 N 5.886856 4.478108 6.308899 2.866075 1.348681 8 N 7.036569 4.487973 5.890029 4.818899 2.187143 9 N 9.348777 12.825656 15.730304 9.491531 11.204180 10 C 3.804044 2.866351 5.660457 1.405707 2.463546 11 C 2.836563 3.125302 6.347737 2.385729 3.818254 12 C 3.567247 2.871540 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955739 4.168071 6.375930 2.801965 5.006602 15 C 1.746457 4.157708 7.814461 2.987085 4.300977 16 C 5.213295 1.352832 3.584427 3.724949 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246546 9.936691 4.327770 5.673028 19 C 6.521842 2.337722 2.341901 4.861447 4.316155 20 C 7.363718 4.107707 2.351667 4.142936 4.603380 21 C 5.810726 3.370371 5.781557 4.225921 1.342661 22 C 1.716613 5.994375 10.117539 5.053997 5.814342 23 C 7.468287 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625229 11.091286 5.126795 6.668620 25 C 7.005991 4.983847 6.182744 4.081639 2.085677 26 C 4.704224 8.717185 12.396078 6.497959 7.813937 27 C 4.970672 8.035783 11.017150 4.839321 6.748341 28 C 6.078994 9.989672 13.496754 7.423087 8.851889 29 C 6.288891 9.399206 12.237387 6.018549 7.924050 30 C 6.759238 10.295623 13.424639 7.217022 8.900570 31 C 8.193567 11.693781 14.689941 8.454179 10.159409 32 H 2.793051 2.401402 6.053975 3.302403 4.046907 33 H 3.272997 3.866165 7.412156 2.532081 2.078995 34 H 3.201766 2.278625 6.433688 3.348215 2.061011 35 H 4.394176 4.992193 6.928194 2.493344 5.182822 36 H 4.823984 3.995745 5.445689 3.096334 5.134607 37 H 3.898087 4.705831 7.069244 3.826667 5.915917 38 H 5.159413 4.537554 6.335159 0.973319 2.545549 39 H 6.413115 4.488339 4.495939 2.344115 3.920998 40 H 6.937533 2.580948 2.606813 5.831342 4.982271 41 H 8.317334 5.190557 2.588443 4.773349 5.437262 42 H 5.662987 2.947743 5.835441 4.871912 2.129291 43 H 2.453563 6.799088 11.075766 6.086034 6.610887 44 H 7.964208 5.983747 6.602384 4.685630 3.126261 45 H 4.431680 8.693540 12.633895 6.992583 8.051797 46 H 4.896167 7.407445 10.088235 3.904030 6.071456 47 H 6.783163 10.854183 14.494491 8.465395 9.768442 48 H 7.114331 9.875742 12.356793 6.181903 8.235054 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032605 2.254814 0.000000 9 N 7.611742 10.911912 12.996062 0.000000 10 C 3.206485 2.970236 4.412252 10.354785 0.000000 11 C 2.485787 4.469585 5.834680 10.038855 1.555997 12 C 3.569768 2.425880 3.601389 10.417798 1.547634 13 C 4.644311 3.297045 4.152889 11.783486 1.531777 14 C 2.988672 5.398570 6.898118 10.051471 2.545149 15 C 1.294749 4.942933 6.468695 8.866097 2.533102 16 C 5.509375 4.078714 4.235923 12.894628 2.562437 17 C 5.449873 3.632750 4.539854 12.152327 2.550115 18 C 1.380113 6.082288 7.829521 6.863216 4.398395 19 C 6.835771 4.971768 4.698911 14.187450 3.855052 20 C 6.786995 4.601452 4.976311 13.505046 3.841220 21 C 6.082154 2.198692 1.321003 12.465545 3.526724 22 C 2.314747 6.482522 7.927566 7.765673 4.756227 23 C 7.360144 5.165632 5.030559 14.438598 4.321718 24 C 2.458449 6.848648 8.758784 5.388414 5.515465 25 C 6.518701 1.322225 1.354964 12.060133 4.072522 26 C 3.738026 8.048923 9.870755 4.831503 6.806508 27 C 2.836379 6.658933 8.752485 4.834542 5.568424 28 C 4.875072 8.933329 10.844034 3.508624 7.908356 29 C 4.220651 7.700026 9.833829 3.510802 6.867606 30 C 5.067736 8.777222 10.827054 2.596134 7.934668 31 C 6.472091 9.932711 12.007793 1.157675 9.263659 32 H 3.327948 4.937271 5.916313 10.937769 2.141638 33 H 3.006853 2.718383 4.206237 9.438049 2.157383 34 H 3.968776 3.301610 3.915499 11.020847 2.200229 35 H 2.738796 5.326828 7.091068 9.249822 2.805836 36 H 4.026971 5.484564 6.791598 11.007372 2.764860 37 H 3.217819 6.406402 7.851375 10.085449 3.493748 38 H 3.786504 2.055906 4.156779 9.704289 1.936180 39 H 5.210825 3.594016 4.926231 11.438434 2.719753 40 H 7.578240 5.772061 5.174903 15.036621 4.716179 41 H 7.525481 5.220669 5.626743 13.909469 4.717079 42 H 6.379045 3.225955 2.153002 13.021756 3.915764 43 H 3.357013 7.311803 8.652284 7.729784 5.766778 44 H 7.255080 2.101720 2.149503 12.309371 4.911041 45 H 4.091181 8.448524 10.111712 5.636386 7.096118 46 H 2.459716 5.889074 8.046431 5.656262 4.778705 47 H 5.841218 9.893382 11.741433 3.485127 8.892293 48 H 4.856238 7.842341 10.040226 3.488462 7.199230 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899694 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862197 4.489373 17 C 3.541657 3.664614 1.395375 3.579299 4.885262 18 C 3.669506 4.401290 5.874583 4.267439 2.215918 19 C 4.442845 4.372987 2.449217 4.875425 5.823865 20 C 4.716279 4.820086 2.436296 4.643591 6.140055 21 C 4.798660 2.529243 3.432125 6.006220 5.384725 22 C 3.914215 4.489165 6.154689 4.777220 2.434979 23 C 5.055181 5.077907 2.789943 5.175280 6.508502 24 C 4.935917 5.541421 7.011358 5.306241 3.583362 25 C 5.598205 3.471736 4.012752 6.513957 6.175297 26 C 6.157351 6.691147 8.309987 6.564075 4.720330 27 C 5.214331 5.781968 7.010287 5.352243 4.120680 28 C 7.350061 7.825154 9.412480 7.635533 5.970014 29 C 6.577110 7.061050 8.283002 6.617979 5.506420 30 C 7.530211 7.986238 9.400735 7.658891 6.298235 31 C 8.913864 9.322448 10.708513 8.970382 7.718613 32 H 1.095456 2.815515 2.635176 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178201 2.633799 34 H 2.720569 1.090066 2.898680 4.204958 3.016086 35 H 2.157289 4.159187 3.523917 1.090369 2.728184 36 H 2.170188 4.240186 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442234 2.695896 3.756333 3.746041 39 H 3.721825 3.918866 2.131424 3.557606 4.902523 40 H 5.163578 5.044021 3.425809 5.672599 6.474499 41 H 5.596005 5.740928 3.423491 5.335049 6.995180 42 H 4.941356 2.862580 3.749765 6.234467 5.516270 43 H 4.949678 5.347207 7.150617 5.826813 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035142 45 H 6.334898 6.869283 8.579235 6.860155 4.840882 46 H 4.563475 5.166507 6.154550 4.605454 3.714915 47 H 8.289810 8.737311 10.402403 8.606083 6.867348 48 H 7.047258 7.494762 8.532622 6.957097 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624513 6.766025 0.000000 19 C 1.383674 2.788894 7.982464 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394974 4.195769 6.844016 4.125532 4.816355 22 C 6.639129 7.242887 1.368139 7.993689 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898998 7.743038 1.474997 9.247836 9.114465 25 C 4.527837 4.169418 7.365610 5.127897 4.803185 26 C 9.115105 9.104219 2.508727 10.477579 10.471188 27 C 8.082056 7.508628 2.482250 9.381051 8.882710 28 C 10.308599 10.096286 3.779179 11.663062 11.475355 29 C 9.404225 8.678855 3.761690 10.685205 10.040849 30 C 10.438473 9.906803 4.267105 11.757770 11.281194 31 C 11.791806 11.131911 5.705548 13.095931 12.495378 32 H 2.764045 3.830453 4.316203 3.979248 4.793518 33 H 4.121998 4.472102 3.631366 5.449171 5.724151 34 H 2.942715 4.213793 4.647512 4.232424 5.214410 35 H 4.574246 3.785103 4.058065 5.594657 4.950637 36 H 3.412987 2.945403 5.332021 4.188508 3.798598 37 H 4.592682 4.580769 4.295310 5.549310 5.534437 38 H 3.968441 2.870966 4.904327 5.021763 4.184541 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645627 1.082586 3.412065 41 H 3.837988 2.167713 8.870518 3.398951 1.083164 42 H 3.325107 4.699125 7.065754 3.989997 5.210871 43 H 7.553108 8.277427 2.212197 8.898654 9.537212 44 H 5.402690 4.690326 8.109738 5.874960 5.208092 45 H 9.240998 9.497508 2.735849 10.605855 10.838473 46 H 7.309107 6.540175 2.667728 8.563901 7.903992 47 H 11.246871 11.131132 4.656919 12.609901 12.508635 48 H 9.742279 8.761508 4.632127 10.968198 10.089485 21 22 23 24 25 21 C 0.000000 22 C 6.814927 0.000000 23 C 4.762550 8.816467 0.000000 24 C 7.899834 2.538232 9.763688 0.000000 25 C 2.088677 7.687373 5.226497 8.133894 0.000000 26 C 8.985685 3.027861 11.067651 1.400670 9.300689 27 C 8.054627 3.765414 9.706147 1.400365 7.938755 28 C 10.055011 4.409331 12.168894 2.421337 10.166372 29 C 9.230037 4.947538 10.940316 2.420662 8.932951 30 C 10.165342 5.206674 12.111588 2.792281 9.999229 31 C 11.424070 6.621080 13.388478 4.230740 11.113276 32 H 4.774788 4.233518 4.826064 5.696569 5.926727 33 H 3.249326 3.803003 6.104449 4.653463 3.886818 34 H 2.645640 4.415166 5.193471 5.933268 4.133565 35 H 6.317833 4.859050 5.719946 4.845701 6.504871 36 H 5.992177 5.799845 4.319990 6.366728 6.458008 37 H 6.879285 4.684980 5.937879 5.333985 7.534753 38 H 3.772078 5.613355 5.072848 5.600867 3.255332 39 H 4.693307 7.213745 3.374146 7.351672 4.260216 40 H 4.572986 8.508070 2.162195 9.974879 5.821320 41 H 5.656984 9.384787 2.140186 9.782841 5.324188 42 H 1.081181 6.834388 4.883698 8.236838 3.149607 43 H 7.532319 1.079745 9.785384 2.942396 8.471189 44 H 3.132568 8.540009 5.760983 8.749205 1.080316 45 H 9.138106 2.733509 11.313526 2.160887 9.675592 46 H 7.405572 4.024594 8.792396 2.144887 7.173917 47 H 10.932643 5.075904 13.164975 3.406416 11.105786 48 H 9.554996 5.889514 11.091887 3.405840 9.031011 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076389 7.523521 8.388892 33 H 5.760535 4.917463 6.853078 6.159291 7.024206 34 H 6.967825 6.392497 8.195925 7.711672 8.523417 35 H 6.165441 4.640019 7.103107 5.822131 6.956040 36 H 7.644284 6.331746 8.697804 7.564946 8.663207 37 H 6.465386 5.532863 7.557297 6.772898 7.691355 38 H 6.941311 5.232790 7.797627 6.318443 7.526718 39 H 8.742543 6.938323 9.626663 8.016568 9.304293 40 H 11.146376 10.215080 12.380326 11.546063 12.563438 41 H 11.163750 9.421695 12.094714 10.501227 11.793725 42 H 9.252966 8.554392 10.402808 9.785245 10.644387 43 H 2.922139 4.302867 4.253104 5.302098 5.281335 44 H 9.922110 8.409866 10.686332 9.294031 10.398770 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348077 3.339767 0.000000 34 H 9.900860 2.572272 1.783362 0.000000 35 H 8.204485 3.061781 4.242452 4.689391 0.000000 36 H 9.946371 2.508470 4.738242 4.531344 1.778360 37 H 9.003865 2.491294 4.902254 4.834512 1.775070 38 H 8.704708 4.038027 2.551193 3.500766 3.436630 39 H 10.460694 4.280403 4.511958 4.671559 3.440657 40 H 13.928092 4.518464 6.127564 4.698528 6.484042 41 H 12.944113 5.765785 6.580099 6.222928 5.499933 42 H 11.950322 4.682620 3.642105 2.538436 6.704344 43 H 6.624269 5.171126 4.619716 5.177138 5.921568 44 H 11.423819 6.866483 4.775617 5.185165 7.119677 45 H 4.588547 6.831628 5.976335 6.978642 6.622324 46 H 4.604824 5.577367 4.406099 5.887834 3.796930 47 H 2.671638 8.955063 7.753273 9.039971 8.118701 48 H 2.672689 8.057873 6.640616 8.249635 6.050698 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792832 0.000000 39 H 3.058454 4.609623 2.411440 0.000000 40 H 5.016284 6.225305 5.995517 4.955059 0.000000 41 H 4.446379 6.218224 4.747151 2.505785 4.295408 42 H 6.217113 6.996839 4.581957 5.353548 4.200167 43 H 6.845620 5.663561 6.590824 8.268689 9.346249 44 H 7.142181 8.295278 3.774003 4.624582 6.596610 45 H 7.947804 6.665720 7.467767 9.247821 11.186733 46 H 5.509383 4.938287 4.305968 5.913612 9.449610 47 H 9.680473 8.464434 8.834278 10.687381 13.290130 48 H 7.817153 7.195431 6.406387 7.993929 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137076 0.000000 43 H 10.426378 7.483047 0.000000 44 H 5.531118 4.165461 9.327001 0.000000 45 H 11.601975 9.282937 2.275953 10.376322 0.000000 46 H 8.397915 7.972744 4.767861 7.614264 4.292868 47 H 13.148668 11.233749 4.712732 11.635798 2.464321 48 H 10.445794 10.201555 6.321610 9.276745 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188416779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2432 726. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 1 cycles NFock= 1 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 0.000000084 -0.000003065 -0.000001684 2 9 0.000000058 -0.000002318 -0.000001001 3 9 0.000000084 0.000001188 -0.000001104 4 8 -0.000000035 0.000001318 0.000000446 5 7 -0.000000076 -0.000000993 0.000002487 6 7 0.000000102 -0.000000103 -0.000001069 7 7 -0.000000377 0.000000133 0.000003156 8 7 -0.000000198 -0.000001133 0.000004224 9 7 -0.000000007 0.000002621 0.000001278 10 6 0.000000025 0.000000020 -0.000000137 11 6 0.000000103 -0.000000409 -0.000001725 12 6 -0.000000107 -0.000001318 0.000001042 13 6 0.000000052 0.000000311 -0.000000390 14 6 0.000000207 0.000001014 -0.000002799 15 6 0.000000032 -0.000001033 -0.000001472 16 6 0.000000014 -0.000000887 -0.000000837 17 6 0.000000041 0.000001846 -0.000000224 18 6 0.000000079 -0.000001075 -0.000000908 19 6 0.000000082 -0.000000628 -0.000001064 20 6 0.000000052 0.000002159 -0.000000480 21 6 -0.000000182 -0.000001841 0.000002969 22 6 0.000000022 -0.000002640 -0.000001242 23 6 0.000000064 0.000000894 -0.000000943 24 6 0.000000027 -0.000000295 -0.000000471 25 6 -0.000000324 0.000000043 0.000004152 26 6 -0.000000078 -0.000001079 -0.000000560 27 6 0.000000003 0.000001206 0.000000133 28 6 0.000000013 -0.000000339 -0.000000025 29 6 -0.000000075 0.000002007 0.000000434 30 6 -0.000000065 0.000001206 0.000000443 31 6 0.000000099 0.000002026 0.000000783 32 1 0.000000113 -0.000001362 -0.000002223 33 1 -0.000000107 -0.000001329 0.000001418 34 1 -0.000000061 -0.000002453 0.000000587 35 1 0.000000174 0.000001914 -0.000002288 36 1 0.000000206 0.000001445 -0.000002996 37 1 0.000000258 0.000000654 -0.000003916 38 1 -0.000000084 0.000001473 0.000001520 39 1 0.000000031 0.000002775 0.000000070 40 1 0.000000065 -0.000001567 -0.000001412 41 1 0.000000068 0.000003307 -0.000000351 42 1 -0.000000147 -0.000002968 0.000002400 43 1 -0.000000003 -0.000003574 -0.000001168 44 1 -0.000000329 0.000000972 0.000005130 45 1 0.000000029 -0.000002248 -0.000001005 46 1 0.000000029 0.000001841 0.000000110 47 1 0.000000020 -0.000000919 -0.000000186 48 1 0.000000019 0.000003202 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000703 RMS 0.000000110 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= -4.55D-13 DEPred=-1.21D-12 R= 3.77D-01 Trust test= 3.77D-01 RLast= 6.03D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.24758986D-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: 0.36984 0.63016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90935 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.241357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744507 -1.571600 2.611201 2 9 0 -3.549505 -0.897114 1.751085 3 9 0 -6.947309 -0.978514 -1.464731 4 8 0 -0.786419 0.288425 -1.238390 5 7 0 -2.180506 2.002257 0.773469 6 7 0 1.563254 -1.046938 0.241359 7 7 0 -1.974245 2.736702 -0.338731 8 7 0 -3.798849 3.473459 0.762266 9 7 0 8.678228 0.816154 -1.719423 10 6 0 -1.504053 -0.188479 -0.127725 11 6 0 -0.870763 -1.550164 0.279563 12 6 0 -1.369817 0.828202 1.031375 13 6 0 -2.977511 -0.400399 -0.488772 14 6 0 -0.778387 -2.495468 -0.920814 15 6 0 0.492168 -1.365283 0.895429 16 6 0 -3.933653 -0.749677 0.462346 17 6 0 -3.426591 -0.254430 -1.801818 18 6 0 2.659908 -0.941231 1.072557 19 6 0 -5.271456 -0.949366 0.170862 20 6 0 -4.760827 -0.446791 -2.148039 21 6 0 -3.278446 2.444683 1.407130 22 6 0 2.403253 -1.186834 2.393773 23 6 0 -5.659430 -0.790773 -1.151119 24 6 0 3.963367 -0.574836 0.487436 25 6 0 -2.968130 3.607877 -0.299696 26 6 0 5.148912 -0.668151 1.227471 27 6 0 4.018640 -0.123110 -0.836916 28 6 0 6.363537 -0.309331 0.665094 29 6 0 5.229489 0.236647 -1.409411 30 6 0 6.405822 0.145879 -0.657909 31 6 0 7.664673 0.517250 -1.246590 32 1 0 -1.528613 -1.982820 1.041184 33 1 0 -0.322124 1.130788 1.103890 34 1 0 -1.694193 0.405384 1.982295 35 1 0 -0.109015 -2.071969 -1.670143 36 1 0 -1.764321 -2.646631 -1.366350 37 1 0 -0.385601 -3.463928 -0.603924 38 1 0 -1.010280 1.228959 -1.350774 39 1 0 -2.700483 0.008079 -2.562264 40 1 0 -5.980407 -1.215585 0.944495 41 1 0 -5.107707 -0.334452 -3.167990 42 1 0 -3.645392 1.993864 2.318758 43 1 0 3.080912 -1.154976 3.233780 44 1 0 -3.090153 4.364747 -1.060841 45 1 0 5.128706 -1.036436 2.247647 46 1 0 3.098645 -0.057537 -1.406025 47 1 0 7.280438 -0.384473 1.238749 48 1 0 5.271325 0.588762 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430945 0.000000 3 F 8.725193 4.679013 0.000000 4 O 4.541230 4.239942 6.293880 0.000000 5 N 4.970454 3.352051 6.051193 2.988022 0.000000 6 N 2.561594 5.333107 8.680156 3.081203 4.857620 7 N 5.886864 4.478101 6.308888 2.866074 1.348681 8 N 7.036566 4.487966 5.890023 4.818901 2.187143 9 N 9.348776 12.825646 15.730325 9.491545 11.204172 10 C 3.804045 2.866350 5.660457 1.405707 2.463547 11 C 2.836563 3.125301 6.347736 2.385729 3.818254 12 C 3.567248 2.871539 6.372062 2.404900 1.449875 13 C 4.983468 2.364500 4.128681 2.416048 2.828643 14 C 3.955738 4.168078 6.375939 2.801960 5.006602 15 C 1.746457 4.157698 7.814458 2.987091 4.300975 16 C 5.213282 1.352832 3.584427 3.724949 3.277722 17 C 6.213512 3.612654 3.610177 2.753662 3.643826 18 C 2.536445 6.246532 9.936691 4.327782 5.673023 19 C 6.521827 2.337722 2.341901 4.861448 4.316154 20 C 7.363712 4.107707 2.351667 4.142937 4.603379 21 C 5.810719 3.370368 5.781558 4.225923 1.342661 22 C 1.716612 5.994357 10.117532 5.054008 5.814339 23 C 7.468275 3.589690 1.338742 4.991846 4.858803 24 C 3.983086 7.625216 11.091292 5.126807 6.668613 25 C 7.005995 4.983838 6.182730 4.081639 2.085677 26 C 4.704223 8.717170 12.396081 6.497973 7.813934 27 C 4.970672 8.035774 11.017164 4.839332 6.748329 28 C 6.078993 9.989659 13.496762 7.423101 8.851885 29 C 6.288891 9.399197 12.237405 6.018561 7.924038 30 C 6.759238 10.295612 13.424653 7.217035 8.900562 31 C 8.193567 11.693771 14.689959 8.454193 10.159401 32 H 2.793050 2.401401 6.053966 3.302402 4.046910 33 H 3.273009 3.866166 7.412155 2.532078 2.078995 34 H 3.201757 2.278627 6.433691 3.348215 2.061011 35 H 4.394175 4.992200 6.928211 2.493340 5.182821 36 H 4.823983 3.995759 5.445701 3.096323 5.134607 37 H 3.898086 4.705837 7.069250 3.826664 5.915918 38 H 5.159424 4.537552 6.335158 0.973319 2.545550 39 H 6.413117 4.488339 4.495939 2.344116 3.920999 40 H 6.937515 2.580948 2.606813 5.831342 4.982269 41 H 8.317330 5.190556 2.588443 4.773350 5.437261 42 H 5.662973 2.947745 5.835450 4.871915 2.129291 43 H 2.453563 6.799067 11.075756 6.086046 6.610883 44 H 7.964215 5.983737 6.602363 4.685629 3.126261 45 H 4.431679 8.693523 12.633893 6.992597 8.051797 46 H 4.896168 7.407438 10.088252 3.904038 6.071440 47 H 6.783162 10.854168 14.494497 8.465411 9.768440 48 H 7.114331 9.875736 12.356817 6.181913 8.235040 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032601 2.254814 0.000000 9 N 7.611744 10.911920 12.996058 0.000000 10 C 3.206486 2.970233 4.412251 10.354789 0.000000 11 C 2.485787 4.469583 5.834678 10.038857 1.555997 12 C 3.569759 2.425880 3.601389 10.417786 1.547634 13 C 4.644314 3.297037 4.152886 11.783495 1.531777 14 C 2.988673 5.398564 6.898118 10.051477 2.545149 15 C 1.294750 4.942936 6.468692 8.866099 2.533103 16 C 5.509373 4.078706 4.235918 12.894631 2.562437 17 C 5.449881 3.632741 4.539852 12.152349 2.550116 18 C 1.380113 6.082294 7.829516 6.863216 4.398396 19 C 6.835770 4.971758 4.698905 14.187457 3.855052 20 C 6.787003 4.601442 4.976307 13.505072 3.841220 21 C 6.082146 2.198692 1.321003 12.465533 3.526725 22 C 2.314747 6.482530 7.927560 7.765672 4.756228 23 C 7.360148 5.165621 5.030554 14.438616 4.321718 24 C 2.458449 6.848654 8.758780 5.388414 5.515467 25 C 6.518702 1.322225 1.354964 12.060141 4.072519 26 C 3.738026 8.048936 9.870754 4.831503 6.806510 27 C 2.836381 6.658932 8.752476 4.834542 5.568426 28 C 4.875072 8.933341 10.844033 3.508624 7.908359 29 C 4.220653 7.700027 9.833821 3.510803 6.867609 30 C 5.067737 8.777229 10.827049 2.596135 7.934671 31 C 6.472093 9.932719 12.007789 1.157675 9.263663 32 H 3.327948 4.937270 5.916312 10.937771 2.141638 33 H 3.006842 2.718385 4.206237 9.438032 2.157382 34 H 3.968761 3.301610 3.915499 11.020825 2.200230 35 H 2.738798 5.326824 7.091069 9.249828 2.805837 36 H 4.026972 5.484554 6.791598 11.007378 2.764858 37 H 3.217823 6.406398 7.851374 10.085457 3.493748 38 H 3.786512 2.055906 4.156782 9.704304 1.936180 39 H 5.210837 3.594009 4.926232 11.438464 2.719754 40 H 7.578236 5.772051 5.174895 15.036623 4.716179 41 H 7.525491 5.220659 5.626740 13.909502 4.717079 42 H 6.379032 3.225955 2.153002 13.021733 3.915767 43 H 3.357013 7.311812 8.652278 7.729782 5.766779 44 H 7.255085 2.101720 2.149503 12.309389 4.911037 45 H 4.091179 8.448540 10.111714 5.636386 7.096120 46 H 2.459718 5.889066 8.046418 5.656262 4.778706 47 H 5.841218 9.893398 11.741434 3.485127 8.892297 48 H 4.856240 7.842337 10.040215 3.488463 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067918 0.000000 15 C 1.507002 2.880424 3.858197 2.488045 0.000000 16 C 3.171038 3.063780 1.393136 3.862204 4.489368 17 C 3.541656 3.664614 1.395375 3.579302 4.885265 18 C 3.669507 4.401281 5.874584 4.267440 2.215917 19 C 4.442844 4.372987 2.449217 4.875434 5.823860 20 C 4.716279 4.820086 2.436296 4.643597 6.140056 21 C 4.798661 2.529242 3.432127 6.006223 5.384720 22 C 3.914214 4.489160 6.154686 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175288 6.508500 24 C 4.935918 5.541411 7.011362 5.306244 3.583362 25 C 5.598203 3.471736 4.012744 6.513953 6.175298 26 C 6.157350 6.691140 8.309989 6.564075 4.720329 27 C 5.214334 5.781953 7.010294 5.352251 4.120682 28 C 7.350062 7.825146 9.412485 7.635534 5.970014 29 C 6.577113 7.061036 8.283010 6.617987 5.506422 30 C 7.530213 7.986226 9.400742 7.658896 6.298235 31 C 8.913867 9.322436 10.708522 8.970388 7.718614 32 H 1.095456 2.815521 2.635171 2.162194 2.118054 33 H 2.857975 1.092922 3.454299 4.178197 2.633799 34 H 2.720570 1.090066 2.898683 4.204959 3.016076 35 H 2.157289 4.159184 3.523926 1.090369 2.728184 36 H 2.170188 4.240186 2.699542 1.092437 3.442273 37 H 2.162967 4.697368 4.014532 1.092069 2.724491 38 H 3.225057 2.442234 2.695895 3.756328 3.746047 39 H 3.721825 3.918867 2.131424 3.557606 4.902529 40 H 5.163578 5.044022 3.425809 5.672609 6.474492 41 H 5.596005 5.740928 3.423491 5.335054 6.995183 42 H 4.941357 2.862580 3.749771 6.234472 5.516261 43 H 4.949678 5.347202 7.150613 5.826813 3.494812 44 H 6.458215 4.454669 4.800684 7.240609 7.035144 45 H 6.334896 6.869279 8.579236 6.860151 4.840880 46 H 4.563480 5.166489 6.154558 4.605466 3.714918 47 H 8.289810 8.737305 10.402408 8.606083 6.867347 48 H 7.047262 7.494746 8.532632 6.957108 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624507 6.766033 0.000000 19 C 1.383674 2.788894 7.982459 0.000000 20 C 2.755008 1.391783 8.104568 2.427061 0.000000 21 C 3.394974 4.195773 6.844005 4.125532 4.816358 22 C 6.639118 7.242889 1.368139 7.993677 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.898995 7.743050 1.474997 9.247834 9.114477 25 C 4.527827 4.169409 7.365614 5.127884 4.803173 26 C 9.115100 9.104230 2.508727 10.477574 10.471199 27 C 8.082056 7.508645 2.482250 9.381055 8.882728 28 C 10.308595 10.096300 3.779179 11.663060 11.475370 29 C 9.404227 8.678875 3.761690 10.685211 10.040871 30 C 10.438473 9.906822 4.267105 11.757773 11.281214 31 C 11.791808 11.131932 5.705548 13.095936 12.495401 32 H 2.764039 3.830446 4.316202 3.979241 4.793510 33 H 4.121998 4.472101 3.631358 5.449171 5.724150 34 H 2.942718 4.213795 4.647494 4.232427 5.214413 35 H 4.574257 3.785115 4.058066 5.594670 4.950651 36 H 3.412999 2.945403 5.332022 4.188523 3.798603 37 H 4.592686 4.580770 4.295313 5.549315 5.534439 38 H 3.968440 2.870965 4.904339 5.021762 4.184540 39 H 3.353083 1.083707 6.545755 3.872541 2.150234 40 H 2.153773 3.871438 8.645618 1.082586 3.412065 41 H 3.837988 2.167713 8.870528 3.398951 1.083164 42 H 3.325113 4.699133 7.065735 3.990005 5.210880 43 H 7.553094 8.277429 2.212197 8.898640 9.537210 44 H 5.402677 4.690312 8.109747 5.874944 5.208075 45 H 9.240989 9.497516 2.735848 10.605847 10.838478 46 H 7.309110 6.540193 2.667728 8.563908 7.904012 47 H 11.246866 11.131146 4.656919 12.609897 12.508648 48 H 9.742284 8.761531 4.632128 10.968208 10.089512 21 22 23 24 25 21 C 0.000000 22 C 6.814916 0.000000 23 C 4.762551 8.816460 0.000000 24 C 7.899822 2.538231 9.763693 0.000000 25 C 2.088677 7.687378 5.226484 8.133899 0.000000 26 C 8.985676 3.027860 11.067654 1.400670 9.300700 27 C 8.054612 3.765414 9.706160 1.400365 7.938754 28 C 10.055001 4.409330 12.168901 2.421337 10.166383 29 C 9.230021 4.947537 10.940332 2.420662 8.932952 30 C 10.165330 5.206673 12.111600 2.792281 9.999236 31 C 11.424057 6.621079 13.388493 4.230741 11.113284 32 H 4.774790 4.233516 4.826056 5.696569 5.926724 33 H 3.249325 3.803005 6.104449 4.653450 3.886820 34 H 2.645640 4.415149 5.193474 5.933247 4.133565 35 H 6.317836 4.859050 5.719961 4.845704 6.504868 36 H 5.992182 5.799845 4.320001 6.366731 6.458001 37 H 6.879286 4.684981 5.937883 5.333989 7.534749 38 H 3.772081 5.613368 5.072846 5.600880 3.255333 39 H 4.693311 7.213754 3.374146 7.351691 4.260210 40 H 4.572985 8.508054 2.162195 9.974873 5.821307 41 H 5.656988 9.384790 2.140186 9.782858 5.324177 42 H 1.081181 6.834367 4.883707 8.236818 3.149607 43 H 7.532306 1.079745 9.785375 2.942395 8.471194 44 H 3.132568 8.540019 5.760965 8.749217 1.080316 45 H 9.138099 2.733508 11.313524 2.160887 9.675606 46 H 7.405555 4.024593 8.792411 2.144887 7.173910 47 H 10.932635 5.075904 13.164981 3.406416 11.105801 48 H 9.554979 5.889513 11.091908 3.405840 9.031008 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144738 8.076388 7.523523 8.388893 33 H 5.760528 4.917441 6.853069 6.159268 7.024189 34 H 6.967806 6.392474 8.195905 7.711649 8.523395 35 H 6.165441 4.640027 7.103109 5.822140 6.956045 36 H 7.644284 6.331753 8.697805 7.564954 8.663211 37 H 6.465385 5.532874 7.557298 6.772909 7.691361 38 H 6.941327 5.232799 7.797644 6.318453 7.526732 39 H 8.742561 6.938347 9.626685 8.016594 9.304319 40 H 11.146367 10.215081 12.380320 11.546065 12.563437 41 H 11.163765 9.421719 12.094735 10.501256 11.793751 42 H 9.252946 8.554370 10.402787 9.785222 10.644364 43 H 2.922139 4.302865 4.253103 5.302096 5.281334 44 H 9.922128 8.409872 10.686352 9.294039 10.398786 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797998 0.000000 33 H 8.348060 3.339776 0.000000 34 H 9.900838 2.572280 1.783362 0.000000 35 H 8.204491 3.061781 4.242443 4.689389 0.000000 36 H 9.946377 2.508470 4.738239 4.531350 1.778360 37 H 9.003872 2.491293 4.902252 4.834514 1.775070 38 H 8.704723 4.038027 2.551191 3.500766 3.436626 39 H 10.460723 4.280397 4.511957 4.671561 3.440667 40 H 13.928093 4.518458 6.127564 4.698531 6.484055 41 H 12.944144 5.765776 6.580098 6.222931 5.499948 42 H 11.950299 4.682624 3.642103 2.538435 6.704349 43 H 6.624267 5.171124 4.619719 5.177120 5.921568 44 H 11.423836 6.866478 4.775619 5.185165 7.119673 45 H 4.588547 6.831625 5.976336 6.978626 6.622321 46 H 4.604824 5.577371 4.406070 5.887811 3.796943 47 H 2.671638 8.955061 7.753267 9.039952 8.118701 48 H 2.672689 8.057877 6.640589 8.249612 6.050710 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948293 4.792828 0.000000 39 H 3.058447 4.609622 2.411440 0.000000 40 H 5.016301 6.225312 5.995516 4.955059 0.000000 41 H 4.446381 6.218227 4.747150 2.505785 4.295408 42 H 6.217125 6.996843 4.581960 5.353556 4.200174 43 H 6.845620 5.663563 6.590838 8.268697 9.346229 44 H 7.142169 8.295272 3.774003 4.624572 6.596593 45 H 7.947800 6.665715 7.467785 9.247836 11.186719 46 H 5.509394 4.938303 4.305972 5.913636 9.449614 47 H 9.680473 8.464433 8.834297 10.687403 13.290122 48 H 7.817164 7.195446 6.406394 7.993958 11.885775 41 42 43 44 45 41 H 0.000000 42 H 6.137086 0.000000 43 H 10.426380 7.483023 0.000000 44 H 5.531100 4.165461 9.327013 0.000000 45 H 11.601985 9.282918 2.275954 10.376344 0.000000 46 H 8.397941 7.972722 4.767859 7.614261 4.292868 47 H 13.148687 11.233729 4.712731 11.635822 2.464322 48 H 10.445828 10.201532 6.321607 9.276749 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891431 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3190806498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 -0.000000 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3052 1934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000020 -0.000002935 -0.000001707 2 9 -0.000000006 -0.000002359 -0.000000960 3 9 0.000000106 0.000001160 -0.000001186 4 8 0.000000002 0.000001333 0.000000425 5 7 -0.000000180 -0.000001240 0.000002372 6 7 -0.000000129 -0.000000253 -0.000000991 7 7 -0.000000188 0.000000276 0.000003470 8 7 -0.000000347 -0.000001176 0.000004004 9 7 -0.000000120 0.000002577 0.000001236 10 6 0.000000023 0.000000060 -0.000000098 11 6 0.000000118 -0.000000421 -0.000001550 12 6 -0.000000044 -0.000001275 0.000001074 13 6 0.000000001 0.000000317 -0.000000471 14 6 0.000000204 0.000000963 -0.000002820 15 6 0.000000235 -0.000001013 -0.000001612 16 6 0.000000055 -0.000000762 -0.000000844 17 6 0.000000047 0.000001821 -0.000000236 18 6 -0.000000032 -0.000001033 -0.000001007 19 6 0.000000055 -0.000000624 -0.000001087 20 6 0.000000092 0.000002126 -0.000000503 21 6 -0.000000187 -0.000001951 0.000002768 22 6 0.000000045 -0.000002722 -0.000001098 23 6 0.000000052 0.000000907 -0.000000844 24 6 0.000000032 -0.000000265 -0.000000454 25 6 -0.000000251 0.000000210 0.000004321 26 6 0.000000209 -0.000001048 -0.000000520 27 6 0.000000040 0.000001306 -0.000000106 28 6 -0.000000045 -0.000000306 -0.000000173 29 6 0.000000082 0.000001960 0.000000562 30 6 -0.000000005 0.000001206 0.000000400 31 6 -0.000000053 0.000002014 0.000000915 32 1 0.000000161 -0.000001327 -0.000002207 33 1 -0.000000100 -0.000001373 0.000001485 34 1 -0.000000096 -0.000002451 0.000000524 35 1 0.000000170 0.000001909 -0.000002293 36 1 0.000000223 0.000001446 -0.000002998 37 1 0.000000239 0.000000653 -0.000003923 38 1 -0.000000090 0.000001485 0.000001525 39 1 0.000000064 0.000002790 0.000000101 40 1 0.000000068 -0.000001567 -0.000001394 41 1 0.000000074 0.000003296 -0.000000381 42 1 -0.000000234 -0.000003000 0.000002364 43 1 0.000000061 -0.000003549 -0.000001143 44 1 -0.000000304 0.000001014 0.000005173 45 1 0.000000014 -0.000002266 -0.000000951 46 1 0.000000018 0.000001824 0.000000112 47 1 -0.000000030 -0.000000923 -0.000000175 48 1 -0.000000026 0.000003184 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005173 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000082 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= -1.68D-11 DEPred=-2.24D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.31501680D-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= 1.42732968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 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0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000035 0.000004 NO Predicted change in Energy=-3.063328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571577 2.611221 2 9 0 -3.549535 -0.897137 1.751071 3 9 0 -6.947283 -0.978524 -1.464804 4 8 0 -0.786404 0.288439 -1.238351 5 7 0 -2.180526 2.002255 0.773495 6 7 0 1.563254 -1.046935 0.241372 7 7 0 -1.974229 2.736720 -0.338683 8 7 0 -3.798867 3.473459 0.762269 9 7 0 8.678214 0.816126 -1.719480 10 6 0 -1.504054 -0.188474 -0.127700 11 6 0 -0.870763 -1.550159 0.279591 12 6 0 -1.369842 0.828198 1.031410 13 6 0 -2.977505 -0.400398 -0.488772 14 6 0 -0.778389 -2.495466 -0.920784 15 6 0 0.492171 -1.365274 0.895449 16 6 0 -3.933661 -0.749689 0.462327 17 6 0 -3.426564 -0.254419 -1.801824 18 6 0 2.659912 -0.941223 1.072562 19 6 0 -5.271458 -0.949382 0.170819 20 6 0 -4.760793 -0.446783 -2.148069 21 6 0 -3.278485 2.444671 1.407130 22 6 0 2.403264 -1.186817 2.393781 23 6 0 -5.659411 -0.790779 -1.151167 24 6 0 3.963368 -0.574834 0.487430 25 6 0 -2.968113 3.607897 -0.299664 26 6 0 5.148916 -0.668130 1.227461 27 6 0 4.018634 -0.123136 -0.836933 28 6 0 6.363538 -0.309317 0.665073 29 6 0 5.229480 0.236613 -1.409440 30 6 0 6.405815 0.145865 -0.657941 31 6 0 7.664662 0.517229 -1.246635 32 1 0 -1.528609 -1.982813 1.041215 33 1 0 -0.322150 1.130784 1.103952 34 1 0 -1.694240 0.405372 1.982319 35 1 0 -0.109021 -2.071968 -1.670118 36 1 0 -1.764325 -2.646634 -1.366316 37 1 0 -0.385599 -3.463925 -0.603893 38 1 0 -1.010264 1.228974 -1.350731 39 1 0 -2.700444 0.008102 -2.562255 40 1 0 -5.980421 -1.215613 0.944437 41 1 0 -5.107656 -0.334436 -3.168025 42 1 0 -3.645460 1.993836 2.318738 43 1 0 3.080929 -1.154955 3.233784 44 1 0 -3.090111 4.364782 -1.060798 45 1 0 5.128716 -1.036392 2.247646 46 1 0 3.098637 -0.057579 -1.406040 47 1 0 7.280441 -0.384443 1.238725 48 1 0 5.271310 0.588706 -2.434078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430984 0.000000 3 F 8.725222 4.679013 0.000000 4 O 4.541210 4.239944 6.293878 0.000000 5 N 4.970452 3.352062 6.051198 2.988020 0.000000 6 N 2.561594 5.333127 8.680147 3.081184 4.857633 7 N 5.886845 4.478123 6.308919 2.866079 1.348681 8 N 7.036573 4.487985 5.890037 4.818897 2.187143 9 N 9.348777 12.825672 15.730283 9.491520 11.204199 10 C 3.804042 2.866353 5.660457 1.405707 2.463547 11 C 2.836563 3.125302 6.347738 2.385729 3.818254 12 C 3.567245 2.871543 6.372063 2.404902 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828646 14 C 3.955740 4.168059 6.375917 2.801971 5.006602 15 C 1.746457 4.157720 7.814464 2.987076 4.300980 16 C 5.213310 1.352832 3.584427 3.724949 3.277729 17 C 6.213518 3.612655 3.610177 2.753659 3.643825 18 C 2.536445 6.246564 9.936690 4.327757 5.673037 19 C 6.521860 2.337722 2.341901 4.861447 4.316161 20 C 7.363726 4.107708 2.351667 4.142935 4.603380 21 C 5.810734 3.370378 5.781552 4.225917 1.342661 22 C 1.716613 5.994399 10.117549 5.053984 5.814348 23 C 7.468301 3.589690 1.338742 4.991844 4.858807 24 C 3.983087 7.625246 11.091279 5.126782 6.668632 25 C 7.005985 4.983864 6.182767 4.081640 2.085677 26 C 4.704225 8.717206 12.396075 6.497944 7.813946 27 C 4.970672 8.035797 11.017134 4.839310 6.748359 28 C 6.078995 9.989692 13.496746 7.423072 8.851901 29 C 6.288891 9.399220 12.237368 6.018539 7.924070 30 C 6.759239 10.295640 13.424623 7.217009 8.900587 31 C 8.193568 11.693798 14.689922 8.454167 10.159427 32 H 2.793052 2.401401 6.053986 3.302404 4.046904 33 H 3.272979 3.866166 7.412157 2.532086 2.078996 34 H 3.201779 2.278624 6.433683 3.348216 2.061010 35 H 4.394176 4.992184 6.928174 2.493349 5.182824 36 H 4.823986 3.995725 5.445672 3.096345 5.134606 37 H 3.898090 4.705821 7.069235 3.826671 5.915918 38 H 5.159400 4.537557 6.335160 0.973319 2.545547 39 H 6.413112 4.488340 4.495939 2.344112 3.920993 40 H 6.937556 2.580947 2.606813 5.831341 4.982278 41 H 8.317340 5.190557 2.588443 4.773346 5.437261 42 H 5.663005 2.947741 5.835422 4.871906 2.129291 43 H 2.453564 6.799115 11.075779 6.086020 6.610893 44 H 7.964199 5.983767 6.602417 4.685634 3.126261 45 H 4.431682 8.693563 12.633898 6.992568 8.051802 46 H 4.896167 7.407456 10.088216 3.904022 6.071478 47 H 6.783164 10.854204 14.494486 8.465380 9.768452 48 H 7.114331 9.875754 12.356768 6.181895 8.235077 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032612 2.254814 0.000000 9 N 7.611741 10.911912 12.996078 0.000000 10 C 3.206485 2.970243 4.412252 10.354785 0.000000 11 C 2.485786 4.469589 5.834681 10.038852 1.555997 12 C 3.569781 2.425881 3.601390 10.417820 1.547634 13 C 4.644309 3.297059 4.152892 11.783478 1.531778 14 C 2.988669 5.398579 6.898118 10.051463 2.545149 15 C 1.294749 4.942931 6.468700 8.866096 2.533102 16 C 5.509379 4.078731 4.235932 12.894629 2.562438 17 C 5.449863 3.632763 4.539852 12.152304 2.550115 18 C 1.380113 6.082281 7.829529 6.863216 4.398394 19 C 6.835772 4.971787 4.698922 14.187445 3.855053 20 C 6.786986 4.601469 4.976311 13.505020 3.841220 21 C 6.082166 2.198691 1.321003 12.465573 3.526721 22 C 2.314747 6.482512 7.927575 7.765674 4.756227 23 C 7.360140 5.165651 5.030566 14.438581 4.321718 24 C 2.458449 6.848643 8.758796 5.388414 5.515465 25 C 6.518701 1.322225 1.354963 12.060133 4.072527 26 C 3.738026 8.048913 9.870764 4.831503 6.806507 27 C 2.836378 6.658936 8.752500 4.834541 5.568425 28 C 4.875072 8.933321 10.844045 3.508624 7.908355 29 C 4.220650 7.700031 9.833846 3.510802 6.867607 30 C 5.067735 8.777220 10.827068 2.596134 7.934668 31 C 6.472090 9.932710 12.007809 1.157675 9.263659 32 H 3.327948 4.937275 5.916315 10.937767 2.141638 33 H 3.006868 2.718380 4.206237 9.438079 2.157384 34 H 3.968798 3.301610 3.915499 11.020882 2.200228 35 H 2.738793 5.326837 7.091066 9.249812 2.805836 36 H 4.026968 5.484577 6.791596 11.007363 2.764861 37 H 3.217816 6.406409 7.851375 10.085439 3.493748 38 H 3.786496 2.055910 4.156776 9.704279 1.936180 39 H 5.210810 3.594025 4.926225 11.438402 2.719752 40 H 7.578244 5.772080 5.174917 15.036622 4.716180 41 H 7.525469 5.220684 5.626741 13.909432 4.717079 42 H 6.379063 3.225955 2.153001 13.021796 3.915758 43 H 3.357013 7.311791 8.652294 7.729786 5.766778 44 H 7.255076 2.101720 2.149503 12.309359 4.911048 45 H 4.091182 8.448509 10.111718 5.636387 7.096116 46 H 2.459713 5.889085 8.046449 5.656261 4.778707 47 H 5.841219 9.893370 11.741442 3.485128 8.892292 48 H 4.856236 7.842351 10.040246 3.488462 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530807 0.000000 14 C 1.530699 3.899695 3.067907 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862186 4.489380 17 C 3.541659 3.664612 1.395375 3.579296 4.885260 18 C 3.669506 4.401302 5.874583 4.267437 2.215917 19 C 4.442846 4.372987 2.449217 4.875412 5.823871 20 C 4.716281 4.820085 2.436296 4.643584 6.140054 21 C 4.798659 2.529243 3.432120 6.006215 5.384732 22 C 3.914214 4.489173 6.154693 4.777219 2.434979 23 C 5.055183 5.077906 2.789943 5.175269 6.508505 24 C 4.935917 5.541438 7.011356 5.306237 3.583362 25 C 5.598210 3.471737 4.012764 6.513964 6.175297 26 C 6.157351 6.691161 8.309985 6.564074 4.720330 27 C 5.214329 5.781990 7.010282 5.352235 4.120679 28 C 7.350061 7.825171 9.412477 7.635529 5.970014 29 C 6.577107 7.061074 8.282995 6.617970 5.506419 30 C 7.530209 7.986258 9.400729 7.658884 6.298234 31 C 8.913862 9.322470 10.708506 8.970375 7.718612 32 H 1.095456 2.815508 2.635184 2.162195 2.118055 33 H 2.857971 1.092922 3.454301 4.178205 2.633799 34 H 2.720569 1.090066 2.898676 4.204956 3.016101 35 H 2.157289 4.159192 3.523907 1.090369 2.728183 36 H 2.170188 4.240184 2.699530 1.092437 3.442272 37 H 2.162968 4.697368 4.014527 1.092069 2.724490 38 H 3.225056 2.442235 2.695897 3.756338 3.746032 39 H 3.721827 3.918863 2.131423 3.557608 4.902517 40 H 5.163578 5.044023 3.425809 5.672584 6.474507 41 H 5.596007 5.740926 3.423491 5.335044 6.995178 42 H 4.941353 2.862580 3.749751 6.234456 5.516282 43 H 4.949678 5.347215 7.150622 5.826812 3.494812 44 H 6.458225 4.454670 4.800712 7.240626 7.035139 45 H 6.334899 6.869292 8.579236 6.860156 4.840883 46 H 4.563472 5.166533 6.154543 4.605442 3.714913 47 H 8.289810 8.737326 10.402401 8.606081 6.867348 48 H 7.047255 7.494789 8.532613 6.957085 6.143611 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766017 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104555 2.427061 0.000000 21 C 3.394973 4.195760 6.844032 4.125531 4.816346 22 C 6.639143 7.242884 1.368139 7.993704 8.514680 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.899004 7.743025 1.474997 9.247839 9.114452 25 C 4.527855 4.169430 7.365607 5.127918 4.803200 26 C 9.115114 9.104207 2.508728 10.477585 10.471177 27 C 8.082057 7.508610 2.482250 9.381048 8.882690 28 C 10.308605 10.096271 3.779179 11.663066 11.475339 29 C 9.404225 8.678834 3.761690 10.685200 10.040824 30 C 10.438476 9.906784 4.267106 11.757768 11.281173 31 C 11.791808 11.131890 5.705548 13.095928 12.495353 32 H 2.764051 3.830463 4.316203 3.979257 4.793531 33 H 4.121998 4.472103 3.631377 5.449172 5.724152 34 H 2.942711 4.213788 4.647539 4.232420 5.214405 35 H 4.574234 3.785092 4.058062 5.594640 4.950621 36 H 3.412969 2.945403 5.332018 4.188488 3.798593 37 H 4.592673 4.580768 4.295307 5.549299 5.534433 38 H 3.968443 2.870965 4.904315 5.021765 4.184540 39 H 3.353083 1.083707 6.545726 3.872542 2.150234 40 H 2.153773 3.871438 8.645638 1.082586 3.412065 41 H 3.837989 2.167713 8.870507 3.398951 1.083164 42 H 3.325094 4.699106 7.065781 3.989982 5.210850 43 H 7.553125 8.277426 2.212197 8.898673 9.537215 44 H 5.402712 4.690344 8.109728 5.874989 5.208118 45 H 9.241009 9.497500 2.735850 10.605867 10.838466 46 H 7.309106 6.540155 2.667728 8.563894 7.903969 47 H 11.246879 11.131118 4.656919 12.609906 12.508620 48 H 9.742277 8.761484 4.632127 10.968189 10.089457 21 22 23 24 25 21 C 0.000000 22 C 6.814944 0.000000 23 C 4.762544 8.816475 0.000000 24 C 7.899854 2.538232 9.763682 0.000000 25 C 2.088677 7.687368 5.226518 8.133891 0.000000 26 C 8.985705 3.027861 11.067649 1.400670 9.300682 27 C 8.054651 3.765415 9.706134 1.400365 7.938759 28 C 10.055034 4.409332 12.168887 2.421337 10.166366 29 C 9.230062 4.947539 10.940300 2.420662 8.932955 30 C 10.165367 5.206675 12.111575 2.792281 9.999228 31 C 11.424096 6.621081 13.388462 4.230740 11.113276 32 H 4.774784 4.233518 4.826075 5.696569 5.926733 33 H 3.249328 3.803001 6.104450 4.653482 3.886817 34 H 2.645640 4.415191 5.193466 5.933298 4.133565 35 H 6.317830 4.859048 5.719928 4.845696 6.504876 36 H 5.992167 5.799844 4.319975 6.366725 6.458019 37 H 6.879281 4.684979 5.937871 5.333979 7.534759 38 H 3.772074 5.613341 5.072848 5.600855 3.255332 39 H 4.693295 7.213735 3.374146 7.351651 4.260222 40 H 4.572988 8.508090 2.162196 9.974887 5.821343 41 H 5.656973 9.384784 2.140186 9.782823 5.324203 42 H 1.081181 6.834417 4.883679 8.236870 3.149606 43 H 7.532338 1.079745 9.785395 2.942397 8.471182 44 H 3.132568 8.539997 5.761013 8.749193 1.080316 45 H 9.138123 2.733509 11.313529 2.160888 9.675580 46 H 7.405596 4.024595 8.792379 2.144887 7.173927 47 H 10.932665 5.075905 13.164970 3.406416 11.105777 48 H 9.555023 5.889515 11.091866 3.405840 9.031020 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724438 2.455754 2.456698 1.438460 32 H 6.808262 6.144734 8.076389 7.523518 8.388891 33 H 5.760548 4.917495 6.853096 6.159325 7.024233 34 H 6.967855 6.392529 8.195956 7.711706 8.523450 35 H 6.165439 4.640009 7.103103 5.822121 6.956032 36 H 7.644283 6.331737 8.697801 7.564937 8.663200 37 H 6.465384 5.532852 7.557292 6.772886 7.691346 38 H 6.941296 5.232782 7.797613 6.318436 7.526707 39 H 8.742522 6.938298 9.626638 8.016539 9.304265 40 H 11.146389 10.215081 12.380336 11.546063 12.563442 41 H 11.163733 9.421667 12.094692 10.501195 11.793695 42 H 9.253000 8.554424 10.402844 9.785280 10.644424 43 H 2.922139 4.302868 4.253105 5.302100 5.281337 44 H 9.922092 8.409862 10.686314 9.294026 10.398758 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348106 3.339755 0.000000 34 H 9.900894 2.572262 1.783362 0.000000 35 H 8.204476 3.061781 4.242464 4.689394 0.000000 36 H 9.946363 2.508471 4.738246 4.531335 1.778360 37 H 9.003855 2.491295 4.902255 4.834510 1.775070 38 H 8.704698 4.038027 2.551198 3.500766 3.436635 39 H 10.460664 4.280413 4.511958 4.671554 3.440650 40 H 13.928095 4.518471 6.127564 4.698525 6.484024 41 H 12.944079 5.765798 6.580101 6.222923 5.499917 42 H 11.950361 4.682612 3.642109 2.538436 6.704337 43 H 6.624271 5.171127 4.619712 5.177164 5.921566 44 H 11.423806 6.866491 4.775615 5.185165 7.119685 45 H 4.588547 6.831630 5.976339 6.978668 6.622325 46 H 4.604824 5.577364 4.406137 5.887866 3.796916 47 H 2.671638 8.955063 7.753287 9.040002 8.118698 48 H 2.672688 8.057870 6.640655 8.249670 6.050685 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792836 0.000000 39 H 3.058465 4.609627 2.411437 0.000000 40 H 5.016260 6.225292 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747150 2.505785 4.295409 42 H 6.217094 6.996830 4.581951 5.353530 4.200155 43 H 6.845619 5.663561 6.590809 8.268678 9.346274 44 H 7.142198 8.295287 3.774005 4.624594 6.596640 45 H 7.947805 6.665723 7.467750 9.247803 11.186751 46 H 5.509372 4.938272 4.305966 5.913585 9.449607 47 H 9.680471 8.464432 8.834262 10.687357 13.290143 48 H 7.817141 7.195416 6.406384 7.993897 11.885763 41 42 43 44 45 41 H 0.000000 42 H 6.137055 0.000000 43 H 10.426377 7.483082 0.000000 44 H 5.531143 4.165460 9.326986 0.000000 45 H 11.601964 9.282969 2.275952 10.376300 0.000000 46 H 8.397886 7.972774 4.767862 7.614267 4.292868 47 H 13.148646 11.233786 4.712732 11.635776 2.464321 48 H 10.445756 10.201590 6.321612 9.276746 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891409 0.0619907 0.0599763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182071346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 0.000000 -0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1313 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2277 86. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000198 -0.000003140 -0.000001691 2 9 0.000000050 -0.000002232 -0.000001071 3 9 0.000000059 0.000001189 -0.000001127 4 8 -0.000000024 0.000001524 0.000000562 5 7 -0.000000206 -0.000000733 0.000002347 6 7 0.000000311 -0.000000208 -0.000001132 7 7 0.000000030 0.000000268 0.000002990 8 7 -0.000000273 -0.000001344 0.000004310 9 7 0.000000106 0.000002674 0.000001204 10 6 -0.000000063 -0.000000091 -0.000000221 11 6 0.000000083 -0.000000372 -0.000001935 12 6 -0.000000230 -0.000001450 0.000000974 13 6 0.000000049 0.000000393 -0.000000172 14 6 0.000000168 0.000001068 -0.000002760 15 6 -0.000000193 -0.000000979 -0.000001254 16 6 0.000000080 -0.000001044 -0.000000799 17 6 0.000000050 0.000001850 -0.000000211 18 6 0.000000242 -0.000001160 -0.000000811 19 6 0.000000066 -0.000000564 -0.000001078 20 6 0.000000013 0.000002128 -0.000000478 21 6 -0.000000374 -0.000001840 0.000003207 22 6 -0.000000006 -0.000002411 -0.000001372 23 6 0.000000109 0.000000908 -0.000001019 24 6 0.000000027 -0.000000382 -0.000000506 25 6 -0.000000132 -0.000000144 0.000004164 26 6 -0.000000267 -0.000001090 -0.000000611 27 6 0.000000004 0.000001149 0.000000336 28 6 0.000000117 -0.000000318 -0.000000181 29 6 0.000000017 0.000002084 0.000000438 30 6 -0.000000026 0.000001214 0.000000433 31 6 -0.000000107 0.000001938 0.000000908 32 1 0.000000017 -0.000001401 -0.000002251 33 1 -0.000000188 -0.000001206 0.000001331 34 1 -0.000000052 -0.000002482 0.000000669 35 1 0.000000172 0.000001919 -0.000002288 36 1 0.000000195 0.000001421 -0.000002988 37 1 0.000000296 0.000000660 -0.000003916 38 1 0.000000025 0.000001458 0.000001574 39 1 -0.000000025 0.000002703 0.000000041 40 1 0.000000052 -0.000001555 -0.000001436 41 1 0.000000091 0.000003293 -0.000000325 42 1 -0.000000162 -0.000002996 0.000002379 43 1 -0.000000058 -0.000003558 -0.000001191 44 1 -0.000000310 0.000000951 0.000005105 45 1 0.000000032 -0.000002242 -0.000001032 46 1 0.000000007 0.000001880 0.000000133 47 1 0.000000012 -0.000000937 -0.000000215 48 1 0.000000022 0.000003206 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005105 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000089 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= 2.77D-11 DEPred=-3.06D-11 R=-9.06D-01 Trust test=-9.06D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.14859450D-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= 1.42732985D-03 Quartic linear search produced a step of -0.77304. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 -0.00000 0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 0.00000 2.07409 A47 2.20615 -0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 0.00000 -0.00000 2.06735 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 0.00000 -0.00000 0.00000 2.09361 A84 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 -0.00000 -0.00000 -0.00000 3.12557 D5 -2.88203 -0.00000 -0.00000 -0.00000 -0.00001 -2.88204 D6 -0.80308 0.00000 -0.00000 -0.00000 -0.00001 -0.80309 D7 1.32071 0.00000 -0.00000 -0.00000 -0.00001 1.32070 D8 3.02904 -0.00000 -0.00001 -0.00001 -0.00001 3.02903 D9 0.01517 -0.00000 -0.00000 0.00000 0.00000 0.01517 D10 -1.02210 0.00000 0.00001 -0.00000 0.00001 -1.02209 D11 1.05276 0.00000 0.00001 -0.00000 0.00001 1.05277 D12 3.12415 0.00000 0.00001 -0.00000 0.00001 3.12416 D13 1.96262 0.00000 0.00001 -0.00001 -0.00000 1.96262 D14 -2.24569 -0.00000 0.00001 -0.00001 -0.00001 -2.24570 D15 -0.17431 0.00000 0.00001 -0.00001 -0.00001 -0.17431 D16 -0.02115 0.00000 0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 -0.00000 -0.00000 -0.00000 3.12576 D18 -3.01888 0.00000 0.00001 0.00001 0.00001 -3.01887 D19 0.12804 0.00000 0.00000 0.00001 0.00001 0.12805 D20 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 -0.00000 -0.00000 -0.00000 3.13555 D22 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D23 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 0.00000 -0.00000 -0.00737 D29 3.13986 -0.00000 -0.00000 0.00000 -0.00000 3.13986 D30 -0.90952 -0.00000 0.00002 0.00000 0.00002 -0.90951 D31 1.23910 0.00000 0.00002 0.00000 0.00002 1.23912 D32 -2.99363 -0.00000 0.00002 0.00000 0.00002 -2.99361 D33 -2.97549 0.00000 0.00002 0.00000 0.00002 -2.97547 D34 -0.82686 0.00000 0.00002 0.00000 0.00002 -0.82684 D35 1.22359 0.00000 0.00002 0.00000 0.00002 1.22361 D36 1.18433 0.00000 0.00002 0.00000 0.00002 1.18435 D37 -2.95023 0.00000 0.00002 0.00000 0.00002 -2.95021 D38 -0.89978 0.00000 0.00002 0.00000 0.00002 -0.89976 D39 1.29235 -0.00000 0.00001 0.00000 0.00001 1.29236 D40 -0.78821 0.00000 0.00001 0.00000 0.00001 -0.78820 D41 -2.89798 0.00000 0.00001 0.00000 0.00001 -2.89797 D42 -2.94351 -0.00000 0.00000 0.00000 0.00001 -2.94351 D43 1.25911 0.00000 0.00001 0.00000 0.00001 1.25912 D44 -0.85066 0.00000 0.00001 0.00000 0.00001 -0.85066 D45 -0.83204 -0.00000 0.00000 0.00000 0.00001 -0.83203 D46 -2.91260 0.00000 0.00001 0.00000 0.00001 -2.91259 D47 1.26081 -0.00000 0.00001 0.00000 0.00001 1.26082 D48 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03555 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 0.00000 0.00000 0.00000 0.00000 1.19039 D51 -1.94769 0.00000 0.00000 0.00000 0.00001 -1.94768 D52 -0.92829 -0.00000 0.00000 0.00000 0.00000 -0.92828 D53 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 0.00000 0.00000 0.00000 0.00001 1.10990 D55 -0.99033 0.00000 0.00000 0.00000 0.00001 -0.99032 D56 -3.08490 0.00000 0.00000 0.00000 0.00001 -3.08489 D57 -1.05466 -0.00000 0.00000 0.00000 0.00001 -1.05465 D58 3.12831 -0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 -0.00000 0.00000 0.00000 0.00001 1.03374 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05927 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03530 D63 1.86273 0.00000 0.00000 -0.00001 -0.00000 1.86273 D64 -1.27690 0.00000 0.00000 -0.00001 -0.00000 -1.27691 D65 -2.26087 0.00000 0.00000 -0.00001 -0.00000 -2.26088 D66 0.88267 -0.00000 0.00000 -0.00001 -0.00000 0.88267 D67 -0.17235 0.00000 0.00000 -0.00001 -0.00001 -0.17236 D68 2.97119 -0.00000 0.00000 -0.00001 -0.00000 2.97119 D69 0.00876 0.00000 0.00000 0.00000 0.00000 0.00876 D70 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D78 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 0.00000 0.00000 0.00685 D89 -2.95276 0.00000 0.00001 0.00003 0.00004 -2.95273 D90 0.18918 0.00000 0.00001 0.00003 0.00004 0.18922 D91 0.19859 0.00000 0.00001 0.00003 0.00004 0.19863 D92 -2.94264 0.00000 0.00001 0.00003 0.00004 -2.94260 D93 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 -0.00000 0.00000 0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.191833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744508 -1.571576 2.611211 2 9 0 -3.549513 -0.897115 1.751083 3 9 0 -6.947300 -0.978522 -1.464749 4 8 0 -0.786415 0.288430 -1.238379 5 7 0 -2.180514 2.002258 0.773476 6 7 0 1.563256 -1.046937 0.241365 7 7 0 -1.974244 2.736709 -0.338717 8 7 0 -3.798868 3.473447 0.762259 9 7 0 8.678227 0.816131 -1.719443 10 6 0 -1.504052 -0.188475 -0.127718 11 6 0 -0.870761 -1.550160 0.279572 12 6 0 -1.369823 0.828205 1.031384 13 6 0 -2.977508 -0.400398 -0.488771 14 6 0 -0.778381 -2.495463 -0.920805 15 6 0 0.492169 -1.365275 0.895438 16 6 0 -3.933654 -0.749678 0.462343 17 6 0 -3.426582 -0.254430 -1.801819 18 6 0 2.659910 -0.941223 1.072561 19 6 0 -5.271455 -0.949370 0.170853 20 6 0 -4.760817 -0.446794 -2.148046 21 6 0 -3.278466 2.444672 1.407125 22 6 0 2.403254 -1.186812 2.393780 23 6 0 -5.659423 -0.790778 -1.151130 24 6 0 3.963368 -0.574834 0.487436 25 6 0 -2.968136 3.607878 -0.299691 26 6 0 5.148917 -0.668169 1.227462 27 6 0 4.018637 -0.123095 -0.836912 28 6 0 6.363542 -0.309355 0.665081 29 6 0 5.229486 0.236655 -1.409412 30 6 0 6.405822 0.145868 -0.657918 31 6 0 7.664672 0.517232 -1.246605 32 1 0 -1.528612 -1.982817 1.041191 33 1 0 -0.322131 1.130793 1.103905 34 1 0 -1.694203 0.405384 1.982302 35 1 0 -0.109006 -2.071964 -1.670132 36 1 0 -1.764313 -2.646626 -1.366345 37 1 0 -0.385596 -3.463924 -0.603915 38 1 0 -1.010279 1.228964 -1.350765 39 1 0 -2.700472 0.008081 -2.562261 40 1 0 -5.980409 -1.215591 0.944482 41 1 0 -5.107692 -0.334456 -3.167999 42 1 0 -3.645421 1.993846 2.318745 43 1 0 3.080914 -1.154945 3.233786 44 1 0 -3.090154 4.364751 -1.060834 45 1 0 5.128715 -1.036466 2.247634 46 1 0 3.098638 -0.057509 -1.406014 47 1 0 7.280446 -0.384512 1.238727 48 1 0 5.271318 0.588780 -2.434038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430951 0.000000 3 F 8.725198 4.679013 0.000000 4 O 4.541222 4.239943 6.293879 0.000000 5 N 4.970444 3.352049 6.051194 2.988023 0.000000 6 N 2.561594 5.333113 8.680153 3.081201 4.857627 7 N 5.886851 4.478104 6.308897 2.866077 1.348681 8 N 7.036559 4.487958 5.890010 4.818897 2.187143 9 N 9.348776 12.825654 15.730313 9.491540 11.204187 10 C 3.804041 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347736 2.385729 3.818254 12 C 3.567239 2.871539 6.372063 2.404901 1.449875 13 C 4.983468 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168079 6.375935 2.801960 5.006602 15 C 1.746457 4.157703 7.814459 2.987088 4.300976 16 C 5.213286 1.352832 3.584427 3.724949 3.277721 17 C 6.213510 3.612654 3.610177 2.753661 3.643827 18 C 2.536445 6.246540 9.936690 4.327776 5.673027 19 C 6.521833 2.337722 2.341901 4.861447 4.316153 20 C 7.363713 4.107707 2.351667 4.142936 4.603380 21 C 5.810714 3.370358 5.781545 4.225919 1.342661 22 C 1.716613 5.994366 10.117534 5.054000 5.814335 23 C 7.468279 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625224 11.091288 5.126802 6.668622 25 C 7.005984 4.983837 6.182731 4.081638 2.085677 26 C 4.704224 8.717183 12.396080 6.497971 7.813952 27 C 4.970671 8.035777 11.017155 4.839323 6.748329 28 C 6.078994 9.989671 13.496758 7.423099 8.851904 29 C 6.288890 9.399201 12.237394 6.018554 7.924043 30 C 6.759238 10.295620 13.424645 7.217030 8.900575 31 C 8.193567 11.693779 14.689949 8.454188 10.159416 32 H 2.793055 2.401403 6.053968 3.302403 4.046909 33 H 3.272995 3.866166 7.412156 2.532080 2.078995 34 H 3.201751 2.278626 6.433691 3.348215 2.061011 35 H 4.394175 4.992201 6.928208 2.493342 5.182823 36 H 4.823989 3.995758 5.445696 3.096323 5.134606 37 H 3.898096 4.705836 7.069245 3.826665 5.915917 38 H 5.159415 4.537553 6.335156 0.973319 2.545552 39 H 6.413113 4.488339 4.495939 2.344115 3.921000 40 H 6.937523 2.580948 2.606813 5.831342 4.982268 41 H 8.317330 5.190557 2.588443 4.773348 5.437263 42 H 5.662971 2.947726 5.835427 4.871909 2.129291 43 H 2.453564 6.799077 11.075759 6.086036 6.610876 44 H 7.964203 5.983737 6.602369 4.685630 3.126261 45 H 4.431681 8.693538 12.633894 6.992596 8.051821 46 H 4.896165 7.407437 10.088240 3.904025 6.071431 47 H 6.783164 10.854182 14.494495 8.465409 9.768465 48 H 7.114330 9.875737 12.356803 6.181904 8.235039 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611742 10.911928 12.996080 0.000000 10 C 3.206487 2.970237 4.412246 10.354789 0.000000 11 C 2.485786 4.469586 5.834674 10.038853 1.555997 12 C 3.569767 2.425880 3.601388 10.417798 1.547634 13 C 4.644313 3.297044 4.152877 11.783491 1.531777 14 C 2.988667 5.398569 6.898112 10.051463 2.545149 15 C 1.294749 4.942935 6.468692 8.866097 2.533102 16 C 5.509375 4.078711 4.235907 12.894631 2.562437 17 C 5.449876 3.632750 4.539842 12.152337 2.550115 18 C 1.380113 6.082292 7.829522 6.863216 4.398395 19 C 6.835770 4.971765 4.698892 14.187454 3.855052 20 C 6.786999 4.601452 4.976295 13.505058 3.841220 21 C 6.082154 2.198692 1.321003 12.465556 3.526719 22 C 2.314747 6.482519 7.927560 7.765673 4.756225 23 C 7.360146 5.165630 5.030541 14.438607 4.321718 24 C 2.458449 6.848656 8.758792 5.388413 5.515467 25 C 6.518707 1.322224 1.354964 12.060154 4.072519 26 C 3.738024 8.048947 9.870779 4.831504 6.806513 27 C 2.836382 6.658926 8.752477 4.834541 5.568422 28 C 4.875071 8.933353 10.844060 3.508624 7.908362 29 C 4.220653 7.700024 9.833827 3.510802 6.867606 30 C 5.067735 8.777235 10.827068 2.596135 7.934671 31 C 6.472091 9.932726 12.007810 1.157675 9.263663 32 H 3.327948 4.937273 5.916307 10.937768 2.141638 33 H 3.006853 2.718382 4.206239 9.438049 2.157383 34 H 3.968769 3.301610 3.915499 11.020841 2.200229 35 H 2.738789 5.326830 7.091065 9.249810 2.805838 36 H 4.026966 5.484559 6.791588 11.007362 2.764858 37 H 3.217817 6.406402 7.851368 10.085443 3.493748 38 H 3.786513 2.055910 4.156778 9.704304 1.936180 39 H 5.210830 3.594019 4.926223 11.438448 2.719753 40 H 7.578238 5.772057 5.174882 15.036623 4.716180 41 H 7.525485 5.220669 5.626729 13.909483 4.717079 42 H 6.379042 3.225955 2.153002 13.021762 3.915758 43 H 3.357013 7.311797 8.652275 7.729782 5.766775 44 H 7.255088 2.101720 2.149503 12.309398 4.911037 45 H 4.091176 8.448555 10.111746 5.636387 7.096125 46 H 2.459721 5.889050 8.046407 5.656262 4.778698 47 H 5.841216 9.893414 11.741469 3.485127 8.892301 48 H 4.856241 7.842330 10.040214 3.488462 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067917 0.000000 15 C 1.507002 2.880425 3.858197 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862203 4.489370 17 C 3.541656 3.664614 1.395375 3.579300 4.885262 18 C 3.669506 4.401286 5.874583 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875432 5.823862 20 C 4.716278 4.820087 2.436296 4.643594 6.140054 21 C 4.798656 2.529242 3.432116 6.006215 5.384720 22 C 3.914215 4.489157 6.154685 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175285 6.508501 24 C 4.935917 5.541419 7.011360 5.306236 3.583362 25 C 5.598203 3.471735 4.012743 6.513952 6.175297 26 C 6.157348 6.691155 8.309991 6.564063 4.720328 27 C 5.214333 5.781955 7.010288 5.352247 4.120682 28 C 7.350059 7.825162 9.412486 7.635520 5.970013 29 C 6.577111 7.061040 8.283004 6.617980 5.506421 30 C 7.530210 7.986237 9.400739 7.658884 6.298234 31 C 8.913863 9.322449 10.708518 8.970375 7.718613 32 H 1.095456 2.815520 2.635172 2.162194 2.118056 33 H 2.857976 1.092922 3.454300 4.178200 2.633800 34 H 2.720569 1.090066 2.898682 4.204958 3.016079 35 H 2.157289 4.159186 3.523926 1.090369 2.728181 36 H 2.170188 4.240185 2.699540 1.092437 3.442272 37 H 2.162967 4.697368 4.014531 1.092069 2.724492 38 H 3.225057 2.442236 2.695894 3.756328 3.746045 39 H 3.721823 3.918867 2.131424 3.557604 4.902525 40 H 5.163579 5.044022 3.425809 5.672607 6.474495 41 H 5.596004 5.740928 3.423491 5.335050 6.995180 42 H 4.941350 2.862580 3.749754 6.234461 5.516262 43 H 4.949679 5.347197 7.150612 5.826815 3.494812 44 H 6.458216 4.454669 4.800686 7.240610 7.035143 45 H 6.334893 6.869298 8.579239 6.860135 4.840878 46 H 4.563479 5.166483 6.154548 4.605467 3.714918 47 H 8.289807 8.737324 10.402410 8.606067 6.867346 48 H 7.047261 7.494747 8.532624 6.957103 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624510 6.766028 0.000000 19 C 1.383674 2.788894 7.982461 0.000000 20 C 2.755008 1.391782 8.104564 2.427061 0.000000 21 C 3.394961 4.195761 6.844014 4.125517 4.816345 22 C 6.639122 7.242885 1.368139 7.993682 8.514677 23 C 2.362893 2.386764 8.612708 1.386834 1.385518 24 C 7.898997 7.743043 1.474997 9.247835 9.114470 25 C 4.527827 4.169410 7.365615 5.127884 4.803175 26 C 9.115106 9.104225 2.508727 10.477579 10.471193 27 C 8.082054 7.508634 2.482249 9.381051 8.882717 28 C 10.308600 10.096294 3.779179 11.663063 11.475362 29 C 9.404225 8.678863 3.761690 10.685207 10.040858 30 C 10.438475 9.906812 4.267105 11.757772 11.281203 31 C 11.791808 11.131921 5.705548 13.095934 12.495388 32 H 2.764041 3.830446 4.316204 3.979243 4.793511 33 H 4.121998 4.472102 3.631364 5.449171 5.724150 34 H 2.942717 4.213795 4.647502 4.232427 5.214413 35 H 4.574257 3.785113 4.058058 5.594669 4.950649 36 H 3.412997 2.945399 5.332018 4.188519 3.798598 37 H 4.592685 4.580767 4.295311 5.549312 5.534435 38 H 3.968439 2.870963 4.904336 5.021761 4.184538 39 H 3.353083 1.083707 6.545747 3.872541 2.150234 40 H 2.153773 3.871438 8.645623 1.082586 3.412065 41 H 3.837988 2.167713 8.870521 3.398951 1.083164 42 H 3.325091 4.699116 7.065748 3.989981 5.210860 43 H 7.553099 8.277425 2.212197 8.898646 9.537208 44 H 5.402679 4.690317 8.109745 5.874947 5.208081 45 H 9.240998 9.497513 2.735848 10.605854 10.838476 46 H 7.309104 6.540180 2.667728 8.563900 7.903999 47 H 11.246873 11.131141 4.656919 12.609903 12.508642 48 H 9.742279 8.761517 4.632127 10.968201 10.089496 21 22 23 24 25 21 C 0.000000 22 C 6.814919 0.000000 23 C 4.762537 8.816462 0.000000 24 C 7.899836 2.538231 9.763690 0.000000 25 C 2.088677 7.687371 5.226485 8.133904 0.000000 26 C 8.985703 3.027863 11.067654 1.400670 9.300716 27 C 8.054616 3.765412 9.706152 1.400365 7.938750 28 C 10.055030 4.409333 12.168899 2.421337 10.166401 29 C 9.230030 4.947536 10.940323 2.420661 8.932951 30 C 10.165350 5.206673 12.111594 2.792280 9.999246 31 C 11.424079 6.621079 13.388485 4.230740 11.113296 32 H 4.774784 4.233520 4.826058 5.696570 5.926724 33 H 3.249328 3.802999 6.104450 4.653462 3.886819 34 H 2.645641 4.415151 5.193474 5.933259 4.133565 35 H 6.317831 4.859046 5.719959 4.845692 6.504870 36 H 5.992170 5.799846 4.319996 6.366723 6.457999 37 H 6.879279 4.684986 5.937879 5.333983 7.534749 38 H 3.772078 5.613360 5.072845 5.600879 3.255332 39 H 4.693302 7.213746 3.374146 7.351681 4.260212 40 H 4.572971 8.508062 2.162195 9.974877 5.821307 41 H 5.656976 9.384786 2.140186 9.782848 5.324179 42 H 1.081181 6.834375 4.883685 8.236837 3.149607 43 H 7.532307 1.079745 9.785377 2.942395 8.471183 44 H 3.132568 8.540009 5.760970 8.749218 1.080316 45 H 9.138133 2.733514 11.313526 2.160887 9.675628 46 H 7.405547 4.024590 8.792400 2.144887 7.173894 47 H 10.932670 5.075907 13.164980 3.406416 11.105824 48 H 9.554982 5.889512 11.091895 3.405840 9.031001 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144738 8.076387 7.523523 8.388892 33 H 5.760547 4.917446 6.853089 6.159277 7.024205 34 H 6.967826 6.392479 8.195925 7.711657 8.523410 35 H 6.165424 4.640020 7.103090 5.822129 6.956029 36 H 7.644271 6.331747 8.697791 7.564945 8.663198 37 H 6.465371 5.532874 7.557283 6.772906 7.691350 38 H 6.941331 5.232791 7.797647 6.318448 7.526732 39 H 8.742553 6.938333 9.626674 8.016579 9.304305 40 H 11.146374 10.215079 12.380326 11.546063 12.563438 41 H 11.163757 9.421704 12.094724 10.501239 11.793736 42 H 9.252978 8.554378 10.402821 9.785236 10.644389 43 H 2.922144 4.302862 4.253107 5.302094 5.281334 44 H 9.922141 8.409864 10.686366 9.294035 10.398792 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348077 3.339775 0.000000 34 H 9.900853 2.572278 1.783362 0.000000 35 H 8.204474 3.061781 4.242447 4.689390 0.000000 36 H 9.946362 2.508471 4.738240 4.531348 1.778360 37 H 9.003859 2.491292 4.902255 4.834512 1.775070 38 H 8.704723 4.038027 2.551194 3.500767 3.436628 39 H 10.460708 4.280397 4.511957 4.671561 3.440665 40 H 13.928094 4.518461 6.127564 4.698531 6.484054 41 H 12.944127 5.765777 6.580099 6.222931 5.499945 42 H 11.950327 4.682614 3.642108 2.538436 6.704341 43 H 6.624267 5.171129 4.619709 5.177121 5.921565 44 H 11.423844 6.866479 4.775618 5.185165 7.119676 45 H 4.588547 6.831624 5.976358 6.978649 6.622301 46 H 4.604824 5.577371 4.406066 5.887808 3.796942 47 H 2.671638 8.955060 7.753290 9.039976 8.118680 48 H 2.672688 8.057877 6.640594 8.249617 6.050702 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948292 4.792829 0.000000 39 H 3.058443 4.609619 2.411437 0.000000 40 H 5.016298 6.225309 5.995515 4.955059 0.000000 41 H 4.446376 6.218222 4.747148 2.505785 4.295408 42 H 6.217108 6.996831 4.581956 5.353543 4.200150 43 H 6.845623 5.663570 6.590827 8.268689 9.346239 44 H 7.142170 8.295273 3.774003 4.624577 6.596596 45 H 7.947786 6.665696 7.467791 9.247829 11.186730 46 H 5.509392 4.938311 4.305957 5.913619 9.449608 47 H 9.680456 8.464414 8.834303 10.687393 13.290130 48 H 7.817156 7.195446 6.406386 7.993941 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426376 7.483032 0.000000 44 H 5.531107 4.165461 9.326998 0.000000 45 H 11.601979 9.282957 2.275965 10.376363 0.000000 46 H 8.397925 7.972717 4.767854 7.614242 4.292868 47 H 13.148677 11.233770 4.712737 11.635843 2.464323 48 H 10.445808 10.201539 6.321604 9.276738 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891432 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3193669940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000004 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.33D-15 for 243. 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 4.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3081 376. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000012 -0.000002927 -0.000001710 2 9 0.000000029 -0.000002319 -0.000000978 3 9 0.000000024 0.000001163 -0.000001168 4 8 -0.000000006 0.000001420 0.000000416 5 7 -0.000000354 -0.000001187 0.000002327 6 7 0.000000160 -0.000000163 -0.000001079 7 7 -0.000000093 0.000000224 0.000003335 8 7 -0.000000258 -0.000001089 0.000004039 9 7 -0.000000032 0.000002581 0.000001252 10 6 -0.000000010 0.000000004 0.000000046 11 6 0.000000062 -0.000000380 -0.000001742 12 6 -0.000000118 -0.000001314 0.000001083 13 6 -0.000000020 0.000000223 -0.000000536 14 6 0.000000103 0.000000921 -0.000002839 15 6 0.000000097 -0.000001069 -0.000001402 16 6 0.000000093 -0.000000825 -0.000000842 17 6 0.000000053 0.000001861 -0.000000237 18 6 0.000000001 -0.000000999 -0.000000856 19 6 -0.000000039 -0.000000613 -0.000001162 20 6 0.000000049 0.000002131 -0.000000510 21 6 -0.000000023 -0.000001966 0.000002873 22 6 0.000000121 -0.000002762 -0.000001292 23 6 0.000000187 0.000000912 -0.000000797 24 6 0.000000022 -0.000000300 -0.000000479 25 6 -0.000000373 0.000000111 0.000004329 26 6 -0.000000035 -0.000001017 -0.000000572 27 6 -0.000000027 0.000001177 0.000000066 28 6 -0.000000076 -0.000000397 -0.000000019 29 6 -0.000000052 0.000001994 0.000000488 30 6 0.000000048 0.000001197 0.000000404 31 6 0.000000035 0.000002100 0.000000819 32 1 0.000000238 -0.000001290 -0.000002113 33 1 -0.000000094 -0.000001362 0.000001429 34 1 -0.000000092 -0.000002416 0.000000561 35 1 0.000000177 0.000001930 -0.000002302 36 1 0.000000222 0.000001431 -0.000002991 37 1 0.000000263 0.000000650 -0.000003919 38 1 -0.000000012 0.000001514 0.000001585 39 1 0.000000041 0.000002769 0.000000092 40 1 0.000000090 -0.000001564 -0.000001386 41 1 0.000000075 0.000003296 -0.000000379 42 1 -0.000000245 -0.000002965 0.000002359 43 1 -0.000000005 -0.000003575 -0.000001196 44 1 -0.000000331 0.000000990 0.000005152 45 1 0.000000032 -0.000002246 -0.000000980 46 1 0.000000049 0.000001860 0.000000114 47 1 0.000000025 -0.000000930 -0.000000159 48 1 -0.000000012 0.000003218 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001475 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 0.000000034 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= -2.64D-11 DEPred=-2.19D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.18807680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 -0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 0.00000 0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 0.00000 0.00000 0.00000 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-3.13240 D102 0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.965089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571586 2.611212 2 9 0 -3.549522 -0.897130 1.751077 3 9 0 -6.947294 -0.978520 -1.464772 4 8 0 -0.786410 0.288434 -1.238367 5 7 0 -2.180518 2.002256 0.773484 6 7 0 1.563254 -1.046936 0.241366 7 7 0 -1.974236 2.736712 -0.338703 8 7 0 -3.798859 3.473459 0.762268 9 7 0 8.678221 0.816136 -1.719456 10 6 0 -1.504054 -0.188476 -0.127711 11 6 0 -0.870763 -1.550161 0.279578 12 6 0 -1.369832 0.828199 1.031395 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778387 -2.495466 -0.920798 15 6 0 0.492170 -1.365277 0.895441 16 6 0 -3.933657 -0.749685 0.462335 17 6 0 -3.426576 -0.254422 -1.801822 18 6 0 2.659911 -0.941227 1.072560 19 6 0 -5.271457 -0.949377 0.170838 20 6 0 -4.760809 -0.446785 -2.148056 21 6 0 -3.278469 2.444676 1.407131 22 6 0 2.403259 -1.186824 2.393778 23 6 0 -5.659419 -0.790777 -1.151146 24 6 0 3.963367 -0.574836 0.487433 25 6 0 -2.968120 3.607888 -0.299677 26 6 0 5.148914 -0.668136 1.227466 27 6 0 4.018637 -0.123128 -0.836927 28 6 0 6.363537 -0.309321 0.665083 29 6 0 5.229485 0.236623 -1.409429 30 6 0 6.405818 0.145870 -0.657927 31 6 0 7.664667 0.517237 -1.246616 32 1 0 -1.528611 -1.982816 1.041200 33 1 0 -0.322140 1.130786 1.103926 34 1 0 -1.694221 0.405376 1.982309 35 1 0 -0.109016 -2.071967 -1.670129 36 1 0 -1.764321 -2.646630 -1.366333 37 1 0 -0.385599 -3.463926 -0.603908 38 1 0 -1.010270 1.228970 -1.350747 39 1 0 -2.700462 0.008095 -2.562258 40 1 0 -5.980414 -1.215604 0.944462 41 1 0 -5.107679 -0.334441 -3.168009 42 1 0 -3.645432 1.993848 2.318747 43 1 0 3.080922 -1.154964 3.233782 44 1 0 -3.090130 4.364767 -1.060816 45 1 0 5.128711 -1.036405 2.247649 46 1 0 3.098641 -0.057566 -1.406035 47 1 0 7.280439 -0.384452 1.238737 48 1 0 5.271317 0.588724 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970452 3.352058 6.051196 2.988020 0.000000 6 N 2.561594 5.333118 8.680151 3.081193 4.857628 7 N 5.886852 4.478115 6.308906 2.866076 1.348681 8 N 7.036569 4.487980 5.890032 4.818898 2.187143 9 N 9.348777 12.825661 15.730301 9.491531 11.204189 10 C 3.804043 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347737 2.385729 3.818254 12 C 3.567246 2.871542 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955740 4.168067 6.375928 2.801966 5.006602 15 C 1.746457 4.157709 7.814462 2.987083 4.300978 16 C 5.213297 1.352832 3.584427 3.724949 3.277726 17 C 6.213515 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246549 9.936691 4.327768 5.673031 19 C 6.521845 2.337722 2.341901 4.861448 4.316158 20 C 7.363720 4.107707 2.351667 4.142937 4.603379 21 C 5.810727 3.370376 5.781555 4.225919 1.342661 22 C 1.716613 5.994380 10.117542 5.053994 5.814344 23 C 7.468289 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625233 11.091285 5.126793 6.668625 25 C 7.005988 4.983855 6.182751 4.081639 2.085677 26 C 4.704224 8.717189 12.396078 6.497956 7.813941 27 C 4.970672 8.035787 11.017148 4.839320 6.748349 28 C 6.078994 9.989677 13.496753 7.423085 8.851894 29 C 6.288891 9.399210 12.237385 6.018550 7.924059 30 C 6.759239 10.295628 13.424637 7.217021 8.900578 31 C 8.193568 11.693786 14.689939 8.454178 10.159417 32 H 2.793052 2.401400 6.053977 3.302403 4.046907 33 H 3.272991 3.866166 7.412156 2.532082 2.078995 34 H 3.201768 2.278625 6.433686 3.348215 2.061011 35 H 4.394175 4.992191 6.928192 2.493346 5.182823 36 H 4.823986 3.995740 5.445686 3.096335 5.134606 37 H 3.898090 4.705826 7.069241 3.826669 5.915918 38 H 5.159408 4.537556 6.335161 0.973319 2.545547 39 H 6.413115 4.488339 4.495939 2.344114 3.920994 40 H 6.937537 2.580947 2.606813 5.831342 4.982275 41 H 8.317336 5.190557 2.588443 4.773349 5.437260 42 H 5.662991 2.947745 5.835434 4.871909 2.129291 43 H 2.453563 6.799094 11.075769 6.086031 6.610889 44 H 7.964204 5.983756 6.602395 4.685630 3.126261 45 H 4.431680 8.693544 12.633896 6.992580 8.051798 46 H 4.896167 7.407449 10.088232 3.904031 6.071466 47 H 6.783163 10.854187 14.494491 8.465393 9.768446 48 H 7.114331 9.875746 12.356790 6.181904 8.235065 6 7 8 9 10 6 N 0.000000 7 N 5.212131 0.000000 8 N 7.032608 2.254814 0.000000 9 N 7.611742 10.911917 12.996071 0.000000 10 C 3.206486 2.970238 4.412252 10.354787 0.000000 11 C 2.485786 4.469586 5.834681 10.038854 1.555997 12 C 3.569772 2.425880 3.601389 10.417807 1.547634 13 C 4.644312 3.297050 4.152890 11.783486 1.531778 14 C 2.988670 5.398572 6.898118 10.051467 2.545149 15 C 1.294749 4.942933 6.468697 8.866097 2.533102 16 C 5.509376 4.078721 4.235928 12.894630 2.562437 17 C 5.449872 3.632753 4.539851 12.152325 2.550116 18 C 1.380113 6.082286 7.829524 6.863216 4.398395 19 C 6.835771 4.971776 4.698916 14.187451 3.855052 20 C 6.786994 4.601457 4.976309 13.505043 3.841220 21 C 6.082158 2.198691 1.321003 12.465557 3.526723 22 C 2.314747 6.482519 7.927568 7.765674 4.756227 23 C 7.360144 5.165638 5.030561 14.438597 4.321718 24 C 2.458449 6.848648 8.758789 5.388414 5.515466 25 C 6.518702 1.322225 1.354964 12.060138 4.072523 26 C 3.738026 8.048922 9.870758 4.831504 6.806508 27 C 2.836379 6.658937 8.752492 4.834542 5.568427 28 C 4.875072 8.933329 10.844039 3.508624 7.908357 29 C 4.220651 7.700031 9.833838 3.510803 6.867609 30 C 5.067735 8.777225 10.827061 2.596135 7.934670 31 C 6.472091 9.932715 12.007802 1.157675 9.263661 32 H 3.327948 4.937273 5.916315 10.937768 2.141638 33 H 3.006858 2.718382 4.206237 9.438061 2.157383 34 H 3.968783 3.301610 3.915499 11.020859 2.200228 35 H 2.738793 5.326831 7.091068 9.249817 2.805837 36 H 4.026969 5.484566 6.791597 11.007367 2.764860 37 H 3.217819 6.406404 7.851375 10.085446 3.493748 38 H 3.786502 2.055906 4.156777 9.704290 1.936180 39 H 5.210823 3.594017 4.926226 11.438430 2.719753 40 H 7.578240 5.772069 5.174910 15.036622 4.716179 41 H 7.525480 5.220673 5.626739 13.909464 4.717079 42 H 6.379051 3.225955 2.153001 13.021771 3.915762 43 H 3.357013 7.311799 8.652287 7.729784 5.766778 44 H 7.255080 2.101720 2.149503 12.309373 4.911043 45 H 4.091181 8.448520 10.111713 5.636387 7.096118 46 H 2.459715 5.889080 8.046440 5.656262 4.778708 47 H 5.841218 9.893381 11.741437 3.485127 8.892294 48 H 4.856238 7.842348 10.040236 3.488463 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880429 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862194 4.489374 17 C 3.541658 3.664613 1.395375 3.579300 4.885263 18 C 3.669506 4.401294 5.874584 4.267438 2.215917 19 C 4.442845 4.372987 2.449217 4.875422 5.823866 20 C 4.716280 4.820085 2.436296 4.643591 6.140055 21 C 4.798660 2.529243 3.432124 6.006219 5.384727 22 C 3.914214 4.489167 6.154690 4.777220 2.434979 23 C 5.055182 5.077906 2.789943 5.175278 6.508503 24 C 4.935917 5.541427 7.011358 5.306239 3.583362 25 C 5.598206 3.471736 4.012756 6.513959 6.175297 26 C 6.157351 6.691152 8.309987 6.564074 4.720330 27 C 5.214330 5.781976 7.010288 5.352239 4.120680 28 C 7.350061 7.825160 9.412481 7.635531 5.970014 29 C 6.577109 7.061060 8.283002 6.617975 5.506420 30 C 7.530210 7.986246 9.400735 7.658888 6.298234 31 C 8.913864 9.322457 10.708514 8.970379 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118054 33 H 2.857973 1.092922 3.454300 4.178202 2.633799 34 H 2.720570 1.090066 2.898678 4.204958 3.016090 35 H 2.157289 4.159189 3.523917 1.090369 2.728183 36 H 2.170188 4.240185 2.699536 1.092437 3.442272 37 H 2.162968 4.697368 4.014529 1.092069 2.724491 38 H 3.225056 2.442234 2.695898 3.756334 3.746038 39 H 3.721827 3.918864 2.131423 3.557609 4.902523 40 H 5.163578 5.044022 3.425809 5.672595 6.474500 41 H 5.596007 5.740926 3.423491 5.335050 6.995181 42 H 4.941356 2.862581 3.749761 6.234464 5.516273 43 H 4.949678 5.347210 7.150618 5.826813 3.494812 44 H 6.458220 4.454670 4.800700 7.240618 7.035141 45 H 6.334898 6.869285 8.579236 6.860155 4.840882 46 H 4.563475 5.166517 6.154550 4.605449 3.714915 47 H 8.289810 8.737316 10.402404 8.606082 6.867348 48 H 7.047257 7.494773 8.532622 6.957092 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394975 4.195765 6.844021 4.125533 4.816351 22 C 6.639132 7.242887 1.368139 7.993692 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899000 7.743036 1.474997 9.247837 9.114463 25 C 4.527844 4.169420 7.365610 5.127905 4.803188 26 C 9.115107 9.104217 2.508727 10.477580 10.471187 27 C 8.082057 7.508626 2.482250 9.381051 8.882707 28 C 10.308601 10.096284 3.779179 11.663063 11.475353 29 C 9.404227 8.678853 3.761690 10.685205 10.040845 30 C 10.438475 9.906801 4.267106 11.757771 11.281192 31 C 11.791808 11.131908 5.705548 13.095932 12.495374 32 H 2.764045 3.830456 4.316202 3.979249 4.793522 33 H 4.121998 4.472102 3.631369 5.449171 5.724151 34 H 2.942713 4.213790 4.647520 4.232423 5.214408 35 H 4.574244 3.785105 4.058062 5.594655 4.950637 36 H 3.412982 2.945403 5.332019 4.188504 3.798598 37 H 4.592678 4.580770 4.295310 5.549305 5.534436 38 H 3.968443 2.870968 4.904324 5.021765 4.184543 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325104 4.699117 7.065762 3.989993 5.210862 43 H 7.553111 8.277428 2.212197 8.898658 9.537213 44 H 5.402698 4.690329 8.109736 5.874971 5.208099 45 H 9.241000 9.497507 2.735849 10.605857 10.838472 46 H 7.309108 6.540173 2.667728 8.563901 7.903989 47 H 11.246873 11.131131 4.656919 12.609902 12.508633 48 H 9.742280 8.761506 4.632127 10.968197 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762548 8.816469 0.000000 24 C 7.899841 2.538232 9.763687 0.000000 25 C 2.088677 7.687372 5.226504 8.133895 0.000000 26 C 8.985692 3.027860 11.067651 1.400670 9.300688 27 C 8.054636 3.765415 9.706146 1.400365 7.938760 28 C 10.055019 4.409331 12.168893 2.421337 10.166372 29 C 9.230047 4.947538 10.940315 2.420662 8.932956 30 C 10.165352 5.206674 12.111586 2.792281 9.999232 31 C 11.424080 6.621080 13.388476 4.230741 11.113280 32 H 4.774788 4.233518 4.826067 5.696568 5.926729 33 H 3.249326 3.803003 6.104450 4.653470 3.886818 34 H 2.645641 4.415173 5.193469 5.933277 4.133565 35 H 6.317833 4.859048 5.719945 4.845697 6.504873 36 H 5.992174 5.799845 4.319987 6.366726 6.458010 37 H 6.879284 4.684981 5.937876 5.333983 7.534755 38 H 3.772076 5.613351 5.072850 5.600865 3.255331 39 H 4.693300 7.213744 3.374146 7.351670 4.260214 40 H 4.572988 8.508074 2.162196 9.974881 5.821329 41 H 5.656979 9.384787 2.140186 9.782839 5.324190 42 H 1.081181 6.834396 4.883691 8.236849 3.149607 43 H 7.532324 1.079745 9.785386 2.942396 8.471187 44 H 3.132568 8.540006 5.760993 8.749204 1.080316 45 H 9.138111 2.733508 11.313527 2.160887 9.675589 46 H 7.405582 4.024594 8.792394 2.144887 7.173924 47 H 10.932650 5.075904 13.164975 3.406416 11.105785 48 H 9.555008 5.889515 11.091885 3.405840 9.031018 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144735 8.076388 7.523520 8.388892 33 H 5.760539 4.917475 6.853085 6.159303 7.024216 34 H 6.967834 6.392508 8.195935 7.711683 8.523428 35 H 6.165438 4.640013 7.103104 5.822125 6.956035 36 H 7.644283 6.331741 8.697802 7.564941 8.663202 37 H 6.465385 5.532859 7.557295 6.772894 7.691352 38 H 6.941307 5.232790 7.797624 6.318444 7.526717 39 H 8.742540 6.938320 9.626659 8.016564 9.304290 40 H 11.146378 10.215081 12.380329 11.546064 12.563440 41 H 11.163748 9.421691 12.094711 10.501222 11.793720 42 H 9.252977 8.554404 10.402820 9.785258 10.644400 43 H 2.922139 4.302867 4.253104 5.302098 5.281336 44 H 9.922106 8.409869 10.686330 9.294034 10.398771 45 H 1.084805 3.403079 2.134938 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348088 3.339764 0.000000 34 H 9.900871 2.572271 1.783362 0.000000 35 H 8.204480 3.061781 4.242456 4.689393 0.000000 36 H 9.946367 2.508471 4.738243 4.531342 1.778360 37 H 9.003861 2.491293 4.902255 4.834512 1.775070 38 H 8.704708 4.038027 2.551193 3.500765 3.436633 39 H 10.460690 4.280406 4.511958 4.671557 3.440660 40 H 13.928094 4.518465 6.127564 4.698527 6.484039 41 H 12.944108 5.765789 6.580100 6.222925 5.499934 42 H 11.950336 4.682619 3.642106 2.538436 6.704344 43 H 6.624269 5.171126 4.619715 5.177145 5.921566 44 H 11.423820 6.866486 4.775616 5.185165 7.119680 45 H 4.588547 6.831628 5.976336 6.978649 6.622323 46 H 4.604824 5.577366 4.406113 5.887845 3.796923 47 H 2.671639 8.955062 7.753278 9.039980 8.118698 48 H 2.672689 8.057872 6.640630 8.249648 6.050691 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948305 4.792833 0.000000 39 H 3.058457 4.609626 2.411440 0.000000 40 H 5.016278 6.225299 5.995520 4.955059 0.000000 41 H 4.446380 6.218225 4.747153 2.505785 4.295409 42 H 6.217108 6.996836 4.581954 5.353541 4.200165 43 H 6.845620 5.663562 6.590819 8.268687 9.346254 44 H 7.142184 8.295280 3.774003 4.624582 6.596622 45 H 7.947804 6.665722 7.467762 9.247818 11.186736 46 H 5.509377 4.938282 4.305971 5.913608 9.449610 47 H 9.680471 8.464434 8.834275 10.687378 13.290133 48 H 7.817147 7.195426 6.406390 7.993925 11.885769 41 42 43 44 45 41 H 0.000000 42 H 6.137067 0.000000 43 H 10.426379 7.483057 0.000000 44 H 5.531123 4.165460 9.326997 0.000000 45 H 11.601974 9.282946 2.275952 10.376316 0.000000 46 H 8.397911 7.972755 4.767861 7.614269 4.292868 47 H 13.148665 11.233761 4.712732 11.635794 2.464321 48 H 10.445788 10.201569 6.321610 9.276751 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891419 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185548641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 819 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000090 -0.000003068 -0.000001638 2 9 0.000000035 -0.000002288 -0.000001010 3 9 0.000000176 0.000001189 -0.000001108 4 8 -0.000000022 0.000001329 0.000000473 5 7 -0.000000056 -0.000000987 0.000002575 6 7 0.000000236 -0.000000174 -0.000001062 7 7 -0.000000101 0.000000413 0.000002921 8 7 -0.000000132 -0.000001437 0.000004145 9 7 0.000000047 0.000002679 0.000001211 10 6 0.000000091 -0.000000021 -0.000000297 11 6 0.000000095 -0.000000468 -0.000001781 12 6 -0.000000116 -0.000001450 0.000001067 13 6 0.000000190 0.000000409 -0.000000293 14 6 0.000000185 0.000001077 -0.000002757 15 6 -0.000000067 -0.000001024 -0.000001471 16 6 -0.000000062 -0.000000945 -0.000000647 17 6 -0.000000052 0.000001819 -0.000000369 18 6 0.000000156 -0.000001165 -0.000000978 19 6 0.000000089 -0.000000587 -0.000001064 20 6 0.000000063 0.000002120 -0.000000433 21 6 -0.000000665 -0.000001656 0.000003014 22 6 -0.000000007 -0.000002463 -0.000001308 23 6 -0.000000000 0.000000921 -0.000001082 24 6 0.000000000 -0.000000319 -0.000000463 25 6 -0.000000299 0.000000032 0.000004332 26 6 -0.000000158 -0.000001136 -0.000000614 27 6 0.000000048 0.000001245 0.000000248 28 6 0.000000106 -0.000000353 -0.000000107 29 6 -0.000000087 0.000002081 0.000000461 30 6 -0.000000098 0.000001235 0.000000443 31 6 0.000000008 0.000001911 0.000000872 32 1 0.000000039 -0.000001374 -0.000002212 33 1 -0.000000084 -0.000001290 0.000001396 34 1 -0.000000102 -0.000002459 0.000000641 35 1 0.000000172 0.000001925 -0.000002286 36 1 0.000000186 0.000001439 -0.000002985 37 1 0.000000276 0.000000672 -0.000003910 38 1 -0.000000093 0.000001476 0.000001541 39 1 0.000000060 0.000002750 0.000000062 40 1 0.000000047 -0.000001552 -0.000001425 41 1 0.000000097 0.000003285 -0.000000318 42 1 -0.000000131 -0.000003028 0.000002378 43 1 -0.000000004 -0.000003548 -0.000001132 44 1 -0.000000264 0.000000926 0.000005147 45 1 0.000000049 -0.000002305 -0.000001024 46 1 0.000000015 0.000001894 0.000000129 47 1 0.000000022 -0.000000977 -0.000000229 48 1 0.000000023 0.000003245 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000084 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= -7.28D-12 DEPred=-9.97D-12 R= 7.30D-01 Trust test= 7.30D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.51800347D-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: 0.16221 0.83779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.736575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571572 2.611217 2 9 0 -3.549523 -0.897124 1.751078 3 9 0 -6.947292 -0.978525 -1.464774 4 8 0 -0.786409 0.288436 -1.238364 5 7 0 -2.180522 2.002258 0.773483 6 7 0 1.563256 -1.046936 0.241368 7 7 0 -1.974240 2.736713 -0.338705 8 7 0 -3.798874 3.473450 0.762256 9 7 0 8.678224 0.816129 -1.719458 10 6 0 -1.504053 -0.188473 -0.127708 11 6 0 -0.870762 -1.550157 0.279583 12 6 0 -1.369833 0.828204 1.031397 13 6 0 -2.977506 -0.400398 -0.488770 14 6 0 -0.778386 -2.495465 -0.920792 15 6 0 0.492171 -1.365272 0.895444 16 6 0 -3.933657 -0.749684 0.462336 17 6 0 -3.426573 -0.254425 -1.801821 18 6 0 2.659912 -0.941223 1.072561 19 6 0 -5.271456 -0.949376 0.170837 20 6 0 -4.760805 -0.446790 -2.148057 21 6 0 -3.278479 2.444672 1.407124 22 6 0 2.403261 -1.186812 2.393780 23 6 0 -5.659417 -0.790780 -1.151147 24 6 0 3.963370 -0.574836 0.487432 25 6 0 -2.968131 3.607883 -0.299686 26 6 0 5.148920 -0.668165 1.227457 27 6 0 4.018636 -0.123102 -0.836918 28 6 0 6.363544 -0.309352 0.665072 29 6 0 5.229483 0.236648 -1.409421 30 6 0 6.405821 0.145866 -0.657928 31 6 0 7.664670 0.517230 -1.246618 32 1 0 -1.528609 -1.982812 1.041206 33 1 0 -0.322142 1.130792 1.103926 34 1 0 -1.694221 0.405382 1.982311 35 1 0 -0.109016 -2.071966 -1.670124 36 1 0 -1.764320 -2.646631 -1.366325 37 1 0 -0.385597 -3.463923 -0.603900 38 1 0 -1.010270 1.228970 -1.350747 39 1 0 -2.700459 0.008090 -2.562258 40 1 0 -5.980414 -1.215602 0.944461 41 1 0 -5.107675 -0.334449 -3.168011 42 1 0 -3.645442 1.993843 2.318739 43 1 0 3.080923 -1.154945 3.233784 44 1 0 -3.090142 4.364758 -1.060827 45 1 0 5.128719 -1.036458 2.247631 46 1 0 3.098637 -0.057519 -1.406019 47 1 0 7.280448 -0.384506 1.238718 48 1 0 5.271314 0.588769 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541215 4.239943 6.293880 0.000000 5 N 4.970449 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333121 8.680151 3.081193 4.857633 7 N 5.886849 4.478112 6.308904 2.866076 1.348681 8 N 7.036567 4.487969 5.890015 4.818894 2.187143 9 N 9.348776 12.825664 15.730302 9.491533 11.204196 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567243 2.871541 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168067 6.375925 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213514 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327767 5.673035 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603379 21 C 5.810725 3.370367 5.781545 4.225917 1.342661 22 C 1.716613 5.994383 10.117542 5.053991 5.814344 23 C 7.468290 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625236 11.091285 5.126793 6.668631 25 C 7.005986 4.983848 6.182741 4.081636 2.085677 26 C 4.704224 8.717196 12.396078 6.497960 7.813960 27 C 4.970671 8.035787 11.017146 4.839316 6.748341 28 C 6.078994 9.989684 13.496754 7.423089 8.851912 29 C 6.288890 9.399210 12.237383 6.018546 7.924053 30 C 6.759238 10.295631 13.424637 7.217022 8.900585 31 C 8.193567 11.693789 14.689939 8.454180 10.159425 32 H 2.793053 2.401402 6.053978 3.302403 4.046906 33 H 3.272989 3.866166 7.412156 2.532081 2.078995 34 H 3.201765 2.278626 6.433689 3.348215 2.061011 35 H 4.394177 4.992191 6.928188 2.493346 5.182823 36 H 4.823987 3.995739 5.445683 3.096337 5.134606 37 H 3.898092 4.705827 7.069240 3.826669 5.915918 38 H 5.159406 4.537555 6.335160 0.973319 2.545548 39 H 6.413113 4.488339 4.495939 2.344115 3.920996 40 H 6.937540 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190556 2.588443 4.773349 5.437260 42 H 5.662989 2.947733 5.835423 4.871906 2.129291 43 H 2.453564 6.799096 11.075770 6.086027 6.610886 44 H 7.964202 5.983749 6.602382 4.685628 3.126261 45 H 4.431680 8.693553 12.633897 6.992585 8.051826 46 H 4.896165 7.407444 10.088230 3.904020 6.071443 47 H 6.783164 10.854196 14.494493 8.465399 9.768472 48 H 7.114330 9.875744 12.356788 6.181898 8.235051 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911925 12.996085 0.000000 10 C 3.206487 2.970238 4.412247 10.354789 0.000000 11 C 2.485786 4.469587 5.834676 10.038855 1.555997 12 C 3.569777 2.425880 3.601389 10.417812 1.547634 13 C 4.644312 3.297049 4.152880 11.783488 1.531777 14 C 2.988668 5.398572 6.898111 10.051467 2.545149 15 C 1.294749 4.942933 6.468696 8.866098 2.533102 16 C 5.509377 4.078719 4.235915 12.894633 2.562437 17 C 5.449871 3.632753 4.539841 12.152325 2.550115 18 C 1.380113 6.082290 7.829530 6.863216 4.398396 19 C 6.835772 4.971773 4.698901 14.187452 3.855052 20 C 6.786993 4.601456 4.976296 13.505043 3.841220 21 C 6.082163 2.198692 1.321003 12.465569 3.526719 22 C 2.314747 6.482518 7.927571 7.765672 4.756226 23 C 7.360144 5.165637 5.030546 14.438597 4.321718 24 C 2.458449 6.848654 8.758799 5.388414 5.515468 25 C 6.518707 1.322224 1.354964 12.060150 4.072520 26 C 3.738024 8.048942 9.870785 4.831504 6.806513 27 C 2.836382 6.658927 8.752485 4.834542 5.568424 28 C 4.875071 8.933348 10.844066 3.508624 7.908362 29 C 4.220653 7.700025 9.833834 3.510803 6.867607 30 C 5.067736 8.777232 10.827074 2.596135 7.934672 31 C 6.472092 9.932723 12.007816 1.157675 9.263664 32 H 3.327948 4.937273 5.916309 10.937769 2.141638 33 H 3.006864 2.718381 4.206239 9.438066 2.157383 34 H 3.968786 3.301610 3.915500 11.020863 2.200229 35 H 2.738792 5.326832 7.091062 9.249817 2.805837 36 H 4.026968 5.484566 6.791587 11.007368 2.764860 37 H 3.217815 6.406404 7.851369 10.085443 3.493748 38 H 3.786504 2.055907 4.156775 9.704293 1.936180 39 H 5.210821 3.594018 4.926219 11.438429 2.719753 40 H 7.578242 5.772066 5.174894 15.036625 4.716180 41 H 7.525478 5.220673 5.626727 13.909462 4.717079 42 H 6.379055 3.225955 2.153002 13.021782 3.915758 43 H 3.357013 7.311796 8.652289 7.729781 5.766776 44 H 7.255085 2.101720 2.149503 12.309387 4.911039 45 H 4.091177 8.448549 10.111751 5.636387 7.096124 46 H 2.459720 5.889055 8.046416 5.656262 4.778701 47 H 5.841216 9.893408 11.741474 3.485127 8.892301 48 H 4.856241 7.842332 10.040221 3.488463 7.199230 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401297 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716280 4.820086 2.436296 4.643588 6.140054 21 C 4.798657 2.529242 3.432116 6.006214 5.384727 22 C 3.914215 4.489167 6.154690 4.777221 2.434979 23 C 5.055182 5.077907 2.789944 5.175276 6.508503 24 C 4.935917 5.541432 7.011359 5.306237 3.583362 25 C 5.598204 3.471736 4.012749 6.513955 6.175297 26 C 6.157348 6.691166 8.309990 6.564064 4.720328 27 C 5.214333 5.781970 7.010286 5.352248 4.120682 28 C 7.350059 7.825174 9.412484 7.635523 5.970013 29 C 6.577111 7.061055 8.283001 6.617982 5.506421 30 C 7.530211 7.986251 9.400737 7.658887 6.298234 31 C 8.913864 9.322462 10.708515 8.970378 7.718613 32 H 1.095456 2.815514 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633801 34 H 2.720570 1.090066 2.898680 4.204958 3.016091 35 H 2.157289 4.159190 3.523914 1.090369 2.728183 36 H 2.170188 4.240185 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724490 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721825 3.918865 2.131424 3.557606 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596006 5.740927 3.423492 5.335047 6.995179 42 H 4.941351 2.862580 3.749752 6.234458 5.516273 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458217 4.454669 4.800692 7.240614 7.035141 45 H 6.334893 6.869306 8.579240 6.860138 4.840878 46 H 4.563480 5.166500 6.154545 4.605467 3.714918 47 H 8.289808 8.737334 10.402409 8.606070 6.867346 48 H 7.047261 7.494763 8.532619 6.957105 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766023 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394965 4.195758 6.844027 4.125522 4.816342 22 C 6.639133 7.242885 1.368139 7.993694 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743036 1.474997 9.247839 9.114462 25 C 4.527836 4.169413 7.365616 5.127895 4.803179 26 C 9.115112 9.104218 2.508727 10.477584 10.471187 27 C 8.082056 7.508623 2.482249 9.381050 8.882705 28 C 10.308605 10.096285 3.779179 11.663066 11.475353 29 C 9.404226 8.678850 3.761690 10.685205 10.040843 30 C 10.438477 9.906801 4.267105 11.757772 11.281191 31 C 11.791810 11.131908 5.705548 13.095934 12.495374 32 H 2.764046 3.830456 4.316203 3.979250 4.793522 33 H 4.121999 4.472101 3.631374 5.449172 5.724150 34 H 2.942716 4.213792 4.647523 4.232425 5.214410 35 H 4.574243 3.785101 4.058062 5.594652 4.950632 36 H 3.412980 2.945402 5.332018 4.188501 3.798595 37 H 4.592678 4.580768 4.295307 5.549305 5.534434 38 H 3.968442 2.870967 4.904325 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325093 4.699110 7.065768 3.989981 5.210854 43 H 7.553112 8.277426 2.212197 8.898660 9.537212 44 H 5.402690 4.690322 8.109741 5.874960 5.208089 45 H 9.241005 9.497508 2.735848 10.605861 10.838472 46 H 7.309104 6.540168 2.667728 8.563897 7.903985 47 H 11.246879 11.131133 4.656919 12.609907 12.508634 48 H 9.742278 8.761503 4.632127 10.968196 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814935 0.000000 23 C 4.762538 8.816469 0.000000 24 C 7.899850 2.538231 9.763688 0.000000 25 C 2.088677 7.687373 5.226494 8.133903 0.000000 26 C 8.985715 3.027862 11.067653 1.400670 9.300713 27 C 8.054630 3.765412 9.706144 1.400365 7.938751 28 C 10.055043 4.409332 12.168895 2.421337 10.166397 29 C 9.230044 4.947536 10.940313 2.420661 8.932951 30 C 10.165363 5.206673 12.111587 2.792280 9.999243 31 C 11.424092 6.621079 13.388476 4.230740 11.113292 32 H 4.774783 4.233518 4.826067 5.696569 5.926726 33 H 3.249329 3.803003 6.104449 4.653476 3.886819 34 H 2.645641 4.415172 5.193471 5.933280 4.133565 35 H 6.317829 4.859049 5.719941 4.845696 6.504869 36 H 5.992167 5.799845 4.319984 6.366725 6.458004 37 H 6.879279 4.684981 5.937875 5.333980 7.534751 38 H 3.772075 5.613349 5.072849 5.600867 3.255330 39 H 4.693296 7.213741 3.374146 7.351668 4.260210 40 H 4.572977 8.508077 2.162195 9.974883 5.821319 41 H 5.656971 9.384785 2.140186 9.782837 5.324182 42 H 1.081181 6.834399 4.883680 8.236857 3.149607 43 H 7.532326 1.079745 9.785387 2.942395 8.471186 44 H 3.132568 8.540007 5.760981 8.749212 1.080316 45 H 9.138145 2.733512 11.313529 2.160887 9.675624 46 H 7.405561 4.024590 8.792391 2.144887 7.173897 47 H 10.932682 5.075906 13.164977 3.406416 11.105819 48 H 9.554995 5.889512 11.091883 3.405840 9.031002 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076387 7.523522 8.388892 33 H 5.760558 4.917466 6.853101 6.159298 7.024222 34 H 6.967846 6.392502 8.195946 7.711679 8.523432 35 H 6.165429 4.640023 7.103097 5.822134 6.956035 36 H 7.644274 6.331750 8.697794 7.564948 8.663202 37 H 6.465369 5.532870 7.557282 6.772903 7.691349 38 H 6.941317 5.232783 7.797634 6.318439 7.526720 39 H 8.742540 6.938317 9.626659 8.016561 9.304288 40 H 11.146383 10.215081 12.380333 11.546064 12.563442 41 H 11.163746 9.421688 12.094710 10.501220 11.793718 42 H 9.252999 8.554398 10.402842 9.785255 10.644410 43 H 2.922142 4.302862 4.253105 5.302094 5.281333 44 H 9.922132 8.409860 10.686356 9.294029 10.398783 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348094 3.339765 0.000000 34 H 9.900875 2.572271 1.783362 0.000000 35 H 8.204480 3.061781 4.242457 4.689393 0.000000 36 H 9.946367 2.508470 4.738243 4.531342 1.778360 37 H 9.003858 2.491293 4.902256 4.834512 1.775070 38 H 8.704712 4.038027 2.551192 3.500766 3.436633 39 H 10.460690 4.280406 4.511957 4.671559 3.440656 40 H 13.928096 4.518467 6.127564 4.698529 6.484037 41 H 12.944107 5.765788 6.580099 6.222928 5.499929 42 H 11.950347 4.682613 3.642109 2.538436 6.704338 43 H 6.624267 5.171127 4.619713 5.177143 5.921567 44 H 11.423833 6.866482 4.775617 5.185165 7.119675 45 H 4.588547 6.831623 5.976363 6.978668 6.622307 46 H 4.604824 5.577371 4.406090 5.887830 3.796944 47 H 2.671638 8.955059 7.753301 9.039996 8.118687 48 H 2.672689 8.057877 6.640617 8.249638 6.050706 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948306 4.792833 0.000000 39 H 3.058456 4.609623 2.411440 0.000000 40 H 5.016276 6.225300 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217099 6.996830 4.581953 5.353536 4.200152 43 H 6.845621 5.663565 6.590815 8.268684 9.346257 44 H 7.142178 8.295276 3.774001 4.624576 6.596611 45 H 7.947788 6.665695 7.467776 9.247818 11.186742 46 H 5.509395 4.938306 4.305952 5.913603 9.449607 47 H 9.680460 8.464414 8.834288 10.687378 13.290139 48 H 7.817160 7.195443 6.406379 7.993922 11.885767 41 42 43 44 45 41 H 0.000000 42 H 6.137059 0.000000 43 H 10.426377 7.483059 0.000000 44 H 5.531113 4.165461 9.326996 0.000000 45 H 11.601971 9.282978 2.275962 10.376353 0.000000 46 H 8.397907 7.972736 4.767854 7.614241 4.292868 47 H 13.148664 11.233792 4.712735 11.635830 2.464322 48 H 10.445785 10.201557 6.321604 9.276732 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188251900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3190 2937. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000003017 -0.000001749 2 9 0.000000013 -0.000002313 -0.000001021 3 9 0.000000060 0.000001167 -0.000001158 4 8 -0.000000069 0.000001382 0.000000405 5 7 -0.000000305 -0.000001035 0.000002295 6 7 0.000000023 -0.000000107 -0.000000994 7 7 -0.000000183 0.000000122 0.000003299 8 7 -0.000000279 -0.000001101 0.000004169 9 7 -0.000000062 0.000002576 0.000001237 10 6 0.000000004 -0.000000034 -0.000000088 11 6 0.000000061 -0.000000388 -0.000001706 12 6 -0.000000087 -0.000001276 0.000001092 13 6 -0.000000021 0.000000327 -0.000000475 14 6 0.000000152 0.000000991 -0.000002792 15 6 0.000000133 -0.000001084 -0.000001473 16 6 0.000000117 -0.000000842 -0.000000779 17 6 0.000000099 0.000001826 -0.000000197 18 6 0.000000014 -0.000001107 -0.000000935 19 6 0.000000076 -0.000000617 -0.000001061 20 6 0.000000076 0.000002143 -0.000000510 21 6 -0.000000068 -0.000002017 0.000002927 22 6 0.000000056 -0.000002649 -0.000001177 23 6 0.000000080 0.000000921 -0.000000918 24 6 0.000000025 -0.000000302 -0.000000465 25 6 -0.000000239 0.000000074 0.000004272 26 6 0.000000125 -0.000001000 -0.000000562 27 6 0.000000051 0.000001244 -0.000000054 28 6 -0.000000065 -0.000000281 -0.000000108 29 6 0.000000079 0.000001932 0.000000558 30 6 -0.000000002 0.000001219 0.000000340 31 6 -0.000000088 0.000002036 0.000000935 32 1 0.000000105 -0.000001342 -0.000002220 33 1 -0.000000134 -0.000001324 0.000001438 34 1 -0.000000091 -0.000002447 0.000000559 35 1 0.000000189 0.000001932 -0.000002296 36 1 0.000000224 0.000001435 -0.000002974 37 1 0.000000275 0.000000668 -0.000003930 38 1 -0.000000054 0.000001462 0.000001538 39 1 0.000000045 0.000002771 0.000000089 40 1 0.000000058 -0.000001567 -0.000001397 41 1 0.000000070 0.000003300 -0.000000370 42 1 -0.000000229 -0.000002953 0.000002371 43 1 0.000000031 -0.000003569 -0.000001150 44 1 -0.000000315 0.000001013 0.000005144 45 1 0.000000023 -0.000002224 -0.000000945 46 1 0.000000033 0.000001794 0.000000101 47 1 -0.000000022 -0.000000891 -0.000000164 48 1 -0.000000011 0.000003151 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005144 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000071 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.64D-11 DEPred=-3.74D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.23728398D-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: 0.51235 0.48765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 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3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.780429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744512 -1.571579 2.611212 2 9 0 -3.549520 -0.897122 1.751079 3 9 0 -6.947295 -0.978521 -1.464767 4 8 0 -0.786412 0.288434 -1.238370 5 7 0 -2.180519 2.002257 0.773482 6 7 0 1.563256 -1.046936 0.241366 7 7 0 -1.974243 2.736710 -0.338709 8 7 0 -3.798866 3.473454 0.762267 9 7 0 8.678225 0.816131 -1.719452 10 6 0 -1.504053 -0.188475 -0.127712 11 6 0 -0.870762 -1.550159 0.279577 12 6 0 -1.369830 0.828202 1.031393 13 6 0 -2.977507 -0.400398 -0.488772 14 6 0 -0.778386 -2.495464 -0.920800 15 6 0 0.492170 -1.365275 0.895440 16 6 0 -3.933657 -0.749682 0.462337 17 6 0 -3.426577 -0.254426 -1.801821 18 6 0 2.659911 -0.941225 1.072560 19 6 0 -5.271456 -0.949374 0.170841 20 6 0 -4.760810 -0.446790 -2.148054 21 6 0 -3.278469 2.444675 1.407131 22 6 0 2.403258 -1.186817 2.393778 23 6 0 -5.659420 -0.790778 -1.151143 24 6 0 3.963369 -0.574836 0.487433 25 6 0 -2.968131 3.607882 -0.299682 26 6 0 5.148916 -0.668152 1.227463 27 6 0 4.018638 -0.123114 -0.836921 28 6 0 6.363541 -0.309338 0.665081 29 6 0 5.229486 0.236637 -1.409423 30 6 0 6.405821 0.145868 -0.657924 31 6 0 7.664671 0.517233 -1.246612 32 1 0 -1.528610 -1.982815 1.041199 33 1 0 -0.322138 1.130790 1.103919 34 1 0 -1.694215 0.405380 1.982308 35 1 0 -0.109017 -2.071964 -1.670131 36 1 0 -1.764320 -2.646631 -1.366333 37 1 0 -0.385595 -3.463923 -0.603910 38 1 0 -1.010274 1.228969 -1.350752 39 1 0 -2.700463 0.008087 -2.562260 40 1 0 -5.980413 -1.215598 0.944467 41 1 0 -5.107681 -0.334449 -3.168008 42 1 0 -3.645428 1.993849 2.318750 43 1 0 3.080920 -1.154953 3.233783 44 1 0 -3.090145 4.364758 -1.060823 45 1 0 5.128714 -1.036433 2.247641 46 1 0 3.098641 -0.057541 -1.406027 47 1 0 7.280443 -0.384480 1.238731 48 1 0 5.271319 0.588748 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430963 0.000000 3 F 8.725206 4.679013 0.000000 4 O 4.541218 4.239943 6.293879 0.000000 5 N 4.970449 3.352052 6.051194 2.988021 0.000000 6 N 2.561594 5.333119 8.680152 3.081196 4.857630 7 N 5.886851 4.478107 6.308898 2.866075 1.348681 8 N 7.036565 4.487968 5.890023 4.818898 2.187143 9 N 9.348777 12.825661 15.730306 9.491536 11.204193 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567243 2.871540 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828643 14 C 3.955741 4.168072 6.375928 2.801965 5.006602 15 C 1.746457 4.157709 7.814461 2.987084 4.300978 16 C 5.213295 1.352832 3.584427 3.724949 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246549 9.936691 4.327771 5.673032 19 C 6.521842 2.337722 2.341901 4.861447 4.316154 20 C 7.363717 4.107707 2.351667 4.142936 4.603380 21 C 5.810722 3.370367 5.781553 4.225920 1.342661 22 C 1.716613 5.994377 10.117540 5.053995 5.814342 23 C 7.468287 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625232 11.091286 5.126797 6.668627 25 C 7.005986 4.983844 6.182740 4.081638 2.085677 26 C 4.704224 8.717190 12.396079 6.497962 7.813949 27 C 4.970672 8.035786 11.017150 4.839322 6.748344 28 C 6.078994 9.989677 13.496755 7.423091 8.851902 29 C 6.288890 9.399209 12.237388 6.018552 7.924056 30 C 6.759238 10.295627 13.424640 7.217025 8.900581 31 C 8.193567 11.693786 14.689943 8.454183 10.159421 32 H 2.793053 2.401403 6.053975 3.302403 4.046907 33 H 3.272992 3.866166 7.412155 2.532081 2.078995 34 H 3.201762 2.278625 6.433689 3.348216 2.061011 35 H 4.394178 4.992194 6.928192 2.493343 5.182821 36 H 4.823986 3.995745 5.445687 3.096334 5.134607 37 H 3.898092 4.705833 7.069243 3.826667 5.915917 38 H 5.159409 4.537553 6.335159 0.973319 2.545549 39 H 6.413113 4.488339 4.495939 2.344114 3.920998 40 H 6.937534 2.580948 2.606813 5.831341 4.982270 41 H 8.317333 5.190557 2.588443 4.773348 5.437261 42 H 5.662983 2.947738 5.835436 4.871911 2.129291 43 H 2.453563 6.799090 11.075766 6.086031 6.610885 44 H 7.964203 5.983744 6.602379 4.685629 3.126261 45 H 4.431680 8.693545 12.633896 6.992586 8.051811 46 H 4.896166 7.407446 10.088235 3.904029 6.071454 47 H 6.783163 10.854189 14.494493 8.465400 9.768458 48 H 7.114331 9.875745 12.356795 6.181905 8.235058 6 7 8 9 10 6 N 0.000000 7 N 5.212136 0.000000 8 N 7.032610 2.254814 0.000000 9 N 7.611742 10.911927 12.996080 0.000000 10 C 3.206487 2.970236 4.412250 10.354790 0.000000 11 C 2.485787 4.469585 5.834678 10.038855 1.555997 12 C 3.569773 2.425880 3.601389 10.417807 1.547634 13 C 4.644313 3.297045 4.152885 11.783489 1.531777 14 C 2.988669 5.398569 6.898115 10.051468 2.545149 15 C 1.294749 4.942934 6.468696 8.866098 2.533102 16 C 5.509377 4.078714 4.235918 12.894632 2.562437 17 C 5.449873 3.632749 4.539850 12.152330 2.550115 18 C 1.380113 6.082291 7.829526 6.863216 4.398396 19 C 6.835772 4.971767 4.698905 14.187453 3.855052 20 C 6.786995 4.601452 4.976306 13.505048 3.841220 21 C 6.082159 2.198692 1.321003 12.465561 3.526723 22 C 2.314747 6.482520 7.927566 7.765673 4.756226 23 C 7.360145 5.165631 5.030553 14.438601 4.321718 24 C 2.458449 6.848655 8.758794 5.388414 5.515468 25 C 6.518706 1.322225 1.354964 12.060151 4.072521 26 C 3.738025 8.048936 9.870771 4.831504 6.806511 27 C 2.836380 6.658936 8.752489 4.834542 5.568426 28 C 4.875072 8.933344 10.844052 3.508624 7.908360 29 C 4.220652 7.700033 9.833837 3.510803 6.867609 30 C 5.067736 8.777234 10.827068 2.596135 7.934672 31 C 6.472092 9.932725 12.007810 1.157675 9.263664 32 H 3.327948 4.937272 5.916311 10.937769 2.141638 33 H 3.006859 2.718382 4.206237 9.438060 2.157383 34 H 3.968780 3.301610 3.915499 11.020856 2.200229 35 H 2.738794 5.326828 7.091065 9.249819 2.805836 36 H 4.026969 5.484563 6.791594 11.007369 2.764860 37 H 3.217815 6.406402 7.851373 10.085442 3.493748 38 H 3.786507 2.055907 4.156779 9.704297 1.936180 39 H 5.210824 3.594017 4.926228 11.438436 2.719753 40 H 7.578241 5.772060 5.174896 15.036624 4.716179 41 H 7.525480 5.220669 5.626738 13.909470 4.717079 42 H 6.379050 3.225955 2.153002 13.021771 3.915763 43 H 3.357013 7.311799 8.652283 7.729783 5.766777 44 H 7.255085 2.101720 2.149503 12.309390 4.911039 45 H 4.091179 8.448539 10.111731 5.636387 7.096121 46 H 2.459718 5.889071 8.046429 5.656262 4.778706 47 H 5.841217 9.893400 11.741455 3.485127 8.892298 48 H 4.856240 7.842345 10.040231 3.488462 7.199233 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880429 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862196 4.489374 17 C 3.541657 3.664614 1.395375 3.579297 4.885262 18 C 3.669506 4.401293 5.874584 4.267438 2.215918 19 C 4.442845 4.372987 2.449217 4.875424 5.823865 20 C 4.716279 4.820086 2.436296 4.643589 6.140054 21 C 4.798659 2.529243 3.432122 6.006218 5.384726 22 C 3.914215 4.489164 6.154688 4.777221 2.434979 23 C 5.055181 5.077906 2.789944 5.175279 6.508502 24 C 4.935918 5.541427 7.011360 5.306239 3.583362 25 C 5.598204 3.471736 4.012749 6.513955 6.175297 26 C 6.157350 6.691156 8.309989 6.564070 4.720329 27 C 5.214332 5.781971 7.010289 5.352244 4.120681 28 C 7.350061 7.825165 9.412484 7.635527 5.970013 29 C 6.577111 7.061055 8.283004 6.617979 5.506421 30 C 7.530211 7.986246 9.400738 7.658888 6.298235 31 C 8.913864 9.322457 10.708516 8.970379 7.718613 32 H 1.095456 2.815515 2.635177 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178202 2.633801 34 H 2.720570 1.090066 2.898681 4.204958 3.016087 35 H 2.157289 4.159188 3.523916 1.090369 2.728184 36 H 2.170188 4.240186 2.699537 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225056 2.442234 2.695896 3.756332 3.746040 39 H 3.721824 3.918866 2.131424 3.557604 4.902522 40 H 5.163579 5.044021 3.425809 5.672598 6.474500 41 H 5.596005 5.740928 3.423491 5.335047 6.995180 42 H 4.941355 2.862580 3.749761 6.234464 5.516270 43 H 4.949678 5.347205 7.150616 5.826814 3.494812 44 H 6.458218 4.454669 4.800691 7.240613 7.035142 45 H 6.334896 6.869294 8.579238 6.860147 4.840880 46 H 4.563478 5.166506 6.154550 4.605459 3.714917 47 H 8.289809 8.737323 10.402407 8.606076 6.867347 48 H 7.047260 7.494765 8.532624 6.957099 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394970 4.195767 6.844021 4.125527 4.816352 22 C 6.639130 7.242885 1.368139 7.993690 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743038 1.474997 9.247838 9.114465 25 C 4.527834 4.169415 7.365615 5.127893 4.803181 26 C 9.115108 9.104220 2.508727 10.477581 10.471189 27 C 8.082057 7.508628 2.482249 9.381052 8.882710 28 C 10.308602 10.096288 3.779179 11.663065 11.475356 29 C 9.404227 8.678856 3.761690 10.685207 10.040849 30 C 10.438477 9.906805 4.267105 11.757773 11.281196 31 C 11.791810 11.131913 5.705548 13.095934 12.495379 32 H 2.764045 3.830453 4.316203 3.979249 4.793518 33 H 4.121998 4.472102 3.631370 5.449171 5.724150 34 H 2.942716 4.213793 4.647516 4.232425 5.214411 35 H 4.574246 3.785101 4.058064 5.594656 4.950634 36 H 3.412986 2.945401 5.332020 4.188507 3.798596 37 H 4.592682 4.580767 4.295308 5.549309 5.534435 38 H 3.968441 2.870966 4.904329 5.021763 4.184541 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645629 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325102 4.699122 7.065759 3.989992 5.210867 43 H 7.553108 8.277426 2.212197 8.898655 9.537211 44 H 5.402686 4.690322 8.109742 5.874956 5.208088 45 H 9.241001 9.497509 2.735849 10.605858 10.838473 46 H 7.309108 6.540175 2.667728 8.563901 7.903992 47 H 11.246875 11.131134 4.656919 12.609904 12.508636 48 H 9.742281 8.761509 4.632127 10.968200 10.089486 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762546 8.816467 0.000000 24 C 7.899842 2.538231 9.763689 0.000000 25 C 2.088677 7.687373 5.226493 8.133902 0.000000 26 C 8.985700 3.027861 11.067652 1.400670 9.300704 27 C 8.054631 3.765413 9.706148 1.400365 7.938759 28 C 10.055028 4.409331 12.168896 2.421337 10.166389 29 C 9.230044 4.947537 10.940318 2.420662 8.932958 30 C 10.165355 5.206673 12.111590 2.792281 9.999243 31 C 11.424084 6.621079 13.388480 4.230740 11.113292 32 H 4.774786 4.233518 4.826064 5.696569 5.926726 33 H 3.249326 3.803003 6.104449 4.653470 3.886818 34 H 2.645640 4.415166 5.193472 5.933273 4.133565 35 H 6.317831 4.859050 5.719944 4.845699 6.504869 36 H 5.992173 5.799845 4.319988 6.366726 6.458006 37 H 6.879283 4.684982 5.937878 5.333980 7.534751 38 H 3.772078 5.613353 5.072847 5.600871 3.255331 39 H 4.693305 7.213743 3.374146 7.351672 4.260214 40 H 4.572981 8.508072 2.162195 9.974881 5.821315 41 H 5.656981 9.384786 2.140186 9.782841 5.324185 42 H 1.081181 6.834388 4.883693 8.236847 3.149607 43 H 7.532318 1.079745 9.785384 2.942396 8.471186 44 H 3.132568 8.540008 5.760978 8.749214 1.080316 45 H 9.138123 2.733510 11.313527 2.160887 9.675609 46 H 7.405571 4.024592 8.792396 2.144887 7.173914 47 H 10.932663 5.075905 13.164977 3.406416 11.105807 48 H 9.555000 5.889513 11.091889 3.405840 9.031015 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144737 8.076388 7.523522 8.388892 33 H 5.760547 4.917467 6.853091 6.159296 7.024216 34 H 6.967834 6.392499 8.195934 7.711676 8.523424 35 H 6.165436 4.640020 7.103102 5.822131 6.956037 36 H 7.644279 6.331747 8.697799 7.564946 8.663204 37 H 6.465376 5.532863 7.557287 6.772897 7.691349 38 H 6.941317 5.232791 7.797635 6.318446 7.526724 39 H 8.742543 6.938323 9.626664 8.016568 9.304294 40 H 11.146379 10.215082 12.380330 11.546065 12.563441 41 H 11.163750 9.421694 12.094714 10.501227 11.793725 42 H 9.252980 8.554396 10.402823 9.785252 10.644399 43 H 2.922141 4.302865 4.253105 5.302096 5.281334 44 H 9.922125 8.409871 10.686351 9.294039 10.398785 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348088 3.339768 0.000000 34 H 9.900868 2.572273 1.783362 0.000000 35 H 8.204482 3.061781 4.242453 4.689392 0.000000 36 H 9.946368 2.508470 4.738243 4.531344 1.778360 37 H 9.003858 2.491294 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551192 3.500766 3.436629 39 H 10.460696 4.280402 4.511957 4.671559 3.440654 40 H 13.928096 4.518465 6.127564 4.698529 6.484041 41 H 12.944114 5.765785 6.580099 6.222929 5.499930 42 H 11.950336 4.682618 3.642106 2.538436 6.704342 43 H 6.624268 5.171127 4.619713 5.177137 5.921569 44 H 11.423836 6.866482 4.775617 5.185165 7.119674 45 H 4.588547 6.831626 5.976349 6.978652 6.622317 46 H 4.604824 5.577369 4.406097 5.887833 3.796935 47 H 2.671638 8.955061 7.753288 9.039982 8.118694 48 H 2.672689 8.057875 6.640619 8.249638 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058452 4.609621 2.411440 0.000000 40 H 5.016283 6.225305 5.995517 4.955059 0.000000 41 H 4.446377 6.218223 4.747151 2.505785 4.295408 42 H 6.217110 6.996836 4.581956 5.353546 4.200161 43 H 6.845621 5.663564 6.590821 8.268686 9.346251 44 H 7.142178 8.295276 3.774003 4.624580 6.596605 45 H 7.947796 6.665708 7.467774 9.247821 11.186736 46 H 5.509388 4.938293 4.305966 5.913611 9.449611 47 H 9.680467 8.464422 8.834287 10.687382 13.290134 48 H 7.817155 7.195433 6.406389 7.993930 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137073 0.000000 43 H 10.426377 7.483047 0.000000 44 H 5.531114 4.165461 9.326998 0.000000 45 H 11.601974 9.282953 2.275958 10.376341 0.000000 46 H 8.397915 7.972742 4.767858 7.614261 4.292868 47 H 13.148668 11.233768 4.712734 11.635821 2.464322 48 H 10.445794 10.201559 6.321607 9.276750 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188141027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000059 -0.000002979 -0.000001666 2 9 0.000000011 -0.000002340 -0.000000987 3 9 0.000000102 0.000001174 -0.000001154 4 8 0.000000028 0.000001364 0.000000474 5 7 -0.000000094 -0.000001151 0.000002469 6 7 0.000000061 -0.000000251 -0.000001096 7 7 -0.000000209 0.000000270 0.000003385 8 7 -0.000000333 -0.000001206 0.000004019 9 7 -0.000000057 0.000002635 0.000001251 10 6 -0.000000013 0.000000029 -0.000000128 11 6 0.000000114 -0.000000422 -0.000001691 12 6 -0.000000067 -0.000001289 0.000001051 13 6 0.000000020 0.000000318 -0.000000420 14 6 0.000000194 0.000000979 -0.000002803 15 6 0.000000109 -0.000000977 -0.000001474 16 6 0.000000005 -0.000000830 -0.000000851 17 6 0.000000047 0.000001834 -0.000000233 18 6 -0.000000028 -0.000001044 -0.000000929 19 6 0.000000083 -0.000000612 -0.000001079 20 6 0.000000050 0.000002128 -0.000000473 21 6 -0.000000209 -0.000001913 0.000002813 22 6 0.000000042 -0.000002664 -0.000001189 23 6 0.000000068 0.000000891 -0.000000894 24 6 0.000000043 -0.000000286 -0.000000458 25 6 -0.000000298 0.000000183 0.000004277 26 6 0.000000016 -0.000001111 -0.000000554 27 6 -0.000000006 0.000001277 0.000000061 28 6 -0.000000002 -0.000000381 -0.000000064 29 6 -0.000000049 0.000002035 0.000000477 30 6 -0.000000019 0.000001219 0.000000430 31 6 0.000000069 0.000001983 0.000000826 32 1 0.000000129 -0.000001337 -0.000002206 33 1 -0.000000101 -0.000001351 0.000001444 34 1 -0.000000067 -0.000002459 0.000000548 35 1 0.000000176 0.000001911 -0.000002292 36 1 0.000000216 0.000001441 -0.000002989 37 1 0.000000260 0.000000650 -0.000003923 38 1 -0.000000073 0.000001487 0.000001539 39 1 0.000000038 0.000002773 0.000000091 40 1 0.000000061 -0.000001564 -0.000001414 41 1 0.000000072 0.000003297 -0.000000370 42 1 -0.000000208 -0.000003008 0.000002370 43 1 0.000000007 -0.000003566 -0.000001172 44 1 -0.000000304 0.000001000 0.000005150 45 1 0.000000029 -0.000002288 -0.000001005 46 1 0.000000021 0.000001872 0.000000125 47 1 0.000000011 -0.000000956 -0.000000197 48 1 -0.000000003 0.000003236 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005150 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 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= -1.46D-11 DEPred=-1.78D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.43584999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60344 0.39656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.607451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571573 2.611218 2 9 0 -3.549525 -0.897131 1.751077 3 9 0 -6.947290 -0.978526 -1.464780 4 8 0 -0.786409 0.288437 -1.238361 5 7 0 -2.180523 2.002258 0.773486 6 7 0 1.563256 -1.046935 0.241369 7 7 0 -1.974236 2.736716 -0.338699 8 7 0 -3.798873 3.473453 0.762258 9 7 0 8.678223 0.816126 -1.719463 10 6 0 -1.504054 -0.188473 -0.127706 11 6 0 -0.870762 -1.550157 0.279584 12 6 0 -1.369836 0.828203 1.031400 13 6 0 -2.977506 -0.400398 -0.488771 14 6 0 -0.778386 -2.495464 -0.920791 15 6 0 0.492171 -1.365272 0.895445 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426572 -0.254422 -1.801821 18 6 0 2.659913 -0.941223 1.072561 19 6 0 -5.271456 -0.949380 0.170833 20 6 0 -4.760804 -0.446787 -2.148059 21 6 0 -3.278482 2.444672 1.407124 22 6 0 2.403262 -1.186813 2.393781 23 6 0 -5.659416 -0.790780 -1.151151 24 6 0 3.963369 -0.574835 0.487432 25 6 0 -2.968126 3.607887 -0.299680 26 6 0 5.148919 -0.668155 1.227459 27 6 0 4.018636 -0.123112 -0.836922 28 6 0 6.363542 -0.309342 0.665074 29 6 0 5.229484 0.236636 -1.409426 30 6 0 6.405820 0.145864 -0.657931 31 6 0 7.664669 0.517228 -1.246622 32 1 0 -1.528609 -1.982812 1.041207 33 1 0 -0.322145 1.130791 1.103933 34 1 0 -1.694227 0.405380 1.982313 35 1 0 -0.109018 -2.071964 -1.670124 36 1 0 -1.764321 -2.646632 -1.366323 37 1 0 -0.385595 -3.463922 -0.603900 38 1 0 -1.010269 1.228973 -1.350742 39 1 0 -2.700457 0.008096 -2.562256 40 1 0 -5.980415 -1.215609 0.944456 41 1 0 -5.107672 -0.334443 -3.168013 42 1 0 -3.645449 1.993841 2.318737 43 1 0 3.080925 -1.154948 3.233784 44 1 0 -3.090133 4.364765 -1.060819 45 1 0 5.128718 -1.036438 2.247636 46 1 0 3.098638 -0.057537 -1.406026 47 1 0 7.280446 -0.384487 1.238722 48 1 0 5.271314 0.588749 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541214 4.239943 6.293880 0.000000 5 N 4.970450 3.352059 6.051196 2.988020 0.000000 6 N 2.561594 5.333122 8.680150 3.081192 4.857634 7 N 5.886848 4.478118 6.308910 2.866076 1.348681 8 N 7.036569 4.487977 5.890021 4.818894 2.187143 9 N 9.348776 12.825666 15.730299 9.491531 11.204199 10 C 3.804041 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347737 2.385729 3.818254 12 C 3.567244 2.871542 6.372062 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168064 6.375924 2.801967 5.006602 15 C 1.746457 4.157712 7.814462 2.987080 4.300979 16 C 5.213300 1.352832 3.584427 3.724949 3.277727 17 C 6.213515 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246555 9.936691 4.327766 5.673037 19 C 6.521849 2.337722 2.341901 4.861448 4.316158 20 C 7.363721 4.107707 2.351667 4.142936 4.603378 21 C 5.810729 3.370372 5.781545 4.225916 1.342661 22 C 1.716613 5.994385 10.117544 5.053990 5.814346 23 C 7.468292 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625238 11.091284 5.126792 6.668632 25 C 7.005986 4.983855 6.182749 4.081636 2.085677 26 C 4.704224 8.717198 12.396078 6.497957 7.813957 27 C 4.970672 8.035789 11.017145 4.839317 6.748348 28 C 6.078994 9.989685 13.496753 7.423086 8.851910 29 C 6.288890 9.399213 12.237381 6.018547 7.924060 30 C 6.759238 10.295633 13.424635 7.217020 8.900587 31 C 8.193567 11.693792 14.689936 8.454178 10.159428 32 H 2.793053 2.401400 6.053980 3.302403 4.046906 33 H 3.272987 3.866167 7.412156 2.532082 2.078995 34 H 3.201769 2.278626 6.433686 3.348216 2.061011 35 H 4.394178 4.992187 6.928184 2.493345 5.182822 36 H 4.823986 3.995734 5.445681 3.096340 5.134606 37 H 3.898091 4.705825 7.069240 3.826669 5.915918 38 H 5.159404 4.537556 6.335162 0.973319 2.545547 39 H 6.413113 4.488340 4.495939 2.344114 3.920993 40 H 6.937542 2.580948 2.606813 5.831342 4.982276 41 H 8.317337 5.190557 2.588443 4.773348 5.437259 42 H 5.662995 2.947738 5.835419 4.871905 2.129291 43 H 2.453564 6.799100 11.075772 6.086026 6.610889 44 H 7.964201 5.983757 6.602394 4.685629 3.126261 45 H 4.431681 8.693554 12.633897 6.992581 8.051820 46 H 4.896166 7.407448 10.088228 3.904023 6.071455 47 H 6.783164 10.854197 14.494492 8.465395 9.768467 48 H 7.114330 9.875748 12.356785 6.181900 8.235061 6 7 8 9 10 6 N 0.000000 7 N 5.212134 0.000000 8 N 7.032613 2.254814 0.000000 9 N 7.611742 10.911923 12.996086 0.000000 10 C 3.206487 2.970239 4.412248 10.354790 0.000000 11 C 2.485787 4.469587 5.834677 10.038854 1.555997 12 C 3.569778 2.425880 3.601389 10.417816 1.547634 13 C 4.644312 3.297053 4.152883 11.783487 1.531778 14 C 2.988668 5.398573 6.898113 10.051465 2.545149 15 C 1.294749 4.942932 6.468697 8.866097 2.533102 16 C 5.509378 4.078724 4.235921 12.894633 2.562437 17 C 5.449870 3.632755 4.539841 12.152322 2.550115 18 C 1.380113 6.082288 7.829531 6.863216 4.398396 19 C 6.835772 4.971779 4.698908 14.187452 3.855052 20 C 6.786993 4.601460 4.976297 13.505039 3.841220 21 C 6.082164 2.198692 1.321003 12.465572 3.526719 22 C 2.314747 6.482516 7.927573 7.765673 4.756227 23 C 7.360143 5.165642 5.030551 14.438595 4.321718 24 C 2.458449 6.848652 8.758799 5.388414 5.515468 25 C 6.518705 1.322225 1.354964 12.060147 4.072522 26 C 3.738025 8.048934 9.870780 4.831504 6.806512 27 C 2.836380 6.658932 8.752491 4.834542 5.568426 28 C 4.875071 8.933341 10.844061 3.508624 7.908361 29 C 4.220652 7.700028 9.833840 3.510803 6.867609 30 C 5.067735 8.777230 10.827074 2.596135 7.934672 31 C 6.472091 9.932721 12.007816 1.157675 9.263664 32 H 3.327948 4.937274 5.916311 10.937768 2.141638 33 H 3.006866 2.718380 4.206238 9.438072 2.157383 34 H 3.968790 3.301610 3.915500 11.020870 2.200229 35 H 2.738793 5.326831 7.091061 9.249816 2.805836 36 H 4.026968 5.484570 6.791590 11.007367 2.764861 37 H 3.217814 6.406405 7.851371 10.085439 3.493748 38 H 3.786502 2.055907 4.156774 9.704291 1.936180 39 H 5.210820 3.594018 4.926217 11.438425 2.719753 40 H 7.578242 5.772073 5.174903 15.036625 4.716180 41 H 7.525477 5.220675 5.626727 13.909457 4.717079 42 H 6.379058 3.225955 2.153002 13.021789 3.915757 43 H 3.357013 7.311795 8.652291 7.729783 5.766777 44 H 7.255082 2.101720 2.149503 12.309381 4.911042 45 H 4.091178 8.448537 10.111742 5.636387 7.096123 46 H 2.459718 5.889065 8.046427 5.656262 4.778704 47 H 5.841217 9.893398 11.741466 3.485127 8.892299 48 H 4.856240 7.842340 10.040231 3.488462 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880431 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664612 1.395375 3.579298 4.885262 18 C 3.669506 4.401299 5.874584 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716280 4.820085 2.436296 4.643589 6.140055 21 C 4.798658 2.529242 3.432116 6.006214 5.384729 22 C 3.914215 4.489169 6.154691 4.777220 2.434979 23 C 5.055182 5.077906 2.789944 5.175274 6.508504 24 C 4.935917 5.541435 7.011359 5.306237 3.583362 25 C 5.598205 3.471736 4.012754 6.513957 6.175297 26 C 6.157349 6.691165 8.309989 6.564067 4.720329 27 C 5.214332 5.781978 7.010286 5.352243 4.120681 28 C 7.350060 7.825174 9.412483 7.635524 5.970013 29 C 6.577110 7.061063 8.283001 6.617978 5.506421 30 C 7.530211 7.986254 9.400736 7.658886 6.298234 31 C 8.913864 9.322466 10.708514 8.970377 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633801 34 H 2.720570 1.090066 2.898678 4.204958 3.016094 35 H 2.157289 4.159190 3.523911 1.090369 2.728184 36 H 2.170188 4.240185 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721827 3.918864 2.131424 3.557609 4.902521 40 H 5.163577 5.044022 3.425809 5.672590 6.474502 41 H 5.596007 5.740926 3.423491 5.335048 6.995180 42 H 4.941352 2.862580 3.749750 6.234457 5.516276 43 H 4.949678 5.347210 7.150619 5.826813 3.494812 44 H 6.458219 4.454669 4.800699 7.240617 7.035140 45 H 6.334895 6.869303 8.579239 6.860143 4.840880 46 H 4.563478 5.166511 6.154546 4.605459 3.714917 47 H 8.289808 8.737333 10.402407 8.606073 6.867347 48 H 7.047260 7.494772 8.532619 6.957098 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624518 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394968 4.195756 6.844029 4.125524 4.816340 22 C 6.639135 7.242886 1.368139 7.993695 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743034 1.474997 9.247839 9.114461 25 C 4.527844 4.169416 7.365614 5.127904 4.803184 26 C 9.115112 9.104217 2.508727 10.477584 10.471185 27 C 8.082057 7.508622 2.482249 9.381051 8.882703 28 C 10.308605 10.096283 3.779179 11.663066 11.475351 29 C 9.404227 8.678849 3.761690 10.685204 10.040841 30 C 10.438478 9.906799 4.267105 11.757772 11.281188 31 C 11.791811 11.131906 5.705548 13.095933 12.495371 32 H 2.764046 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472102 3.631376 5.449172 5.724150 34 H 2.942714 4.213790 4.647528 4.232423 5.214408 35 H 4.574239 3.785098 4.058063 5.594648 4.950629 36 H 3.412977 2.945404 5.332018 4.188497 3.798597 37 H 4.592677 4.580769 4.295305 5.549304 5.534436 38 H 3.968443 2.870967 4.904322 5.021766 4.184543 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325093 4.699106 7.065773 3.989980 5.210849 43 H 7.553115 8.277426 2.212197 8.898663 9.537213 44 H 5.402699 4.690327 8.109738 5.874971 5.208096 45 H 9.241006 9.497507 2.735849 10.605862 10.838471 46 H 7.309106 6.540167 2.667728 8.563898 7.903983 47 H 11.246879 11.131130 4.656919 12.609907 12.508632 48 H 9.742279 8.761501 4.632127 10.968195 10.089476 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762538 8.816471 0.000000 24 C 7.899852 2.538231 9.763687 0.000000 25 C 2.088677 7.687372 5.226502 8.133901 0.000000 26 C 8.985713 3.027862 11.067652 1.400670 9.300704 27 C 8.054638 3.765413 9.706143 1.400365 7.938755 28 C 10.055041 4.409332 12.168894 2.421337 10.166389 29 C 9.230051 4.947537 10.940312 2.420662 8.932954 30 C 10.165366 5.206673 12.111585 2.792281 9.999241 31 C 11.424095 6.621079 13.388474 4.230740 11.113289 32 H 4.774784 4.233518 4.826069 5.696569 5.926728 33 H 3.249328 3.803004 6.104449 4.653479 3.886818 34 H 2.645641 4.415178 5.193469 5.933286 4.133565 35 H 6.317828 4.859050 5.719937 4.845697 6.504869 36 H 5.992167 5.799845 4.319982 6.366725 6.458009 37 H 6.879280 4.684980 5.937875 5.333977 7.534753 38 H 3.772073 5.613347 5.072850 5.600865 3.255329 39 H 4.693292 7.213741 3.374146 7.351666 4.260210 40 H 4.572981 8.508079 2.162195 9.974884 5.821329 41 H 5.656968 9.384786 2.140186 9.782835 5.324186 42 H 1.081181 6.834406 4.883677 8.236862 3.149607 43 H 7.532330 1.079745 9.785389 2.942395 8.471186 44 H 3.132568 8.540004 5.760992 8.749208 1.080316 45 H 9.138139 2.733511 11.313529 2.160887 9.675611 46 H 7.405573 4.024592 8.792390 2.144887 7.173908 47 H 10.932678 5.075905 13.164976 3.406416 11.105808 48 H 9.555006 5.889513 11.091881 3.405840 9.031010 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144736 8.076387 7.523521 8.388892 33 H 5.760556 4.917477 6.853101 6.159307 7.024227 34 H 6.967849 6.392511 8.195950 7.711688 8.523438 35 H 6.165433 4.640019 7.103100 5.822130 6.956035 36 H 7.644277 6.331746 8.697796 7.564945 8.663202 37 H 6.465372 5.532862 7.557282 6.772895 7.691345 38 H 6.941312 5.232785 7.797629 6.318440 7.526718 39 H 8.742537 6.938315 9.626656 8.016558 9.304285 40 H 11.146384 10.215081 12.380333 11.546064 12.563442 41 H 11.163745 9.421685 12.094707 10.501216 11.793715 42 H 9.253001 8.554408 10.402844 9.785265 10.644416 43 H 2.922141 4.302864 4.253105 5.302096 5.281334 44 H 9.922121 8.409862 10.686345 9.294030 10.398777 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339763 0.000000 34 H 9.900882 2.572269 1.783362 0.000000 35 H 8.204480 3.061781 4.242458 4.689393 0.000000 36 H 9.946366 2.508470 4.738244 4.531341 1.778360 37 H 9.003854 2.491294 4.902255 4.834512 1.775070 38 H 8.704710 4.038027 2.551193 3.500765 3.436632 39 H 10.460686 4.280408 4.511957 4.671556 3.440655 40 H 13.928096 4.518466 6.127564 4.698527 6.484032 41 H 12.944102 5.765791 6.580099 6.222925 5.499926 42 H 11.950354 4.682613 3.642109 2.538436 6.704336 43 H 6.624268 5.171127 4.619713 5.177150 5.921568 44 H 11.423827 6.866485 4.775615 5.185165 7.119676 45 H 4.588547 6.831625 5.976357 6.978668 6.622314 46 H 4.604824 5.577369 4.406106 5.887842 3.796936 47 H 2.671638 8.955061 7.753298 9.039999 8.118691 48 H 2.672689 8.057875 6.640630 8.249649 6.050700 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058462 4.609626 2.411440 0.000000 40 H 5.016271 6.225298 5.995520 4.955059 0.000000 41 H 4.446380 6.218225 4.747152 2.505785 4.295408 42 H 6.217098 6.996831 4.581951 5.353531 4.200153 43 H 6.845620 5.663562 6.590814 8.268684 9.346260 44 H 7.142185 8.295279 3.774001 4.624579 6.596623 45 H 7.947793 6.665702 7.467769 9.247816 11.186743 46 H 5.509388 4.938293 4.305959 5.913601 9.449608 47 H 9.680463 8.464417 8.834282 10.687375 13.290139 48 H 7.817155 7.195432 6.406383 7.993919 11.885768 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426378 7.483067 0.000000 44 H 5.531120 4.165461 9.326994 0.000000 45 H 11.601971 9.282977 2.275959 10.376338 0.000000 46 H 8.397905 7.972749 4.767857 7.614251 4.292868 47 H 13.148661 11.233792 4.712734 11.635816 2.464322 48 H 10.445781 10.201569 6.321607 9.276739 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185824484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1614 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2631 2172. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000074 -0.000003029 -0.000001693 2 9 0.000000038 -0.000002290 -0.000000979 3 9 0.000000105 0.000001182 -0.000001135 4 8 -0.000000029 0.000001383 0.000000454 5 7 -0.000000165 -0.000001033 0.000002386 6 7 0.000000061 -0.000000197 -0.000001060 7 7 -0.000000204 0.000000175 0.000003168 8 7 -0.000000212 -0.000001170 0.000004137 9 7 -0.000000019 0.000002606 0.000001241 10 6 0.000000022 -0.000000014 -0.000000116 11 6 0.000000091 -0.000000389 -0.000001716 12 6 -0.000000116 -0.000001367 0.000001064 13 6 0.000000052 0.000000351 -0.000000386 14 6 0.000000184 0.000001010 -0.000002799 15 6 0.000000058 -0.000001017 -0.000001463 16 6 0.000000019 -0.000000887 -0.000000820 17 6 0.000000048 0.000001822 -0.000000235 18 6 0.000000049 -0.000001094 -0.000000912 19 6 0.000000048 -0.000000586 -0.000001097 20 6 0.000000060 0.000002118 -0.000000479 21 6 -0.000000224 -0.000001843 0.000002982 22 6 0.000000028 -0.000002602 -0.000001214 23 6 0.000000066 0.000000912 -0.000000926 24 6 0.000000029 -0.000000316 -0.000000482 25 6 -0.000000306 0.000000049 0.000004282 26 6 0.000000020 -0.000001058 -0.000000559 27 6 0.000000027 0.000001236 0.000000060 28 6 0.000000023 -0.000000303 -0.000000186 29 6 0.000000062 0.000002009 0.000000531 30 6 0.000000023 0.000001217 0.000000401 31 6 -0.000000115 0.000001997 0.000000923 32 1 0.000000105 -0.000001357 -0.000002228 33 1 -0.000000121 -0.000001305 0.000001416 34 1 -0.000000072 -0.000002451 0.000000574 35 1 0.000000178 0.000001917 -0.000002295 36 1 0.000000207 0.000001434 -0.000002994 37 1 0.000000269 0.000000657 -0.000003925 38 1 -0.000000057 0.000001480 0.000001532 39 1 0.000000036 0.000002744 0.000000070 40 1 0.000000062 -0.000001551 -0.000001414 41 1 0.000000081 0.000003289 -0.000000362 42 1 -0.000000184 -0.000002981 0.000002396 43 1 0.000000006 -0.000003560 -0.000001160 44 1 -0.000000313 0.000000960 0.000005141 45 1 0.000000021 -0.000002259 -0.000000981 46 1 0.000000012 0.000001846 0.000000121 47 1 -0.000000020 -0.000000929 -0.000000191 48 1 -0.000000007 0.000003197 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000041 Search for a local minimum. Step number 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= 1.00D-11 DEPred=-7.61D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.80383267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79831 0.20169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.267578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744511 -1.571577 2.611212 2 9 0 -3.549519 -0.897114 1.751081 3 9 0 -6.947296 -0.978522 -1.464763 4 8 0 -0.786412 0.288433 -1.238372 5 7 0 -2.180518 2.002257 0.773480 6 7 0 1.563256 -1.046937 0.241365 7 7 0 -1.974248 2.736707 -0.338714 8 7 0 -3.798867 3.473453 0.762267 9 7 0 8.678227 0.816133 -1.719447 10 6 0 -1.504053 -0.188474 -0.127714 11 6 0 -0.870762 -1.550159 0.279576 12 6 0 -1.369828 0.828204 1.031390 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778385 -2.495464 -0.920801 15 6 0 0.492170 -1.365274 0.895439 16 6 0 -3.933657 -0.749678 0.462339 17 6 0 -3.426578 -0.254430 -1.801822 18 6 0 2.659911 -0.941225 1.072559 19 6 0 -5.271457 -0.949370 0.170844 20 6 0 -4.760811 -0.446795 -2.148053 21 6 0 -3.278466 2.444676 1.407132 22 6 0 2.403258 -1.186816 2.393778 23 6 0 -5.659420 -0.790778 -1.151140 24 6 0 3.963369 -0.574836 0.487433 25 6 0 -2.968137 3.607879 -0.299686 26 6 0 5.148918 -0.668162 1.227461 27 6 0 4.018638 -0.123105 -0.836917 28 6 0 6.363542 -0.309348 0.665080 29 6 0 5.229486 0.236647 -1.409418 30 6 0 6.405822 0.145868 -0.657922 31 6 0 7.664672 0.517234 -1.246608 32 1 0 -1.528611 -1.982815 1.041197 33 1 0 -0.322136 1.130793 1.103913 34 1 0 -1.694210 0.405383 1.982306 35 1 0 -0.109017 -2.071963 -1.670133 36 1 0 -1.764320 -2.646631 -1.366334 37 1 0 -0.385594 -3.463923 -0.603911 38 1 0 -1.010275 1.228968 -1.350756 39 1 0 -2.700465 0.008080 -2.562261 40 1 0 -5.980413 -1.215591 0.944471 41 1 0 -5.107682 -0.334458 -3.168007 42 1 0 -3.645420 1.993852 2.318754 43 1 0 3.080919 -1.154950 3.233783 44 1 0 -3.090155 4.364751 -1.060829 45 1 0 5.128715 -1.036452 2.247636 46 1 0 3.098640 -0.057524 -1.406021 47 1 0 7.280445 -0.384498 1.238728 48 1 0 5.271319 0.588767 -2.434046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430962 0.000000 3 F 8.725204 4.679013 0.000000 4 O 4.541218 4.239943 6.293880 0.000000 5 N 4.970447 3.352047 6.051195 2.988022 0.000000 6 N 2.561594 5.333119 8.680153 3.081197 4.857631 7 N 5.886852 4.478100 6.308893 2.866075 1.348681 8 N 7.036562 4.487959 5.890021 4.818899 2.187143 9 N 9.348776 12.825660 15.730309 9.491538 11.204192 10 C 3.804041 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125306 6.347736 2.385729 3.818254 12 C 3.567242 2.871538 6.372063 2.404900 1.449875 13 C 4.983471 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168076 6.375929 2.801964 5.006602 15 C 1.746457 4.157710 7.814460 2.987084 4.300978 16 C 5.213293 1.352832 3.584427 3.724949 3.277721 17 C 6.213511 3.612654 3.610177 2.753661 3.643828 18 C 2.536445 6.246548 9.936691 4.327772 5.673032 19 C 6.521840 2.337722 2.341901 4.861447 4.316153 20 C 7.363716 4.107707 2.351667 4.142937 4.603382 21 C 5.810718 3.370361 5.781555 4.225921 1.342661 22 C 1.716613 5.994376 10.117538 5.053996 5.814340 23 C 7.468285 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625232 11.091287 5.126799 6.668627 25 C 7.005986 4.983835 6.182733 4.081638 2.085677 26 C 4.704224 8.717190 12.396079 6.497965 7.813953 27 C 4.970671 8.035784 11.017152 4.839322 6.748339 28 C 6.078994 9.989677 13.496757 7.423094 8.851906 29 C 6.288890 9.399208 12.237391 6.018552 7.924051 30 C 6.759238 10.295627 13.424642 7.217027 8.900580 31 C 8.193567 11.693785 14.689946 8.454185 10.159420 32 H 2.793053 2.401407 6.053973 3.302403 4.046907 33 H 3.272994 3.866165 7.412156 2.532079 2.078995 34 H 3.201758 2.278626 6.433692 3.348215 2.061011 35 H 4.394179 4.992197 6.928193 2.493342 5.182821 36 H 4.823986 3.995750 5.445688 3.096334 5.134607 37 H 3.898092 4.705838 7.069244 3.826666 5.915918 38 H 5.159411 4.537552 6.335158 0.973319 2.545550 39 H 6.413111 4.488339 4.495939 2.344115 3.921002 40 H 6.937533 2.580948 2.606813 5.831342 4.982268 41 H 8.317331 5.190557 2.588443 4.773349 5.437265 42 H 5.662977 2.947734 5.835443 4.871912 2.129291 43 H 2.453563 6.799088 11.075764 6.086032 6.610882 44 H 7.964204 5.983734 6.602368 4.685629 3.126261 45 H 4.431680 8.693545 12.633895 6.992589 8.051818 46 H 4.896166 7.407444 10.088237 3.904027 6.071444 47 H 6.783163 10.854189 14.494494 8.465404 9.768464 48 H 7.114330 9.875744 12.356798 6.181904 8.235050 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611743 10.911931 12.996081 0.000000 10 C 3.206488 2.970234 4.412249 10.354790 0.000000 11 C 2.485787 4.469584 5.834677 10.038856 1.555997 12 C 3.569772 2.425880 3.601389 10.417805 1.547634 13 C 4.644313 3.297041 4.152884 11.783491 1.531777 14 C 2.988669 5.398567 6.898115 10.051469 2.545149 15 C 1.294750 4.942935 6.468695 8.866098 2.533102 16 C 5.509377 4.078707 4.235913 12.894633 2.562437 17 C 5.449873 3.632747 4.539852 12.152333 2.550115 18 C 1.380113 6.082295 7.829526 6.863216 4.398396 19 C 6.835773 4.971761 4.698900 14.187455 3.855052 20 C 6.786995 4.601449 4.976308 13.505052 3.841220 21 C 6.082158 2.198692 1.321003 12.465559 3.526723 22 C 2.314747 6.482523 7.927564 7.765672 4.756226 23 C 7.360145 5.165626 5.030552 14.438604 4.321718 24 C 2.458449 6.848659 8.758795 5.388414 5.515468 25 C 6.518709 1.322224 1.354964 12.060156 4.072519 26 C 3.738024 8.048946 9.870776 4.831503 6.806513 27 C 2.836382 6.658935 8.752485 4.834542 5.568426 28 C 4.875071 8.933353 10.844057 3.508624 7.908362 29 C 4.220653 7.700032 9.833834 3.510803 6.867609 30 C 5.067736 8.777238 10.827069 2.596135 7.934673 31 C 6.472092 9.932729 12.007811 1.157675 9.263664 32 H 3.327948 4.937270 5.916310 10.937769 2.141638 33 H 3.006859 2.718383 4.206238 9.438056 2.157382 34 H 3.968777 3.301610 3.915499 11.020850 2.200230 35 H 2.738795 5.326826 7.091064 9.249821 2.805835 36 H 4.026969 5.484561 6.791594 11.007371 2.764861 37 H 3.217814 6.406400 7.851372 10.085443 3.493748 38 H 3.786510 2.055907 4.156780 9.704300 1.936180 39 H 5.210825 3.594018 4.926234 11.438440 2.719753 40 H 7.578242 5.772052 5.174889 15.036625 4.716179 41 H 7.525481 5.220667 5.626742 13.909475 4.717079 42 H 6.379048 3.225955 2.153002 13.021765 3.915764 43 H 3.357013 7.311801 8.652280 7.729782 5.766776 44 H 7.255089 2.101720 2.149503 12.309399 4.911037 45 H 4.091177 8.448551 10.111740 5.636387 7.096123 46 H 2.459720 5.889063 8.046420 5.656262 4.778703 47 H 5.841217 9.893412 11.741463 3.485127 8.892300 48 H 4.856241 7.842340 10.040224 3.488462 7.199232 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899695 3.067913 0.000000 15 C 1.507002 2.880428 3.858198 2.488044 0.000000 16 C 3.171040 3.063780 1.393136 3.862199 4.489374 17 C 3.541655 3.664615 1.395375 3.579295 4.885261 18 C 3.669506 4.401292 5.874584 4.267438 2.215917 19 C 4.442846 4.372987 2.449217 4.875427 5.823865 20 C 4.716277 4.820088 2.436296 4.643588 6.140053 21 C 4.798659 2.529242 3.432124 6.006219 5.384724 22 C 3.914215 4.489162 6.154688 4.777221 2.434979 23 C 5.055181 5.077908 2.789944 5.175279 6.508502 24 C 4.935918 5.541426 7.011360 5.306239 3.583362 25 C 5.598203 3.471736 4.012745 6.513953 6.175297 26 C 6.157349 6.691158 8.309990 6.564067 4.720328 27 C 5.214334 5.781965 7.010289 5.352248 4.120682 28 C 7.350060 7.825166 9.412485 7.635526 5.970013 29 C 6.577112 7.061050 8.283005 6.617983 5.506422 30 C 7.530212 7.986244 9.400739 7.658889 6.298235 31 C 8.913865 9.322455 10.708518 8.970380 7.718613 32 H 1.095456 2.815516 2.635176 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178201 2.633801 34 H 2.720570 1.090066 2.898683 4.204958 3.016084 35 H 2.157289 4.159187 3.523916 1.090369 2.728185 36 H 2.170188 4.240187 2.699538 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724490 38 H 3.225057 2.442235 2.695896 3.756332 3.746041 39 H 3.721822 3.918868 2.131424 3.557600 4.902521 40 H 5.163580 5.044021 3.425809 5.672602 6.474500 41 H 5.596003 5.740929 3.423491 5.335044 6.995178 42 H 4.941355 2.862580 3.749765 6.234466 5.516268 43 H 4.949678 5.347203 7.150615 5.826815 3.494812 44 H 6.458216 4.454669 4.800686 7.240610 7.035143 45 H 6.334894 6.869298 8.579239 6.860141 4.840879 46 H 4.563480 5.166497 6.154550 4.605466 3.714918 47 H 8.289808 8.737326 10.402409 8.606073 6.867347 48 H 7.047262 7.494758 8.532624 6.957105 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624515 6.766025 0.000000 19 C 1.383674 2.788894 7.982465 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394968 4.195771 6.844019 4.125526 4.816357 22 C 6.639129 7.242885 1.368139 7.993688 8.514678 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899001 7.743040 1.474997 9.247838 9.114467 25 C 4.527826 4.169414 7.365618 5.127884 4.803178 26 C 9.115109 9.104221 2.508727 10.477581 10.471190 27 C 8.082057 7.508630 2.482249 9.381053 8.882712 28 C 10.308603 10.096290 3.779179 11.663065 11.475358 29 C 9.404228 8.678858 3.761690 10.685208 10.040852 30 C 10.438477 9.906807 4.267105 11.757774 11.281198 31 C 11.791811 11.131916 5.705548 13.095936 12.495383 32 H 2.764046 3.830450 4.316203 3.979249 4.793516 33 H 4.121998 4.472102 3.631370 5.449171 5.724151 34 H 2.942718 4.213796 4.647511 4.232428 5.214414 35 H 4.574248 3.785099 4.058065 5.594658 4.950633 36 H 3.412989 2.945399 5.332020 4.188510 3.798595 37 H 4.592685 4.580765 4.295306 5.549312 5.534433 38 H 3.968440 2.870966 4.904331 5.021762 4.184541 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645628 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325104 4.699129 7.065754 3.989996 5.210875 43 H 7.553106 8.277425 2.212197 8.898653 9.537210 44 H 5.402677 4.690318 8.109747 5.874945 5.208082 45 H 9.241001 9.497510 2.735848 10.605858 10.838473 46 H 7.309107 6.540176 2.667728 8.563902 7.903994 47 H 11.246876 11.131137 4.656919 12.609905 12.508638 48 H 9.742282 8.761512 4.632127 10.968201 10.089490 21 22 23 24 25 21 C 0.000000 22 C 6.814924 0.000000 23 C 4.762548 8.816466 0.000000 24 C 7.899841 2.538231 9.763690 0.000000 25 C 2.088677 7.687374 5.226487 8.133906 0.000000 26 C 8.985702 3.027862 11.067653 1.400670 9.300714 27 C 8.054625 3.765412 9.706150 1.400365 7.938758 28 C 10.055029 4.409331 12.168897 2.421337 10.166399 29 C 9.230038 4.947536 10.940320 2.420662 8.932957 30 C 10.165353 5.206673 12.111592 2.792281 9.999248 31 C 11.424082 6.621079 13.388482 4.230740 11.113297 32 H 4.774786 4.233518 4.826063 5.696569 5.926724 33 H 3.249326 3.803003 6.104449 4.653469 3.886819 34 H 2.645640 4.415161 5.193475 5.933268 4.133565 35 H 6.317832 4.859051 5.719945 4.845700 6.504867 36 H 5.992175 5.799846 4.319989 6.366727 6.458003 37 H 6.879283 4.684981 5.937878 5.333979 7.534749 38 H 3.772080 5.613355 5.072847 5.600874 3.255332 39 H 4.693311 7.213743 3.374146 7.351674 4.260217 40 H 4.572978 8.508070 2.162195 9.974881 5.821305 41 H 5.656988 9.384785 2.140186 9.782842 5.324184 42 H 1.081181 6.834382 4.883700 8.236842 3.149607 43 H 7.532313 1.079745 9.785382 2.942395 8.471187 44 H 3.132568 8.540011 5.760969 8.749220 1.080316 45 H 9.138129 2.733511 11.313527 2.160887 9.675622 46 H 7.405560 4.024591 8.792398 2.144887 7.173906 47 H 10.932667 5.075905 13.164979 3.406416 11.105819 48 H 9.554992 5.889512 11.091891 3.405840 9.031011 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144738 8.076387 7.523523 8.388893 33 H 5.760550 4.917459 6.853092 6.159289 7.024212 34 H 6.967832 6.392492 8.195931 7.711668 8.523419 35 H 6.165435 4.640025 7.103102 5.822136 6.956039 36 H 7.644277 6.331751 8.697798 7.564951 8.663205 37 H 6.465371 5.532867 7.557283 6.772901 7.691349 38 H 6.941323 5.232791 7.797640 6.318446 7.526727 39 H 8.742546 6.938326 9.626667 8.016571 9.304298 40 H 11.146379 10.215082 12.380330 11.546066 12.563442 41 H 11.163751 9.421697 12.094717 10.501231 11.793728 42 H 9.252979 8.554388 10.402821 9.785244 10.644393 43 H 2.922142 4.302863 4.253105 5.302094 5.281333 44 H 9.922137 8.409871 10.686363 9.294041 10.398793 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797997 0.000000 33 H 8.348084 3.339770 0.000000 34 H 9.900862 2.572275 1.783362 0.000000 35 H 8.204484 3.061781 4.242451 4.689391 0.000000 36 H 9.946370 2.508469 4.738243 4.531346 1.778360 37 H 9.003858 2.491294 4.902254 4.834513 1.775070 38 H 8.704719 4.038027 2.551191 3.500766 3.436628 39 H 10.460700 4.280399 4.511958 4.671562 3.440650 40 H 13.928097 4.518466 6.127564 4.698532 6.484044 41 H 12.944118 5.765781 6.580100 6.222932 5.499928 42 H 11.950330 4.682618 3.642105 2.538435 6.704343 43 H 6.624267 5.171127 4.619713 5.177131 5.921570 44 H 11.423844 6.866479 4.775618 5.185165 7.119672 45 H 4.588547 6.831623 5.976356 6.978652 6.622313 46 H 4.604824 5.577372 4.406084 5.887823 3.796944 47 H 2.671638 8.955060 7.753291 9.039981 8.118692 48 H 2.672689 8.057877 6.640608 8.249629 6.050708 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792830 0.000000 39 H 3.058448 4.609616 2.411442 0.000000 40 H 5.016287 6.225310 5.995516 4.955059 0.000000 41 H 4.446374 6.218219 4.747151 2.505785 4.295408 42 H 6.217113 6.996838 4.581958 5.353554 4.200163 43 H 6.845621 5.663564 6.590822 8.268686 9.346249 44 H 7.142174 8.295273 3.774003 4.624580 6.596593 45 H 7.947791 6.665699 7.467781 9.247822 11.186736 46 H 5.509395 4.938302 4.305961 5.913613 9.449611 47 H 9.680464 8.464416 8.834294 10.687385 13.290135 48 H 7.817162 7.195440 6.406387 7.993933 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137083 0.000000 43 H 10.426376 7.483038 0.000000 44 H 5.531110 4.165461 9.327001 0.000000 45 H 11.601975 9.282955 2.275961 10.376356 0.000000 46 H 8.397917 7.972731 4.767855 7.614254 4.292868 47 H 13.148670 11.233768 4.712735 11.635837 2.464322 48 H 10.445799 10.201549 6.321605 9.276747 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891427 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3189443546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3613 845. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000011 -0.000002966 -0.000001700 2 9 0.000000009 -0.000002381 -0.000000997 3 9 0.000000074 0.000001163 -0.000001173 4 8 0.000000015 0.000001330 0.000000389 5 7 -0.000000232 -0.000001201 0.000002404 6 7 0.000000070 -0.000000139 -0.000001028 7 7 -0.000000158 0.000000285 0.000003434 8 7 -0.000000361 -0.000001195 0.000003996 9 7 -0.000000075 0.000002619 0.000001244 10 6 -0.000000001 0.000000071 -0.000000095 11 6 0.000000105 -0.000000432 -0.000001649 12 6 -0.000000025 -0.000001244 0.000001065 13 6 -0.000000009 0.000000306 -0.000000481 14 6 0.000000186 0.000000948 -0.000002809 15 6 0.000000154 -0.000001074 -0.000001463 16 6 0.000000055 -0.000000773 -0.000000803 17 6 0.000000055 0.000001834 -0.000000257 18 6 -0.000000010 -0.000001053 -0.000000962 19 6 0.000000077 -0.000000648 -0.000001066 20 6 0.000000067 0.000002153 -0.000000502 21 6 -0.000000156 -0.000001996 0.000002787 22 6 0.000000073 -0.000002693 -0.000001209 23 6 0.000000088 0.000000898 -0.000000872 24 6 0.000000023 -0.000000261 -0.000000444 25 6 -0.000000263 0.000000214 0.000004330 26 6 0.000000035 -0.000001071 -0.000000554 27 6 -0.000000013 0.000001263 0.000000019 28 6 -0.000000087 -0.000000384 0.000000070 29 6 -0.000000120 0.000001967 0.000000460 30 6 -0.000000042 0.000001223 0.000000402 31 6 0.000000167 0.000002024 0.000000778 32 1 0.000000135 -0.000001323 -0.000002192 33 1 -0.000000091 -0.000001376 0.000001469 34 1 -0.000000092 -0.000002459 0.000000543 35 1 0.000000183 0.000001923 -0.000002293 36 1 0.000000226 0.000001448 -0.000002984 37 1 0.000000248 0.000000656 -0.000003917 38 1 -0.000000104 0.000001482 0.000001549 39 1 0.000000058 0.000002813 0.000000107 40 1 0.000000067 -0.000001579 -0.000001392 41 1 0.000000070 0.000003309 -0.000000373 42 1 -0.000000245 -0.000002990 0.000002345 43 1 0.000000031 -0.000003566 -0.000001171 44 1 -0.000000297 0.000001027 0.000005168 45 1 0.000000032 -0.000002257 -0.000000983 46 1 0.000000054 0.000001828 0.000000107 47 1 0.000000034 -0.000000922 -0.000000161 48 1 -0.000000002 0.000003202 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001477 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 0.000000071 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.27D-12 DEPred=-8.27D-12 R= 2.75D-01 Trust test= 2.75D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.16155602D-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= 1.42732966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 -0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20615 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 -0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 0.00000 0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D3 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D4 3.12557 0.00000 0.00000 0.00000 0.00000 3.12557 D5 -2.88204 0.00000 0.00000 0.00001 0.00001 -2.88202 D6 -0.80308 0.00000 0.00000 0.00001 0.00001 -0.80307 D7 1.32070 -0.00000 0.00000 0.00001 0.00001 1.32071 D8 3.02904 0.00000 0.00000 0.00000 0.00000 3.02904 D9 0.01517 0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02209 -0.00000 0.00000 -0.00002 -0.00002 -1.02211 D11 1.05277 -0.00000 0.00000 -0.00002 -0.00002 1.05276 D12 3.12416 -0.00000 0.00000 -0.00002 -0.00002 3.12414 D13 1.96263 -0.00000 0.00000 -0.00002 -0.00002 1.96261 D14 -2.24569 -0.00000 0.00000 -0.00001 -0.00001 -2.24571 D15 -0.17430 -0.00000 0.00000 -0.00001 -0.00001 -0.17432 D16 -0.02115 0.00000 0.00000 0.00000 0.00000 -0.02115 D17 3.12576 -0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01887 -0.00000 0.00000 -0.00000 -0.00000 -3.01887 D19 0.12805 -0.00000 0.00000 -0.00000 -0.00000 0.12804 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13555 0.00000 0.00000 0.00000 0.00000 3.13556 D22 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D24 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13130 D26 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D27 -3.13040 -0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13985 0.00000 0.00000 0.00000 0.00000 3.13986 D30 -0.90951 -0.00000 0.00000 -0.00001 -0.00001 -0.90953 D31 1.23911 -0.00000 0.00000 -0.00001 -0.00001 1.23910 D32 -2.99362 -0.00000 0.00000 -0.00001 -0.00001 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00002 -0.00002 -2.97549 D34 -0.82685 -0.00000 0.00000 -0.00002 -0.00002 -0.82687 D35 1.22360 -0.00000 0.00000 -0.00002 -0.00002 1.22358 D36 1.18434 -0.00000 0.00000 -0.00001 -0.00001 1.18433 D37 -2.95022 -0.00000 0.00000 -0.00001 -0.00001 -2.95023 D38 -0.89977 -0.00000 0.00000 -0.00001 -0.00001 -0.89978 D39 1.29236 -0.00000 0.00000 -0.00001 -0.00001 1.29235 D40 -0.78820 -0.00000 0.00000 -0.00001 -0.00001 -0.78821 D41 -2.89797 -0.00000 0.00000 -0.00001 -0.00001 -2.89799 D42 -2.94351 0.00000 0.00000 -0.00001 -0.00001 -2.94351 D43 1.25912 -0.00000 0.00000 -0.00001 -0.00001 1.25911 D44 -0.85066 -0.00000 0.00000 -0.00001 -0.00001 -0.85067 D45 -0.83203 -0.00000 0.00000 -0.00001 -0.00001 -0.83204 D46 -2.91259 -0.00000 0.00000 -0.00001 -0.00001 -2.91260 D47 1.26082 -0.00000 0.00000 -0.00001 -0.00001 1.26081 D48 -3.03555 -0.00000 0.00000 -0.00001 -0.00001 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00001 -0.00001 0.10955 D50 1.19039 -0.00000 0.00000 -0.00001 -0.00001 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00002 -0.00002 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00001 -0.00001 -0.92829 D53 2.21684 0.00000 0.00000 -0.00001 -0.00001 2.21682 D54 1.10989 -0.00000 0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03374 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 -0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 -0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86273 -0.00000 0.00000 0.00000 0.00000 1.86273 D64 -1.27691 -0.00000 0.00000 0.00000 0.00000 -1.27691 D65 -2.26088 -0.00000 0.00000 0.00000 0.00000 -2.26087 D66 0.88267 -0.00000 0.00000 -0.00000 -0.00000 0.88267 D67 -0.17236 -0.00000 0.00000 0.00000 0.00000 -0.17236 D68 2.97119 -0.00000 0.00000 0.00000 0.00000 2.97119 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13845 D74 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 -0.00000 0.00000 -0.00000 -0.00000 -3.12532 D87 3.13818 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 -0.00000 0.00000 -0.00002 -0.00002 -2.95276 D90 0.18921 -0.00000 0.00000 -0.00002 -0.00002 0.18919 D91 0.19862 -0.00000 0.00000 -0.00002 -0.00002 0.19860 D92 -2.94261 -0.00000 0.00000 -0.00002 -0.00002 -2.94263 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 -0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.955928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744520 -1.571568 2.611224 2 9 0 -3.549532 -0.897154 1.751070 3 9 0 -6.947282 -0.978529 -1.464802 4 8 0 -0.786405 0.288444 -1.238347 5 7 0 -2.180532 2.002257 0.773494 6 7 0 1.563256 -1.046931 0.241373 7 7 0 -1.974225 2.736726 -0.338680 8 7 0 -3.798880 3.473452 0.762252 9 7 0 8.678219 0.816113 -1.719485 10 6 0 -1.504054 -0.188471 -0.127697 11 6 0 -0.870761 -1.550155 0.279594 12 6 0 -1.369847 0.828201 1.031413 13 6 0 -2.977505 -0.400398 -0.488770 14 6 0 -0.778386 -2.495463 -0.920781 15 6 0 0.492173 -1.365268 0.895452 16 6 0 -3.933659 -0.749699 0.462328 17 6 0 -3.426566 -0.254410 -1.801821 18 6 0 2.659915 -0.941219 1.072563 19 6 0 -5.271456 -0.949394 0.170819 20 6 0 -4.760795 -0.446776 -2.148066 21 6 0 -3.278501 2.444665 1.407117 22 6 0 2.403267 -1.186809 2.393783 23 6 0 -5.659410 -0.790783 -1.151165 24 6 0 3.963370 -0.574833 0.487430 25 6 0 -2.968115 3.607897 -0.299670 26 6 0 5.148920 -0.668139 1.227458 27 6 0 4.018636 -0.123129 -0.836931 28 6 0 6.363542 -0.309330 0.665068 29 6 0 5.229482 0.236616 -1.409440 30 6 0 6.405819 0.145858 -0.657943 31 6 0 7.664667 0.517218 -1.246639 32 1 0 -1.528607 -1.982809 1.041218 33 1 0 -0.322156 1.130789 1.103959 34 1 0 -1.694248 0.405375 1.982320 35 1 0 -0.109020 -2.071962 -1.670115 36 1 0 -1.764321 -2.646632 -1.366311 37 1 0 -0.385593 -3.463920 -0.603890 38 1 0 -1.010262 1.228980 -1.350724 39 1 0 -2.700448 0.008119 -2.562250 40 1 0 -5.980416 -1.215633 0.944436 41 1 0 -5.107660 -0.334422 -3.168020 42 1 0 -3.645485 1.993827 2.318720 43 1 0 3.080932 -1.154946 3.233785 44 1 0 -3.090108 4.364783 -1.060804 45 1 0 5.128720 -1.036407 2.247641 46 1 0 3.098637 -0.057564 -1.406035 47 1 0 7.280446 -0.384464 1.238718 48 1 0 5.271312 0.588714 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430980 0.000000 3 F 8.725223 4.679013 0.000000 4 O 4.541208 4.239944 6.293879 0.000000 5 N 4.970453 3.352074 6.051196 2.988018 0.000000 6 N 2.561594 5.333124 8.680148 3.081185 4.857638 7 N 5.886842 4.478139 6.308928 2.866078 1.348681 8 N 7.036577 4.487999 5.890021 4.818889 2.187143 9 N 9.348777 12.825675 15.730286 9.491525 11.204212 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125294 6.347738 2.385729 3.818254 12 C 3.567246 2.871547 6.372060 2.404902 1.449875 13 C 4.983480 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168048 6.375918 2.801972 5.006602 15 C 1.746457 4.157715 7.814465 2.987076 4.300982 16 C 5.213309 1.352832 3.584427 3.724949 3.277734 17 C 6.213520 3.612655 3.610177 2.753660 3.643816 18 C 2.536445 6.246562 9.936692 4.327758 5.673042 19 C 6.521859 2.337722 2.341901 4.861448 4.316164 20 C 7.363728 4.107708 2.351667 4.142936 4.603372 21 C 5.810740 3.370388 5.781534 4.225910 1.342661 22 C 1.716613 5.994397 10.117551 5.053983 5.814352 23 C 7.468301 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625246 11.091281 5.126784 6.668640 25 C 7.005985 4.983881 6.182767 4.081635 2.085677 26 C 4.704224 8.717206 12.396076 6.497948 7.813959 27 C 4.970672 8.035797 11.017136 4.839312 6.748363 28 C 6.078994 9.989693 13.496748 7.423076 8.851914 29 C 6.288891 9.399220 12.237370 6.018542 7.924077 30 C 6.759239 10.295641 13.424626 7.217013 8.900598 31 C 8.193568 11.693800 14.689925 8.454171 10.159439 32 H 2.793053 2.401390 6.053987 3.302404 4.046905 33 H 3.272977 3.866168 7.412155 2.532087 2.078995 34 H 3.201783 2.278626 6.433678 3.348216 2.061010 35 H 4.394177 4.992174 6.928173 2.493349 5.182823 36 H 4.823986 3.995712 5.445673 3.096348 5.134605 37 H 3.898091 4.705808 7.069236 3.826672 5.915917 38 H 5.159395 4.537561 6.335165 0.973319 2.545543 39 H 6.413116 4.488340 4.495939 2.344112 3.920981 40 H 6.937553 2.580947 2.606814 5.831342 4.982285 41 H 8.317344 5.190557 2.588443 4.773347 5.437250 42 H 5.663015 2.947745 5.835393 4.871898 2.129291 43 H 2.453564 6.799114 11.075781 6.086019 6.610897 44 H 7.964197 5.983786 6.602424 4.685629 3.126261 45 H 4.431681 8.693563 12.633899 6.992570 8.051816 46 H 4.896167 7.407454 10.088217 3.904023 6.071477 47 H 6.783164 10.854206 14.494488 8.465385 9.768468 48 H 7.114331 9.875754 12.356771 6.181897 8.235082 6 7 8 9 10 6 N 0.000000 7 N 5.212129 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611741 10.911918 12.996095 0.000000 10 C 3.206487 2.970245 4.412247 10.354790 0.000000 11 C 2.485786 4.469591 5.834678 10.038853 1.555997 12 C 3.569786 2.425880 3.601389 10.417832 1.547634 13 C 4.644311 3.297066 4.152883 11.783483 1.531778 14 C 2.988667 5.398580 6.898111 10.051460 2.545149 15 C 1.294749 4.942930 6.468701 8.866097 2.533102 16 C 5.509378 4.078744 4.235933 12.894633 2.562437 17 C 5.449867 3.632763 4.539829 12.152309 2.550115 18 C 1.380113 6.082281 7.829537 6.863216 4.398396 19 C 6.835771 4.971801 4.698920 14.187449 3.855052 20 C 6.786989 4.601471 4.976286 13.505024 3.841220 21 C 6.082171 2.198691 1.321003 12.465592 3.526716 22 C 2.314747 6.482509 7.927582 7.765674 4.756227 23 C 7.360141 5.165659 5.030551 14.438584 4.321718 24 C 2.458448 6.848644 8.758806 5.388414 5.515468 25 C 6.518702 1.322225 1.354963 12.060143 4.072525 26 C 3.738025 8.048918 9.870781 4.831504 6.806511 27 C 2.836378 6.658934 8.752505 4.834542 5.568428 28 C 4.875071 8.933327 10.844064 3.508624 7.908360 29 C 4.220650 7.700031 9.833854 3.510803 6.867610 30 C 5.067735 8.777224 10.827083 2.596135 7.934673 31 C 6.472091 9.932716 12.007826 1.157675 9.263664 32 H 3.327948 4.937278 5.916313 10.937767 2.141638 33 H 3.006875 2.718377 4.206239 9.438094 2.157384 34 H 3.968806 3.301610 3.915500 11.020896 2.200227 35 H 2.738792 5.326837 7.091058 9.249810 2.805835 36 H 4.026967 5.484581 6.791587 11.007361 2.764861 37 H 3.217812 6.406411 7.851370 10.085431 3.493748 38 H 3.786494 2.055907 4.156767 9.704284 1.936180 39 H 5.210816 3.594017 4.926196 11.438408 2.719752 40 H 7.578242 5.772097 5.174922 15.036624 4.716180 41 H 7.525473 5.220683 5.626709 13.909437 4.717079 42 H 6.379071 3.225955 2.153001 13.021820 3.915751 43 H 3.357013 7.311787 8.652304 7.729785 5.766778 44 H 7.255075 2.101720 2.149503 12.309365 4.911047 45 H 4.091180 8.448516 10.111739 5.636387 7.096120 46 H 2.459715 5.889078 8.046447 5.656262 4.778709 47 H 5.841218 9.893379 11.741466 3.485128 8.892297 48 H 4.856237 7.842349 10.040249 3.488463 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520058 2.530805 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880436 3.858200 2.488044 0.000000 16 C 3.171035 3.063782 1.393136 3.862179 4.489378 17 C 3.541663 3.664608 1.395375 3.579302 4.885263 18 C 3.669506 4.401309 5.874585 4.267435 2.215917 19 C 4.442843 4.372987 2.449217 4.875407 5.823870 20 C 4.716285 4.820081 2.436296 4.643590 6.140057 21 C 4.798656 2.529243 3.432109 6.006209 5.384735 22 C 3.914215 4.489177 6.154694 4.777219 2.434979 23 C 5.055183 5.077904 2.789943 5.175269 6.508506 24 C 4.935917 5.541447 7.011358 5.306234 3.583361 25 C 5.598208 3.471736 4.012764 6.513961 6.175296 26 C 6.157350 6.691172 8.309988 6.564069 4.720329 27 C 5.214330 5.781997 7.010284 5.352235 4.120680 28 C 7.350060 7.825183 9.412481 7.635524 5.970013 29 C 6.577108 7.061082 8.282998 6.617969 5.506419 30 C 7.530209 7.986269 9.400733 7.658881 6.298234 31 C 8.913862 9.322482 10.708510 8.970371 7.718612 32 H 1.095456 2.815507 2.635184 2.162195 2.118055 33 H 2.857972 1.092922 3.454301 4.178207 2.633800 34 H 2.720571 1.090066 2.898673 4.204956 3.016106 35 H 2.157289 4.159193 3.523905 1.090369 2.728183 36 H 2.170188 4.240184 2.699530 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724489 38 H 3.225056 2.442233 2.695901 3.756340 3.746030 39 H 3.721834 3.918858 2.131423 3.557620 4.902522 40 H 5.163574 5.044024 3.425809 5.672576 6.474504 41 H 5.596013 5.740921 3.423491 5.335053 6.995182 42 H 4.941349 2.862581 3.749735 6.234448 5.516286 43 H 4.949678 5.347219 7.150623 5.826812 3.494812 44 H 6.458224 4.454670 4.800714 7.240624 7.035138 45 H 6.334897 6.869305 8.579239 6.860149 4.840881 46 H 4.563474 5.166535 6.154544 4.605446 3.714914 47 H 8.289809 8.737340 10.402405 8.606075 6.867347 48 H 7.047256 7.494795 8.532615 6.957086 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766020 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394970 4.195738 6.844042 4.125523 4.816322 22 C 6.639143 7.242887 1.368139 7.993704 8.514683 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743029 1.474997 9.247840 9.114455 25 C 4.527865 4.169418 7.365609 5.127928 4.803191 26 C 9.115115 9.104211 2.508727 10.477586 10.471180 27 C 8.082058 7.508613 2.482249 9.381049 8.882693 28 C 10.308607 10.096275 3.779179 11.663067 11.475343 29 C 9.404227 8.678838 3.761690 10.685201 10.040828 30 C 10.438479 9.906788 4.267105 11.757770 11.281177 31 C 11.791811 11.131894 5.705548 13.095931 12.495357 32 H 2.764047 3.830468 4.316202 3.979254 4.793535 33 H 4.121999 4.472101 3.631384 5.449172 5.724149 34 H 2.942709 4.213783 4.647549 4.232416 5.214399 35 H 4.574228 3.785096 4.058061 5.594635 4.950624 36 H 3.412961 2.945412 5.332017 4.188481 3.798600 37 H 4.592667 4.580776 4.295303 5.549294 5.534441 38 H 3.968447 2.870968 4.904312 5.021770 4.184544 39 H 3.353083 1.083707 6.545731 3.872542 2.150234 40 H 2.153773 3.871438 8.645637 1.082586 3.412065 41 H 3.837989 2.167713 8.870511 3.398951 1.083164 42 H 3.325082 4.699080 7.065795 3.989964 5.210819 43 H 7.553125 8.277428 2.212197 8.898674 9.537217 44 H 5.402725 4.690336 8.109727 5.875003 5.208112 45 H 9.241010 9.497504 2.735849 10.605867 10.838469 46 H 7.309106 6.540158 2.667728 8.563894 7.903972 47 H 11.246881 11.131123 4.656919 12.609908 12.508624 48 H 9.742278 8.761488 4.632127 10.968190 10.089460 21 22 23 24 25 21 C 0.000000 22 C 6.814954 0.000000 23 C 4.762527 8.816477 0.000000 24 C 7.899866 2.538232 9.763684 0.000000 25 C 2.088677 7.687369 5.226519 8.133895 0.000000 26 C 8.985724 3.027861 11.067650 1.400670 9.300691 27 C 8.054658 3.765414 9.706136 1.400365 7.938759 28 C 10.055054 4.409332 12.168890 2.421337 10.166377 29 C 9.230073 4.947538 10.940303 2.420662 8.932957 30 C 10.165384 5.206674 12.111578 2.792281 9.999235 31 C 11.424114 6.621081 13.388465 4.230741 11.113285 32 H 4.774782 4.233518 4.826076 5.696568 5.926733 33 H 3.249330 3.803004 6.104449 4.653493 3.886816 34 H 2.645641 4.415199 5.193461 5.933309 4.133566 35 H 6.317823 4.859048 5.719927 4.845694 6.504871 36 H 5.992158 5.799844 4.319975 6.366723 6.458017 37 H 6.879276 4.684977 5.937872 5.333974 7.534757 38 H 3.772066 5.613337 5.072853 5.600855 3.255326 39 H 4.693270 7.213738 3.374146 7.351656 4.260202 40 H 4.572987 8.508089 2.162196 9.974887 5.821358 41 H 5.656946 9.384788 2.140186 9.782827 5.324187 42 H 1.081181 6.834433 4.883651 8.236887 3.149606 43 H 7.532350 1.079745 9.785397 2.942396 8.471183 44 H 3.132568 8.539995 5.761019 8.749194 1.080316 45 H 9.138146 2.733509 11.313530 2.160887 9.675593 46 H 7.405597 4.024594 8.792381 2.144887 7.173921 47 H 10.932689 5.075905 13.164973 3.406416 11.105791 48 H 9.555030 5.889515 11.091868 3.405840 9.031019 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722259 3.724439 2.455755 2.456698 1.438460 32 H 6.808260 6.144734 8.076387 7.523519 8.388891 33 H 5.760561 4.917503 6.853111 6.159335 7.024246 34 H 6.967869 6.392538 8.195971 7.711716 8.523464 35 H 6.165434 4.640010 7.103099 5.822120 6.956029 36 H 7.644278 6.331738 8.697796 7.564937 8.663197 37 H 6.465374 5.532850 7.557282 6.772883 7.691339 38 H 6.941297 5.232781 7.797615 6.318437 7.526710 39 H 8.742527 6.938302 9.626644 8.016543 9.304271 40 H 11.146389 10.215081 12.380337 11.546063 12.563443 41 H 11.163737 9.421671 12.094696 10.501199 11.793699 42 H 9.253024 8.554436 10.402870 9.785295 10.644445 43 H 2.922140 4.302867 4.253105 5.302098 5.281336 44 H 9.922098 8.409858 10.686322 9.294025 10.398762 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348121 3.339753 0.000000 34 H 9.900908 2.572262 1.783362 0.000000 35 H 8.204474 3.061781 4.242467 4.689396 0.000000 36 H 9.946360 2.508470 4.738247 4.531334 1.778360 37 H 9.003847 2.491295 4.902256 4.834512 1.775070 38 H 8.704702 4.038027 2.551195 3.500764 3.436636 39 H 10.460670 4.280420 4.511956 4.671549 3.440660 40 H 13.928097 4.518466 6.127565 4.698522 6.484017 41 H 12.944084 5.765804 6.580098 6.222916 5.499924 42 H 11.950384 4.682608 3.642113 2.538438 6.704329 43 H 6.624270 5.171127 4.619714 5.177172 5.921566 44 H 11.423812 6.866492 4.775613 5.185166 7.119680 45 H 4.588547 6.831627 5.976354 6.978684 6.622319 46 H 4.604824 5.577366 4.406141 5.887871 3.796920 47 H 2.671639 8.955061 7.753304 9.040018 8.118693 48 H 2.672689 8.057871 6.640664 8.249678 6.050686 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948319 4.792837 0.000000 39 H 3.058481 4.609640 2.411436 0.000000 40 H 5.016250 6.225284 5.995526 4.955059 0.000000 41 H 4.446390 6.218234 4.747153 2.505786 4.295409 42 H 6.217080 6.996823 4.581943 5.353503 4.200142 43 H 6.845619 5.663559 6.590804 8.268682 9.346274 44 H 7.142198 8.295286 3.774000 4.624576 6.596660 45 H 7.947798 6.665710 7.467751 9.247808 11.186750 46 H 5.509376 4.938275 4.305962 5.913589 9.449606 47 H 9.680465 8.464420 8.834266 10.687363 13.290144 48 H 7.817143 7.195414 6.406384 7.993902 11.885764 41 42 43 44 45 41 H 0.000000 42 H 6.137020 0.000000 43 H 10.426380 7.483100 0.000000 44 H 5.531131 4.165460 9.326984 0.000000 45 H 11.601967 9.282997 2.275954 10.376310 0.000000 46 H 8.397890 7.972778 4.767860 7.614258 4.292868 47 H 13.148651 11.233817 4.712733 11.635788 2.464321 48 H 10.445760 10.201601 6.321610 9.276741 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891413 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3181009788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2305 1778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3484 2675. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000209 -0.000003101 -0.000001658 2 9 0.000000030 -0.000002229 -0.000000958 3 9 0.000000137 0.000001186 -0.000001124 4 8 -0.000000069 0.000001449 0.000000608 5 7 -0.000000104 -0.000000744 0.000002397 6 7 0.000000108 -0.000000319 -0.000001117 7 7 -0.000000075 0.000000274 0.000003047 8 7 -0.000000192 -0.000001287 0.000004349 9 7 0.000000032 0.000002609 0.000001201 10 6 0.000000021 -0.000000148 -0.000000266 11 6 0.000000081 -0.000000355 -0.000001845 12 6 -0.000000194 -0.000001468 0.000001026 13 6 0.000000119 0.000000389 -0.000000224 14 6 0.000000190 0.000001119 -0.000002780 15 6 -0.000000130 -0.000000887 -0.000001442 16 6 0.000000032 -0.000001033 -0.000000893 17 6 0.000000034 0.000001857 -0.000000161 18 6 0.000000186 -0.000001108 -0.000000861 19 6 0.000000050 -0.000000555 -0.000001087 20 6 0.000000036 0.000002108 -0.000000457 21 6 -0.000000456 -0.000001807 0.000003126 22 6 -0.000000052 -0.000002487 -0.000001269 23 6 0.000000027 0.000000927 -0.000001023 24 6 0.000000036 -0.000000375 -0.000000526 25 6 -0.000000185 -0.000000121 0.000004111 26 6 -0.000000147 -0.000001059 -0.000000590 27 6 0.000000046 0.000001166 0.000000252 28 6 0.000000166 -0.000000277 -0.000000313 29 6 0.000000095 0.000002078 0.000000477 30 6 -0.000000067 0.000001160 0.000000486 31 6 -0.000000103 0.000002017 0.000000972 32 1 0.000000067 -0.000001411 -0.000002271 33 1 -0.000000196 -0.000001224 0.000001355 34 1 -0.000000062 -0.000002471 0.000000658 35 1 0.000000158 0.000001901 -0.000002288 36 1 0.000000189 0.000001423 -0.000003004 37 1 0.000000294 0.000000652 -0.000003926 38 1 0.000000033 0.000001471 0.000001517 39 1 -0.000000010 0.000002685 0.000000025 40 1 0.000000050 -0.000001549 -0.000001447 41 1 0.000000092 0.000003285 -0.000000326 42 1 -0.000000143 -0.000003031 0.000002399 43 1 -0.000000032 -0.000003557 -0.000001145 44 1 -0.000000307 0.000000946 0.000005115 45 1 0.000000026 -0.000002246 -0.000001001 46 1 -0.000000019 0.000001880 0.000000135 47 1 -0.000000028 -0.000000931 -0.000000237 48 1 0.000000026 0.000003198 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005115 RMS 0.000001477 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 0.000000075 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= 1.05D-11 DEPred=-2.96D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.25343987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732977D-03 Quartic linear search produced a step of -0.65050. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 -0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89096 -0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 0.00000 0.00000 2.11492 A38 2.17960 0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 -0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 -0.00000 0.00000 2.00272 A67 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 -0.00000 -0.00000 -0.00000 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-3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 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 0.000025 0.000004 NO Predicted change in Energy=-2.248799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571543 2.611224 2 9 0 -3.549528 -0.897126 1.751076 3 9 0 -6.947283 -0.978538 -1.464791 4 8 0 -0.786407 0.288448 -1.238355 5 7 0 -2.180536 2.002260 0.773492 6 7 0 1.563260 -1.046932 0.241370 7 7 0 -1.974254 2.736719 -0.338694 8 7 0 -3.798898 3.473440 0.762261 9 7 0 8.678233 0.816094 -1.719473 10 6 0 -1.504054 -0.188466 -0.127703 11 6 0 -0.870759 -1.550149 0.279588 12 6 0 -1.369842 0.828210 1.031405 13 6 0 -2.977504 -0.400395 -0.488771 14 6 0 -0.778380 -2.495455 -0.920788 15 6 0 0.492174 -1.365260 0.895449 16 6 0 -3.933658 -0.749686 0.462332 17 6 0 -3.426567 -0.254424 -1.801823 18 6 0 2.659916 -0.941213 1.072563 19 6 0 -5.271455 -0.949384 0.170828 20 6 0 -4.760797 -0.446795 -2.148064 21 6 0 -3.278499 2.444664 1.407128 22 6 0 2.403263 -1.186787 2.393785 23 6 0 -5.659411 -0.790788 -1.151158 24 6 0 3.963374 -0.574835 0.487431 25 6 0 -2.968151 3.607881 -0.299677 26 6 0 5.148926 -0.668179 1.227451 27 6 0 4.018639 -0.123096 -0.836918 28 6 0 6.363551 -0.309374 0.665063 29 6 0 5.229488 0.236645 -1.409424 30 6 0 6.405827 0.145849 -0.657936 31 6 0 7.664678 0.517203 -1.246629 32 1 0 -1.528606 -1.982806 1.041210 33 1 0 -0.322152 1.130804 1.103938 34 1 0 -1.694229 0.405384 1.982317 35 1 0 -0.109014 -2.071952 -1.670121 36 1 0 -1.764314 -2.646627 -1.366319 37 1 0 -0.385584 -3.463911 -0.603898 38 1 0 -1.010275 1.228981 -1.350739 39 1 0 -2.700450 0.008094 -2.562257 40 1 0 -5.980415 -1.215613 0.944449 41 1 0 -5.107662 -0.334454 -3.168019 42 1 0 -3.645464 1.993831 2.318741 43 1 0 3.080925 -1.154912 3.233789 44 1 0 -3.090164 4.364757 -1.060817 45 1 0 5.128726 -1.036477 2.247623 46 1 0 3.098639 -0.057503 -1.406015 47 1 0 7.280457 -0.384539 1.238705 48 1 0 5.271318 0.588770 -2.434050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541206 4.239943 6.293880 0.000000 5 N 4.970438 3.352051 6.051194 2.988022 0.000000 6 N 2.561594 5.333128 8.680150 3.081194 4.857646 7 N 5.886837 4.478108 6.308902 2.866077 1.348681 8 N 7.036557 4.487960 5.890008 4.818894 2.187143 9 N 9.348776 12.825676 15.730300 9.491538 11.204228 10 C 3.804036 2.866352 5.660457 1.405707 2.463546 11 C 2.836565 3.125303 6.347736 2.385729 3.818254 12 C 3.567233 2.871540 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828642 14 C 3.955747 4.168066 6.375920 2.801969 5.006602 15 C 1.746458 4.157716 7.814462 2.987078 4.300981 16 C 5.213300 1.352832 3.584427 3.724949 3.277722 17 C 6.213511 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246560 9.936691 4.327765 5.673046 19 C 6.521849 2.337722 2.341901 4.861448 4.316154 20 C 7.363719 4.107707 2.351667 4.142937 4.603380 21 C 5.810716 3.370359 5.781540 4.225916 1.342661 22 C 1.716613 5.994389 10.117544 5.053984 5.814343 23 C 7.468292 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625245 11.091285 5.126794 6.668649 25 C 7.005975 4.983841 6.182735 4.081637 2.085677 26 C 4.704224 8.717207 12.396079 6.497962 7.813983 27 C 4.970671 8.035794 11.017144 4.839317 6.748357 28 C 6.078994 9.989695 13.496754 7.423092 8.851939 29 C 6.288889 9.399219 12.237381 6.018549 7.924075 30 C 6.759237 10.295642 13.424635 7.217025 8.900611 31 C 8.193567 11.693801 14.689937 8.454185 10.159454 32 H 2.793057 2.401403 6.053979 3.302403 4.046904 33 H 3.272976 3.866166 7.412156 2.532080 2.078995 34 H 3.201757 2.278626 6.433690 3.348215 2.061011 35 H 4.394183 4.992188 6.928177 2.493345 5.182822 36 H 4.823991 3.995734 5.445676 3.096343 5.134606 37 H 3.898101 4.705829 7.069237 3.826669 5.915917 38 H 5.159397 4.537553 6.335157 0.973319 2.545550 39 H 6.413108 4.488340 4.495939 2.344116 3.920999 40 H 6.937545 2.580948 2.606813 5.831342 4.982270 41 H 8.317333 5.190557 2.588443 4.773349 5.437262 42 H 5.662981 2.947724 5.835418 4.871906 2.129291 43 H 2.453564 6.799103 11.075772 6.086018 6.610882 44 H 7.964190 5.983742 6.602376 4.685628 3.126261 45 H 4.431681 8.693565 12.633897 6.992586 8.051850 46 H 4.896164 7.407450 10.088226 3.904020 6.071454 47 H 6.783164 10.854209 14.494493 8.465402 9.768502 48 H 7.114329 9.875753 12.356785 6.181902 8.235071 6 7 8 9 10 6 N 0.000000 7 N 5.212148 0.000000 8 N 7.032626 2.254814 0.000000 9 N 7.611742 10.911958 12.996126 0.000000 10 C 3.206491 2.970238 4.412245 10.354798 0.000000 11 C 2.485786 4.469587 5.834674 10.038854 1.555997 12 C 3.569789 2.425880 3.601388 10.417835 1.547634 13 C 4.644314 3.297047 4.152874 11.783492 1.531777 14 C 2.988662 5.398573 6.898107 10.051456 2.545149 15 C 1.294749 4.942935 6.468698 8.866098 2.533102 16 C 5.509381 4.078716 4.235907 12.894639 2.562437 17 C 5.449869 3.632753 4.539838 12.152324 2.550115 18 C 1.380113 6.082299 7.829542 6.863216 4.398398 19 C 6.835774 4.971770 4.698892 14.187457 3.855052 20 C 6.786991 4.601456 4.976291 13.505040 3.841220 21 C 6.082176 2.198692 1.321003 12.465605 3.526718 22 C 2.314747 6.482515 7.927572 7.765672 4.756224 23 C 7.360144 5.165635 5.030539 14.438597 4.321718 24 C 2.458449 6.848671 8.758820 5.388414 5.515472 25 C 6.518719 1.322224 1.354964 12.060189 4.072519 26 C 3.738023 8.048965 9.870814 4.831504 6.806519 27 C 2.836383 6.658944 8.752504 4.834542 5.568428 28 C 4.875070 8.933376 10.844100 3.508624 7.908369 29 C 4.220654 7.700047 9.833860 3.510803 6.867613 30 C 5.067735 8.777260 10.827107 2.596135 7.934679 31 C 6.472092 9.932754 12.007854 1.157675 9.263671 32 H 3.327948 4.937272 5.916304 10.937768 2.141638 33 H 3.006881 2.718380 4.206240 9.438094 2.157383 34 H 3.968797 3.301610 3.915499 11.020885 2.200229 35 H 2.738789 5.326831 7.091057 9.249809 2.805835 36 H 4.026964 5.484569 6.791583 11.007359 2.764862 37 H 3.217803 6.406404 7.851365 10.085422 3.493748 38 H 3.786512 2.055909 4.156776 9.704310 1.936180 39 H 5.210818 3.594021 4.926218 11.438426 2.719753 40 H 7.578245 5.772063 5.174884 15.036631 4.716180 41 H 7.525474 5.220673 5.626724 13.909456 4.717079 42 H 6.379067 3.225955 2.153002 13.021817 3.915756 43 H 3.357013 7.311789 8.652286 7.729781 5.766773 44 H 7.255096 2.101720 2.149503 12.309427 4.911038 45 H 4.091174 8.448571 10.111781 5.636388 7.096129 46 H 2.459723 5.889065 8.046427 5.656262 4.778704 47 H 5.841215 9.893438 11.741513 3.485127 8.892308 48 H 4.856243 7.842354 10.040246 3.488462 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862190 4.489377 17 C 3.541656 3.664614 1.395375 3.579293 4.885259 18 C 3.669506 4.401306 5.874585 4.267433 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823868 20 C 4.716278 4.820087 2.436296 4.643583 6.140053 21 C 4.798655 2.529242 3.432112 6.006210 5.384729 22 C 3.914215 4.489166 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789944 5.175271 6.508503 24 C 4.935917 5.541446 7.011362 5.306231 3.583362 25 C 5.598203 3.471735 4.012745 6.513953 6.175298 26 C 6.157347 6.691184 8.309994 6.564055 4.720327 27 C 5.214334 5.781984 7.010287 5.352244 4.120682 28 C 7.350058 7.825194 9.412488 7.635512 5.970012 29 C 6.577112 7.061072 8.283003 6.617976 5.506422 30 C 7.530210 7.986271 9.400740 7.658878 6.298234 31 C 8.913864 9.322484 10.708519 8.970368 7.718613 32 H 1.095456 2.815512 2.635179 2.162194 2.118056 33 H 2.857976 1.092921 3.454300 4.178206 2.633805 34 H 2.720570 1.090066 2.898681 4.204957 3.016094 35 H 2.157289 4.159190 3.523908 1.090369 2.728184 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225057 2.442236 2.695895 3.756335 3.746038 39 H 3.721824 3.918867 2.131424 3.557602 4.902518 40 H 5.163578 5.044022 3.425809 5.672590 6.474504 41 H 5.596004 5.740928 3.423491 5.335041 6.995177 42 H 4.941348 2.862580 3.749748 6.234453 5.516275 43 H 4.949679 5.347204 7.150616 5.826817 3.494812 44 H 6.458216 4.454669 4.800688 7.240612 7.035142 45 H 6.334890 6.869324 8.579243 6.860126 4.840877 46 H 4.563482 5.166509 6.154545 4.605467 3.714919 47 H 8.289806 8.737357 10.402414 8.606058 6.867346 48 H 7.047262 7.494779 8.532622 6.957100 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766021 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394959 4.195756 6.844039 4.125515 4.816340 22 C 6.639136 7.242882 1.368139 7.993697 8.514677 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899007 7.743034 1.474997 9.247842 9.114460 25 C 4.527830 4.169411 7.365625 5.127889 4.803176 26 C 9.115118 9.104217 2.508727 10.477589 10.471185 27 C 8.082060 7.508621 2.482249 9.381053 8.882701 28 C 10.308612 10.096284 3.779179 11.663072 11.475351 29 C 9.404231 8.678848 3.761689 10.685207 10.040840 30 C 10.438483 9.906799 4.267105 11.757776 11.281188 31 C 11.791817 11.131908 5.705548 13.095938 12.495371 32 H 2.764048 3.830456 4.316203 3.979252 4.793522 33 H 4.121998 4.472102 3.631386 5.449171 5.724150 34 H 2.942717 4.213794 4.647532 4.232426 5.214412 35 H 4.574237 3.785090 4.058061 5.594644 4.950621 36 H 3.412976 2.945400 5.332016 4.188495 3.798591 37 H 4.592678 4.580765 4.295299 5.549304 5.534431 38 H 3.968440 2.870964 4.904328 5.021762 4.184539 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325085 4.699108 7.065780 3.989974 5.210851 43 H 7.553115 8.277422 2.212197 8.898664 9.537210 44 H 5.402684 4.690320 8.109750 5.874953 5.208085 45 H 9.241012 9.497507 2.735848 10.605867 10.838470 46 H 7.309106 6.540164 2.667728 8.563898 7.903980 47 H 11.246887 11.131132 4.656919 12.609913 12.508632 48 H 9.742282 8.761500 4.632127 10.968197 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762533 8.816470 0.000000 24 C 7.899870 2.538231 9.763688 0.000000 25 C 2.088677 7.687371 5.226489 8.133922 0.000000 26 C 8.985743 3.027863 11.067654 1.400670 9.300739 27 C 8.054648 3.765411 9.706143 1.400365 7.938769 28 C 10.055074 4.409333 12.168896 2.421337 10.166429 29 C 9.230068 4.947535 10.940312 2.420661 8.932976 30 C 10.165393 5.206673 12.111587 2.792280 9.999275 31 C 11.424126 6.621079 13.388477 4.230740 11.113328 32 H 4.774779 4.233521 4.826068 5.696569 5.926723 33 H 3.249329 3.803002 6.104450 4.653495 3.886818 34 H 2.645641 4.415174 5.193473 5.933295 4.133565 35 H 6.317825 4.859052 5.719931 4.845693 6.504866 36 H 5.992162 5.799846 4.319978 6.366720 6.458004 37 H 6.879276 4.684982 5.937873 5.333966 7.534749 38 H 3.772076 5.613344 5.072846 5.600875 3.255330 39 H 4.693296 7.213735 3.374145 7.351664 4.260211 40 H 4.572970 8.508082 2.162195 9.974889 5.821312 41 H 5.656970 9.384782 2.140186 9.782832 5.324180 42 H 1.081181 6.834402 4.883676 8.236877 3.149607 43 H 7.532324 1.079745 9.785388 2.942394 8.471181 44 H 3.132568 8.540004 5.760976 8.749231 1.080316 45 H 9.138173 2.733515 11.313530 2.160887 9.675650 46 H 7.405572 4.024588 8.792388 2.144887 7.173908 47 H 10.932718 5.075908 13.164979 3.406416 11.105855 48 H 9.555017 5.889510 11.091881 3.405840 9.031026 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438461 32 H 6.808257 6.144739 8.076385 7.523523 8.388891 33 H 5.760581 4.917485 6.853127 6.159319 7.024247 34 H 6.967865 6.392515 8.195966 7.711695 8.523451 35 H 6.165423 4.640021 7.103089 5.822129 6.956028 36 H 7.644265 6.331748 8.697785 7.564944 8.663195 37 H 6.465350 5.532859 7.557261 6.772888 7.691330 38 H 6.941328 5.232791 7.797647 6.318450 7.526734 39 H 8.742536 6.938312 9.626656 8.016557 9.304285 40 H 11.146390 10.215084 12.380340 11.546068 12.563448 41 H 11.163742 9.421682 12.094705 10.501213 11.793712 42 H 9.253026 8.554416 10.402873 9.785278 10.644439 43 H 2.922145 4.302860 4.253107 5.302091 5.281333 44 H 9.922158 8.409878 10.686388 9.294054 10.398815 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348121 3.339765 0.000000 34 H 9.900896 2.572269 1.783362 0.000000 35 H 8.204472 3.061781 4.242461 4.689393 0.000000 36 H 9.946359 2.508468 4.738247 4.531341 1.778360 37 H 9.003838 2.491295 4.902258 4.834512 1.775070 38 H 8.704727 4.038027 2.551194 3.500767 3.436631 39 H 10.460686 4.280406 4.511958 4.671560 3.440645 40 H 13.928103 4.518468 6.127564 4.698531 6.484030 41 H 12.944101 5.765789 6.580099 6.222930 5.499916 42 H 11.950380 4.682607 3.642109 2.538436 6.704333 43 H 6.624266 5.171130 4.619707 5.177142 5.921571 44 H 11.423871 6.866480 4.775616 5.185165 7.119672 45 H 4.588548 6.831620 5.976386 6.978687 6.622299 46 H 4.604824 5.577373 4.406103 5.887839 3.796945 47 H 2.671638 8.955058 7.753328 9.040019 8.118678 48 H 2.672689 8.057878 6.640637 8.249653 6.050703 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792833 0.000000 39 H 3.058457 4.609620 2.411438 0.000000 40 H 5.016269 6.225300 5.995516 4.955059 0.000000 41 H 4.446374 6.218219 4.747149 2.505784 4.295408 42 H 6.217092 6.996826 4.581953 5.353535 4.200143 43 H 6.845623 5.663567 6.590808 8.268677 9.346264 44 H 7.142179 8.295274 3.774001 4.624577 6.596603 45 H 7.947777 6.665674 7.467786 9.247814 11.186749 46 H 5.509397 4.938301 4.305957 5.913597 9.449609 47 H 9.680449 8.464391 8.834303 10.687375 13.290147 48 H 7.817158 7.195431 6.406391 7.993917 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137057 0.000000 43 H 10.426373 7.483061 0.000000 44 H 5.531111 4.165461 9.326989 0.000000 45 H 11.601967 9.283007 2.275970 10.376380 0.000000 46 H 8.397900 7.972747 4.767851 7.614251 4.292868 47 H 13.148659 11.233827 4.712739 11.635867 2.464323 48 H 10.445778 10.201579 6.321601 9.276757 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891429 0.0619905 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186941820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000002954 -0.000001740 2 9 0.000000010 -0.000002294 -0.000000995 3 9 0.000000032 0.000001168 -0.000001171 4 8 -0.000000079 0.000001351 0.000000357 5 7 -0.000000266 -0.000001181 0.000002393 6 7 0.000000025 -0.000000145 -0.000001016 7 7 -0.000000141 0.000000158 0.000003325 8 7 -0.000000222 -0.000001041 0.000004005 9 7 -0.000000070 0.000002587 0.000001270 10 6 0.000000018 -0.000000006 0.000000048 11 6 0.000000098 -0.000000369 -0.000001676 12 6 -0.000000103 -0.000001288 0.000001043 13 6 -0.000000048 0.000000244 -0.000000526 14 6 0.000000152 0.000000927 -0.000002829 15 6 0.000000178 -0.000001052 -0.000001450 16 6 0.000000092 -0.000000863 -0.000000797 17 6 0.000000065 0.000001897 -0.000000225 18 6 -0.000000078 -0.000001028 -0.000000935 19 6 -0.000000001 -0.000000606 -0.000001140 20 6 0.000000046 0.000002123 -0.000000505 21 6 -0.000000017 -0.000001980 0.000002816 22 6 0.000000126 -0.000002764 -0.000001177 23 6 0.000000171 0.000000912 -0.000000823 24 6 0.000000037 -0.000000296 -0.000000473 25 6 -0.000000449 0.000000125 0.000004386 26 6 0.000000121 -0.000001006 -0.000000557 27 6 0.000000008 0.000001225 -0.000000054 28 6 -0.000000089 -0.000000350 -0.000000137 29 6 0.000000101 0.000001980 0.000000589 30 6 0.000000086 0.000001233 0.000000354 31 6 -0.000000131 0.000002023 0.000000899 32 1 0.000000176 -0.000001320 -0.000002180 33 1 -0.000000085 -0.000001355 0.000001430 34 1 -0.000000089 -0.000002418 0.000000548 35 1 0.000000192 0.000001930 -0.000002302 36 1 0.000000223 0.000001437 -0.000002990 37 1 0.000000260 0.000000665 -0.000003935 38 1 -0.000000013 0.000001508 0.000001584 39 1 0.000000059 0.000002769 0.000000096 40 1 0.000000087 -0.000001563 -0.000001389 41 1 0.000000073 0.000003296 -0.000000384 42 1 -0.000000244 -0.000002953 0.000002379 43 1 0.000000019 -0.000003571 -0.000001172 44 1 -0.000000326 0.000000983 0.000005162 45 1 0.000000024 -0.000002255 -0.000000962 46 1 0.000000031 0.000001849 0.000000117 47 1 -0.000000013 -0.000000931 -0.000000165 48 1 -0.000000030 0.000003204 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005162 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000034 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= -2.68D-11 DEPred=-2.25D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.65879357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 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1.26081 D48 -3.03555 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19039 0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92828 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 -0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12831 D59 1.03373 -0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12370 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86272 0.00000 0.00000 0.00001 0.00001 1.86273 D64 -1.27692 0.00000 0.00000 0.00001 0.00001 -1.27691 D65 -2.26089 -0.00000 0.00000 0.00001 0.00001 -2.26087 D66 0.88266 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0.00000 -0.00808 D85 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D86 -3.12532 -0.00000 0.00000 -0.00001 -0.00001 -3.12533 D87 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.95272 -0.00000 0.00000 -0.00005 -0.00005 -2.95277 D90 0.18923 -0.00000 0.00000 -0.00005 -0.00005 0.18918 D91 0.19865 -0.00000 0.00000 -0.00006 -0.00006 0.19859 D92 -2.94259 -0.00000 0.00000 -0.00006 -0.00006 -2.94265 D93 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D102 0.02369 0.00000 0.00000 -0.00001 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0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.201432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571582 2.611212 2 9 0 -3.549523 -0.897134 1.751075 3 9 0 -6.947293 -0.978524 -1.464775 4 8 0 -0.786412 0.288438 -1.238365 5 7 0 -2.180523 2.002255 0.773487 6 7 0 1.563255 -1.046934 0.241366 7 7 0 -1.974239 2.736714 -0.338699 8 7 0 -3.798862 3.473461 0.762274 9 7 0 8.678225 0.816125 -1.719459 10 6 0 -1.504055 -0.188474 -0.127710 11 6 0 -0.870762 -1.550159 0.279577 12 6 0 -1.369835 0.828200 1.031398 13 6 0 -2.977508 -0.400398 -0.488772 14 6 0 -0.778385 -2.495462 -0.920801 15 6 0 0.492170 -1.365274 0.895440 16 6 0 -3.933658 -0.749689 0.462334 17 6 0 -3.426576 -0.254420 -1.801822 18 6 0 2.659911 -0.941224 1.072560 19 6 0 -5.271457 -0.949382 0.170835 20 6 0 -4.760809 -0.446784 -2.148057 21 6 0 -3.278472 2.444676 1.407134 22 6 0 2.403259 -1.186821 2.393778 23 6 0 -5.659419 -0.790780 -1.151148 24 6 0 3.963369 -0.574835 0.487432 25 6 0 -2.968123 3.607891 -0.299671 26 6 0 5.148914 -0.668127 1.227469 27 6 0 4.018641 -0.123139 -0.836931 28 6 0 6.363538 -0.309315 0.665085 29 6 0 5.229488 0.236610 -1.409434 30 6 0 6.405821 0.145865 -0.657929 31 6 0 7.664670 0.517229 -1.246618 32 1 0 -1.528609 -1.982817 1.041198 33 1 0 -0.322144 1.130787 1.103930 34 1 0 -1.694225 0.405375 1.982310 35 1 0 -0.109017 -2.071958 -1.670133 36 1 0 -1.764319 -2.646630 -1.366334 37 1 0 -0.385592 -3.463920 -0.603914 38 1 0 -1.010271 1.228974 -1.350743 39 1 0 -2.700462 0.008100 -2.562257 40 1 0 -5.980414 -1.215612 0.944459 41 1 0 -5.107679 -0.334439 -3.168010 42 1 0 -3.645436 1.993847 2.318750 43 1 0 3.080921 -1.154962 3.233782 44 1 0 -3.090132 4.364771 -1.060808 45 1 0 5.128710 -1.036387 2.247655 46 1 0 3.098646 -0.057583 -1.406042 47 1 0 7.280438 -0.384439 1.238742 48 1 0 5.271323 0.588702 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430965 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541217 4.239943 6.293879 0.000000 5 N 4.970450 3.352059 6.051196 2.988020 0.000000 6 N 2.561594 5.333119 8.680152 3.081195 4.857631 7 N 5.886849 4.478116 6.308908 2.866075 1.348681 8 N 7.036567 4.487984 5.890037 4.818898 2.187143 9 N 9.348777 12.825664 15.730303 9.491536 11.204199 10 C 3.804042 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347737 2.385729 3.818254 12 C 3.567244 2.871542 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955741 4.168067 6.375927 2.801966 5.006602 15 C 1.746457 4.157710 7.814462 2.987083 4.300978 16 C 5.213297 1.352832 3.584427 3.724949 3.277727 17 C 6.213515 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246551 9.936692 4.327770 5.673034 19 C 6.521844 2.337722 2.341901 4.861447 4.316159 20 C 7.363720 4.107708 2.351667 4.142936 4.603378 21 C 5.810726 3.370379 5.781558 4.225919 1.342661 22 C 1.716613 5.994381 10.117542 5.053994 5.814345 23 C 7.468289 3.589690 1.338743 4.991845 4.858805 24 C 3.983086 7.625235 11.091286 5.126796 6.668630 25 C 7.005986 4.983858 6.182756 4.081639 2.085677 26 C 4.704224 8.717190 12.396078 6.497957 7.813941 27 C 4.970673 8.035791 11.017150 4.839326 6.748360 28 C 6.078994 9.989678 13.496754 7.423087 8.851897 29 C 6.288891 9.399214 12.237387 6.018555 7.924071 30 C 6.759239 10.295631 13.424638 7.217025 8.900586 31 C 8.193568 11.693789 14.689940 8.454182 10.159426 32 H 2.793052 2.401400 6.053977 3.302403 4.046907 33 H 3.272989 3.866166 7.412156 2.532083 2.078995 34 H 3.201768 2.278624 6.433685 3.348216 2.061011 35 H 4.394178 4.992189 6.928188 2.493343 5.182820 36 H 4.823986 3.995739 5.445685 3.096337 5.134607 37 H 3.898091 4.705828 7.069243 3.826667 5.915918 38 H 5.159406 4.537556 6.335163 0.973319 2.545546 39 H 6.413114 4.488339 4.495939 2.344114 3.920993 40 H 6.937536 2.580947 2.606814 5.831341 4.982276 41 H 8.317336 5.190557 2.588443 4.773348 5.437259 42 H 5.662991 2.947749 5.835436 4.871910 2.129291 43 H 2.453563 6.799094 11.075769 6.086031 6.610890 44 H 7.964202 5.983759 6.602400 4.685631 3.126261 45 H 4.431680 8.693543 12.633896 6.992579 8.051794 46 H 4.896168 7.407454 10.088235 3.904039 6.071482 47 H 6.783163 10.854188 14.494492 8.465394 9.768446 48 H 7.114332 9.875752 12.356792 6.181911 8.235081 6 7 8 9 10 6 N 0.000000 7 N 5.212133 0.000000 8 N 7.032611 2.254814 0.000000 9 N 7.611742 10.911927 12.996081 0.000000 10 C 3.206487 2.970238 4.412253 10.354791 0.000000 11 C 2.485787 4.469586 5.834682 10.038854 1.555997 12 C 3.569775 2.425880 3.601389 10.417815 1.547634 13 C 4.644313 3.297051 4.152893 11.783489 1.531778 14 C 2.988669 5.398572 6.898120 10.051463 2.545149 15 C 1.294749 4.942933 6.468698 8.866097 2.533103 16 C 5.509377 4.078723 4.235932 12.894633 2.562437 17 C 5.449873 3.632753 4.539854 12.152327 2.550115 18 C 1.380113 6.082288 7.829526 6.863216 4.398397 19 C 6.835772 4.971778 4.698922 14.187453 3.855052 20 C 6.786995 4.601457 4.976313 13.505045 3.841220 21 C 6.082161 2.198691 1.321003 12.465567 3.526724 22 C 2.314747 6.482519 7.927569 7.765674 4.756228 23 C 7.360145 5.165640 5.030567 14.438599 4.321718 24 C 2.458449 6.848652 8.758793 5.388414 5.515468 25 C 6.518704 1.322225 1.354963 12.060148 4.072524 26 C 3.738027 8.048921 9.870757 4.831503 6.806509 27 C 2.836378 6.658949 8.752504 4.834542 5.568431 28 C 4.875073 8.933331 10.844040 3.508624 7.908359 29 C 4.220651 7.700044 9.833851 3.510803 6.867614 30 C 5.067735 8.777232 10.827069 2.596134 7.934674 31 C 6.472091 9.932724 12.007811 1.157675 9.263665 32 H 3.327948 4.937274 5.916317 10.937768 2.141638 33 H 3.006862 2.718381 4.206236 9.438070 2.157383 34 H 3.968786 3.301610 3.915499 11.020867 2.200228 35 H 2.738795 5.326828 7.091067 9.249815 2.805835 36 H 4.026969 5.484568 6.791601 11.007365 2.764861 37 H 3.217814 6.406403 7.851378 10.085435 3.493748 38 H 3.786504 2.055905 4.156778 9.704295 1.936180 39 H 5.210824 3.594016 4.926227 11.438432 2.719753 40 H 7.578241 5.772071 5.174916 15.036625 4.716179 41 H 7.525481 5.220673 5.626743 13.909466 4.717079 42 H 6.379055 3.225955 2.153001 13.021781 3.915764 43 H 3.357013 7.311799 8.652287 7.729785 5.766778 44 H 7.255082 2.101720 2.149503 12.309383 4.911044 45 H 4.091182 8.448514 10.111707 5.636386 7.096117 46 H 2.459714 5.889098 8.046457 5.656262 4.778715 47 H 5.841219 9.893380 11.741435 3.485128 8.892295 48 H 4.856237 7.842366 10.040254 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067912 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862193 4.489374 17 C 3.541659 3.664612 1.395375 3.579300 4.885263 18 C 3.669506 4.401297 5.874585 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875421 5.823866 20 C 4.716281 4.820085 2.436296 4.643591 6.140056 21 C 4.798662 2.529243 3.432126 6.006220 5.384728 22 C 3.914215 4.489168 6.154690 4.777220 2.434979 23 C 5.055182 5.077906 2.789943 5.175277 6.508503 24 C 4.935917 5.541432 7.011360 5.306237 3.583362 25 C 5.598208 3.471736 4.012758 6.513960 6.175297 26 C 6.157352 6.691153 8.309988 6.564075 4.720330 27 C 5.214330 5.781986 7.010291 5.352233 4.120680 28 C 7.350061 7.825163 9.412482 7.635531 5.970014 29 C 6.577108 7.061070 8.283006 6.617969 5.506420 30 C 7.530211 7.986252 9.400738 7.658885 6.298234 31 C 8.913864 9.322464 10.708517 8.970375 7.718613 32 H 1.095456 2.815514 2.635178 2.162194 2.118055 33 H 2.857973 1.092922 3.454300 4.178202 2.633800 34 H 2.720570 1.090066 2.898678 4.204958 3.016092 35 H 2.157289 4.159188 3.523913 1.090369 2.728184 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162968 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442233 2.695899 3.756334 3.746037 39 H 3.721827 3.918863 2.131423 3.557609 4.902523 40 H 5.163577 5.044022 3.425809 5.672594 6.474500 41 H 5.596007 5.740926 3.423491 5.335050 6.995181 42 H 4.941358 2.862581 3.749762 6.234466 5.516276 43 H 4.949678 5.347211 7.150619 5.826813 3.494812 44 H 6.458221 4.454670 4.800703 7.240619 7.035141 45 H 6.334900 6.869283 8.579236 6.860159 4.840883 46 H 4.563474 5.166531 6.154555 4.605440 3.714914 47 H 8.289811 8.737317 10.402405 8.606083 6.867348 48 H 7.047256 7.494786 8.532627 6.957084 6.143612 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624516 6.766025 0.000000 19 C 1.383674 2.788894 7.982466 0.000000 20 C 2.755008 1.391783 8.104562 2.427061 0.000000 21 C 3.394979 4.195766 6.844024 4.125536 4.816352 22 C 6.639132 7.242887 1.368139 7.993692 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899002 7.743038 1.474997 9.247838 9.114465 25 C 4.527848 4.169422 7.365612 5.127910 4.803191 26 C 9.115108 9.104218 2.508727 10.477581 10.471188 27 C 8.082061 7.508629 2.482250 9.381054 8.882709 28 C 10.308602 10.096285 3.779179 11.663064 11.475354 29 C 9.404230 8.678856 3.761690 10.685208 10.040848 30 C 10.438478 9.906803 4.267106 11.757773 11.281194 31 C 11.791811 11.131911 5.705548 13.095934 12.495376 32 H 2.764045 3.830457 4.316202 3.979249 4.793522 33 H 4.121998 4.472102 3.631373 5.449171 5.724151 34 H 2.942713 4.213790 4.647524 4.232422 5.214407 35 H 4.574242 3.785101 4.058064 5.594651 4.950633 36 H 3.412981 2.945406 5.332019 4.188502 3.798599 37 H 4.592680 4.580771 4.295305 5.549307 5.534438 38 H 3.968444 2.870968 4.904325 5.021766 4.184544 39 H 3.353083 1.083707 6.545740 3.872542 2.150234 40 H 2.153773 3.871438 8.645630 1.082586 3.412065 41 H 3.837989 2.167713 8.870517 3.398951 1.083164 42 H 3.325107 4.699118 7.065765 3.989997 5.210864 43 H 7.553111 8.277428 2.212197 8.898659 9.537213 44 H 5.402702 4.690332 8.109737 5.874976 5.208103 45 H 9.240999 9.497508 2.735849 10.605857 10.838472 46 H 7.309113 6.540177 2.667729 8.563905 7.903992 47 H 11.246873 11.131132 4.656919 12.609903 12.508634 48 H 9.742285 8.761509 4.632128 10.968201 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814933 0.000000 23 C 4.762550 8.816469 0.000000 24 C 7.899845 2.538232 9.763688 0.000000 25 C 2.088677 7.687372 5.226508 8.133899 0.000000 26 C 8.985692 3.027860 11.067652 1.400670 9.300687 27 C 8.054648 3.765416 9.706148 1.400365 7.938772 28 C 10.055021 4.409331 12.168894 2.421337 10.166374 29 C 9.230060 4.947539 10.940317 2.420662 8.932970 30 C 10.165360 5.206675 12.111588 2.792281 9.999240 31 C 11.424089 6.621081 13.388478 4.230741 11.113289 32 H 4.774790 4.233518 4.826067 5.696568 5.926731 33 H 3.249325 3.803004 6.104449 4.653475 3.886817 34 H 2.645640 4.415175 5.193468 5.933282 4.133565 35 H 6.317832 4.859050 5.719941 4.845698 6.504871 36 H 5.992176 5.799844 4.319986 6.366725 6.458014 37 H 6.879286 4.684979 5.937878 5.333977 7.534756 38 H 3.772076 5.613350 5.072851 5.600867 3.255331 39 H 4.693300 7.213744 3.374146 7.351671 4.260215 40 H 4.572992 8.508074 2.162196 9.974882 5.821334 41 H 5.656980 9.384787 2.140186 9.782840 5.324193 42 H 1.081181 6.834398 4.883693 8.236854 3.149606 43 H 7.532325 1.079745 9.785386 2.942397 8.471186 44 H 3.132567 8.540005 5.760998 8.749207 1.080316 45 H 9.138106 2.733507 11.313527 2.160888 9.675582 46 H 7.405599 4.024596 8.792397 2.144887 7.173942 47 H 10.932650 5.075903 13.164975 3.406416 11.105783 48 H 9.555024 5.889516 11.091888 3.405840 9.031037 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808261 6.144734 8.076389 7.523519 8.388891 33 H 5.760540 4.917487 6.853088 6.159316 7.024224 34 H 6.967836 6.392517 8.195938 7.711693 8.523435 35 H 6.165442 4.640009 7.103106 5.822121 6.956034 36 H 7.644284 6.331738 8.697802 7.564937 8.663201 37 H 6.465383 5.532846 7.557291 6.772881 7.691343 38 H 6.941307 5.232797 7.797625 6.318452 7.526722 39 H 8.742541 6.938323 9.626660 8.016567 9.304292 40 H 11.146379 10.215084 12.380329 11.546067 12.563442 41 H 11.163749 9.421692 12.094712 10.501225 11.793722 42 H 9.252978 8.554415 10.402823 9.785271 10.644408 43 H 2.922138 4.302869 4.253104 5.302100 5.281337 44 H 9.922104 8.409881 10.686330 9.294048 10.398779 45 H 1.084805 3.403079 2.134938 3.873626 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348097 3.339764 0.000000 34 H 9.900879 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242455 4.689392 0.000000 36 H 9.946365 2.508470 4.738244 4.531342 1.778360 37 H 9.003851 2.491295 4.902254 4.834513 1.775070 38 H 8.704713 4.038027 2.551192 3.500764 3.436630 39 H 10.460693 4.280407 4.511957 4.671556 3.440657 40 H 13.928096 4.518465 6.127564 4.698526 6.484035 41 H 12.944110 5.765789 6.580099 6.222924 5.499930 42 H 11.950345 4.682622 3.642106 2.538437 6.704343 43 H 6.624270 5.171126 4.619715 5.177148 5.921568 44 H 11.423829 6.866487 4.775615 5.185165 7.119677 45 H 4.588547 6.831630 5.976333 6.978648 6.622330 46 H 4.604824 5.577365 4.406130 5.887857 3.796914 47 H 2.671639 8.955063 7.753279 9.039982 8.118702 48 H 2.672689 8.057871 6.640646 8.249660 6.050684 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058461 4.609627 2.411441 0.000000 40 H 5.016276 6.225301 5.995521 4.955059 0.000000 41 H 4.446382 6.218227 4.747154 2.505785 4.295409 42 H 6.217111 6.996840 4.581954 5.353541 4.200169 43 H 6.845619 5.663560 6.590818 8.268687 9.346254 44 H 7.142189 8.295281 3.774003 4.624583 6.596628 45 H 7.947808 6.665725 7.467759 9.247818 11.186736 46 H 5.509371 4.938265 4.305983 5.913612 9.449614 47 H 9.680473 8.464432 8.834274 10.687378 13.290133 48 H 7.817141 7.195409 6.406401 7.993928 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137068 0.000000 43 H 10.426379 7.483059 0.000000 44 H 5.531127 4.165460 9.326996 0.000000 45 H 11.601975 9.282942 2.275949 10.376309 0.000000 46 H 8.397913 7.972771 4.767863 7.614287 4.292868 47 H 13.148666 11.233761 4.712731 11.635791 2.464321 48 H 10.445790 10.201585 6.321612 9.276770 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891418 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182523044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000003048 -0.000001623 2 9 0.000000044 -0.000002337 -0.000000941 3 9 0.000000176 0.000001186 -0.000001116 4 8 0.000000045 0.000001386 0.000000540 5 7 -0.000000042 -0.000000922 0.000002644 6 7 0.000000429 -0.000000183 -0.000001308 7 7 -0.000000156 0.000000431 0.000003012 8 7 -0.000000277 -0.000001525 0.000004209 9 7 0.000000117 0.000002734 0.000001176 10 6 -0.000000028 0.000000013 -0.000000364 11 6 0.000000053 -0.000000444 -0.000001800 12 6 -0.000000108 -0.000001471 0.000001063 13 6 0.000000172 0.000000391 -0.000000268 14 6 0.000000191 0.000001108 -0.000002756 15 6 -0.000000412 -0.000001059 -0.000001293 16 6 -0.000000022 -0.000000856 -0.000000922 17 6 0.000000009 0.000001790 -0.000000206 18 6 0.000000389 -0.000001141 -0.000000718 19 6 0.000000112 -0.000000609 -0.000000990 20 6 0.000000120 0.000002138 -0.000000443 21 6 -0.000000668 -0.000001715 0.000003029 22 6 -0.000000128 -0.000002446 -0.000001435 23 6 -0.000000069 0.000000896 -0.000001065 24 6 -0.000000096 -0.000000299 -0.000000550 25 6 -0.000000130 0.000000112 0.000004181 26 6 -0.000000295 -0.000001173 -0.000000595 27 6 0.000000053 0.000001195 0.000000406 28 6 0.000000221 -0.000000333 -0.000000071 29 6 -0.000000235 0.000002092 0.000000354 30 6 -0.000000135 0.000001226 0.000000556 31 6 0.000000096 0.000001859 0.000000825 32 1 0.000000100 -0.000001375 -0.000002220 33 1 -0.000000102 -0.000001318 0.000001403 34 1 -0.000000061 -0.000002438 0.000000599 35 1 0.000000162 0.000001901 -0.000002289 36 1 0.000000210 0.000001450 -0.000002994 37 1 0.000000273 0.000000623 -0.000003892 38 1 -0.000000086 0.000001448 0.000001515 39 1 0.000000006 0.000002747 0.000000059 40 1 0.000000026 -0.000001554 -0.000001442 41 1 0.000000080 0.000003286 -0.000000334 42 1 -0.000000096 -0.000003039 0.000002343 43 1 -0.000000050 -0.000003549 -0.000001190 44 1 -0.000000263 0.000000954 0.000005130 45 1 0.000000046 -0.000002300 -0.000001032 46 1 0.000000012 0.000001893 0.000000118 47 1 0.000000020 -0.000000964 -0.000000242 48 1 0.000000048 0.000003244 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005130 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000090 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= 4.77D-11 DEPred=-1.20D-11 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.50579237D-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: 0.22552 0.77448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 -0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 -0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89096 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 -0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 0.00000 2.11492 A38 2.17960 0.00000 -0.00000 0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 0.00000 -0.00000 2.09583 A45 2.00292 -0.00000 0.00000 0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 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2.10428 A73 2.07444 -0.00000 -0.00000 0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 -0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 -0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 0.00000 -0.00000 2.09015 A81 2.09841 -0.00000 0.00000 -0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00646 -0.00000 0.00000 -0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 -0.00000 0.00000 -3.13338 D3 -0.00672 0.00000 -0.00000 0.00000 -0.00000 -0.00672 D4 3.12557 0.00000 -0.00000 -0.00000 -0.00000 3.12557 D5 -2.88203 -0.00000 -0.00001 0.00000 -0.00000 -2.88203 D6 -0.80308 0.00000 -0.00001 0.00000 -0.00000 -0.80308 D7 1.32071 0.00000 -0.00001 0.00000 -0.00000 1.32071 D8 3.02904 -0.00000 -0.00001 -0.00000 -0.00001 3.02903 D9 0.01517 -0.00000 0.00000 0.00000 0.00000 0.01517 D10 -1.02210 -0.00000 -0.00000 -0.00000 -0.00000 -1.02210 D11 1.05277 -0.00000 -0.00000 -0.00000 -0.00000 1.05277 D12 3.12416 0.00000 -0.00000 -0.00000 -0.00000 3.12415 D13 1.96263 -0.00000 -0.00001 -0.00000 -0.00002 1.96262 D14 -2.24569 -0.00000 -0.00001 -0.00000 -0.00002 -2.24570 D15 -0.17430 -0.00000 -0.00001 -0.00000 -0.00002 -0.17432 D16 -0.02115 0.00000 -0.00000 -0.00000 -0.00000 -0.02116 D17 3.12576 -0.00000 -0.00000 0.00000 -0.00000 3.12576 D18 -3.01888 0.00000 0.00001 0.00000 0.00001 -3.01887 D19 0.12804 0.00000 0.00001 0.00000 0.00001 0.12805 D20 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D21 3.13555 0.00000 -0.00000 0.00000 0.00000 3.13555 D22 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D23 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D24 -0.00477 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0.00000 0.00000 -0.00000 0.00000 -2.94351 D43 1.25911 0.00000 0.00000 -0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 -0.00000 0.00000 -0.85066 D45 -0.83204 -0.00000 0.00000 -0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 -0.00000 0.00000 -2.91259 D47 1.26081 -0.00000 0.00000 -0.00000 0.00000 1.26082 D48 -3.03556 -0.00000 0.00000 -0.00000 0.00000 -3.03556 D49 0.10956 0.00000 0.00000 -0.00000 0.00000 0.10956 D50 1.19038 0.00000 0.00000 -0.00000 0.00000 1.19038 D51 -1.94769 0.00000 0.00000 -0.00000 0.00000 -1.94768 D52 -0.92829 -0.00000 0.00000 -0.00000 0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 0.00000 2.21683 D54 1.10989 0.00000 -0.00000 0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D59 1.03374 -0.00000 -0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 0.00000 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-0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00809 D85 0.00601 0.00000 0.00000 -0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95277 0.00000 0.00004 0.00000 0.00004 -2.95273 D90 0.18918 0.00000 0.00004 0.00000 0.00004 0.18922 D91 0.19859 0.00000 0.00004 0.00000 0.00004 0.19863 D92 -2.94265 0.00000 0.00004 0.00000 0.00004 -2.94260 D93 3.14054 -0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 -0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12280 -0.00000 -0.00000 0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.483242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571558 2.611220 2 9 0 -3.549526 -0.897129 1.751077 3 9 0 -6.947288 -0.978533 -1.464783 4 8 0 -0.786409 0.288443 -1.238359 5 7 0 -2.180530 2.002259 0.773488 6 7 0 1.563258 -1.046933 0.241369 7 7 0 -1.974245 2.736718 -0.338698 8 7 0 -3.798886 3.473446 0.762257 9 7 0 8.678229 0.816110 -1.719466 10 6 0 -1.504054 -0.188470 -0.127705 11 6 0 -0.870760 -1.550152 0.279586 12 6 0 -1.369839 0.828207 1.031402 13 6 0 -2.977506 -0.400397 -0.488770 14 6 0 -0.778383 -2.495459 -0.920790 15 6 0 0.492173 -1.365265 0.895447 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426571 -0.254423 -1.801821 18 6 0 2.659915 -0.941218 1.072562 19 6 0 -5.271455 -0.949383 0.170832 20 6 0 -4.760802 -0.446791 -2.148060 21 6 0 -3.278491 2.444668 1.407124 22 6 0 2.403263 -1.186801 2.393782 23 6 0 -5.659414 -0.790785 -1.151153 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968139 3.607883 -0.299681 26 6 0 5.148923 -0.668170 1.227454 27 6 0 4.018639 -0.123102 -0.836919 28 6 0 6.363548 -0.309361 0.665068 29 6 0 5.229487 0.236643 -1.409424 30 6 0 6.405825 0.145856 -0.657933 31 6 0 7.664675 0.517216 -1.246624 32 1 0 -1.528607 -1.982809 1.041208 33 1 0 -0.322149 1.130798 1.103934 34 1 0 -1.694228 0.405383 1.982315 35 1 0 -0.109017 -2.071957 -1.670123 36 1 0 -1.764318 -2.646630 -1.366321 37 1 0 -0.385588 -3.463916 -0.603899 38 1 0 -1.010271 1.228977 -1.350740 39 1 0 -2.700456 0.008096 -2.562256 40 1 0 -5.980414 -1.215612 0.944454 41 1 0 -5.107669 -0.334448 -3.168014 42 1 0 -3.645457 1.993836 2.318737 43 1 0 3.080925 -1.154931 3.233786 44 1 0 -3.090149 4.364760 -1.060821 45 1 0 5.128722 -1.036462 2.247628 46 1 0 3.098639 -0.057515 -1.406019 47 1 0 7.280453 -0.384518 1.238713 48 1 0 5.271317 0.588765 -2.434051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970445 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081194 4.857640 7 N 5.886843 4.478114 6.308907 2.866076 1.348681 8 N 7.036564 4.487969 5.890013 4.818893 2.187143 9 N 9.348776 12.825672 15.730302 9.491537 11.204214 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567239 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955744 4.168065 6.375922 2.801968 5.006602 15 C 1.746457 4.157714 7.814462 2.987080 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246557 9.936692 4.327767 5.673042 19 C 6.521848 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810723 3.370366 5.781541 4.225915 1.342661 22 C 1.716613 5.994387 10.117544 5.053988 5.814345 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625242 11.091285 5.126794 6.668641 25 C 7.005981 4.983849 6.182742 4.081636 2.085677 26 C 4.704224 8.717202 12.396079 6.497962 7.813972 27 C 4.970671 8.035792 11.017146 4.839319 6.748352 28 C 6.078994 9.989690 13.496755 7.423091 8.851926 29 C 6.288890 9.399216 12.237383 6.018550 7.924067 30 C 6.759238 10.295638 13.424637 7.217025 8.900600 31 C 8.193567 11.693796 14.689939 8.454184 10.159442 32 H 2.793054 2.401401 6.053979 3.302403 4.046906 33 H 3.272983 3.866167 7.412156 2.532081 2.078995 34 H 3.201764 2.278627 6.433688 3.348215 2.061011 35 H 4.394180 4.992187 6.928181 2.493345 5.182822 36 H 4.823988 3.995734 5.445679 3.096342 5.134607 37 H 3.898095 4.705827 7.069240 3.826668 5.915918 38 H 5.159400 4.537555 6.335162 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920995 40 H 6.937542 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773348 5.437259 42 H 5.662989 2.947731 5.835416 4.871905 2.129291 43 H 2.453564 6.799101 11.075772 6.086023 6.610887 44 H 7.964196 5.983751 6.602385 4.685627 3.126261 45 H 4.431681 8.693559 12.633898 6.992586 8.051837 46 H 4.896165 7.407449 10.088229 3.904023 6.071453 47 H 6.783164 10.854203 14.494494 8.465401 9.768487 48 H 7.114330 9.875750 12.356788 6.181903 8.235065 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032620 2.254814 0.000000 9 N 7.611742 10.911942 12.996107 0.000000 10 C 3.206490 2.970239 4.412246 10.354795 0.000000 11 C 2.485786 4.469587 5.834675 10.038855 1.555997 12 C 3.569784 2.425880 3.601389 10.417826 1.547634 13 C 4.644314 3.297050 4.152878 11.783491 1.531777 14 C 2.988665 5.398573 6.898109 10.051462 2.545149 15 C 1.294750 4.942933 6.468698 8.866098 2.533102 16 C 5.509379 4.078721 4.235914 12.894637 2.562437 17 C 5.449871 3.632754 4.539837 12.152326 2.550115 18 C 1.380113 6.082294 7.829537 6.863216 4.398398 19 C 6.835773 4.971776 4.698900 14.187456 3.855052 20 C 6.786993 4.601458 4.976292 13.505042 3.841220 21 C 6.082170 2.198692 1.321003 12.465590 3.526718 22 C 2.314747 6.482517 7.927574 7.765672 4.756226 23 C 7.360144 5.165639 5.030543 14.438598 4.321718 24 C 2.458449 6.848662 8.758811 5.388414 5.515471 25 C 6.518712 1.322225 1.354964 12.060170 4.072520 26 C 3.738023 8.048951 9.870800 4.831504 6.806517 27 C 2.836382 6.658937 8.752498 4.834542 5.568428 28 C 4.875071 8.933361 10.844083 3.508624 7.908366 29 C 4.220654 7.700037 9.833850 3.510803 6.867612 30 C 5.067736 8.777246 10.827092 2.596135 7.934677 31 C 6.472092 9.932739 12.007837 1.157675 9.263669 32 H 3.327948 4.937273 5.916308 10.937768 2.141638 33 H 3.006873 2.718380 4.206239 9.438083 2.157383 34 H 3.968794 3.301610 3.915500 11.020878 2.200229 35 H 2.738792 5.326830 7.091058 9.249814 2.805835 36 H 4.026966 5.484570 6.791586 11.007364 2.764862 37 H 3.217808 6.406404 7.851368 10.085430 3.493748 38 H 3.786506 2.055907 4.156774 9.704301 1.936180 39 H 5.210821 3.594018 4.926214 11.438429 2.719753 40 H 7.578244 5.772069 5.174894 15.036629 4.716180 41 H 7.525477 5.220674 5.626722 13.909460 4.717079 42 H 6.379063 3.225955 2.153002 13.021804 3.915756 43 H 3.357013 7.311793 8.652291 7.729781 5.766776 44 H 7.255089 2.101720 2.149503 12.309406 4.911039 45 H 4.091176 8.448557 10.111765 5.636387 7.096127 46 H 2.459721 5.889063 8.046425 5.656262 4.778705 47 H 5.841216 9.893421 11.741493 3.485127 8.892305 48 H 4.856242 7.842345 10.040237 3.488462 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401303 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823868 20 C 4.716280 4.820085 2.436296 4.643586 6.140054 21 C 4.798656 2.529242 3.432113 6.006212 5.384729 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175273 6.508503 24 C 4.935917 5.541441 7.011361 5.306234 3.583362 25 C 5.598204 3.471736 4.012749 6.513954 6.175297 26 C 6.157348 6.691176 8.309993 6.564060 4.720328 27 C 5.214334 5.781981 7.010288 5.352245 4.120682 28 C 7.350059 7.825186 9.412487 7.635518 5.970013 29 C 6.577112 7.061067 8.283004 6.617978 5.506422 30 C 7.530211 7.986263 9.400740 7.658882 6.298234 31 C 8.913864 9.322476 10.708519 8.970373 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178205 2.633803 34 H 2.720571 1.090066 2.898680 4.204958 3.016094 35 H 2.157289 4.159190 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721826 3.918864 2.131424 3.557606 4.902520 40 H 5.163578 5.044023 3.425809 5.672590 6.474502 41 H 5.596006 5.740927 3.423491 5.335045 6.995179 42 H 4.941350 2.862580 3.749748 6.234455 5.516276 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458217 4.454669 4.800693 7.240613 7.035141 45 H 6.334892 6.869315 8.579242 6.860133 4.840878 46 H 4.563481 5.166509 6.154547 4.605465 3.714919 47 H 8.289807 8.737347 10.402412 8.606065 6.867346 48 H 7.047262 7.494775 8.532622 6.957101 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394963 4.195754 6.844035 4.125519 4.816338 22 C 6.639136 7.242885 1.368139 7.993696 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899005 7.743036 1.474997 9.247841 9.114462 25 C 4.527838 4.169412 7.365620 5.127897 4.803179 26 C 9.115115 9.104218 2.508727 10.477587 10.471187 27 C 8.082059 7.508623 2.482249 9.381053 8.882704 28 C 10.308609 10.096286 3.779179 11.663070 11.475353 29 C 9.404230 8.678851 3.761690 10.685207 10.040843 30 C 10.438481 9.906801 4.267105 11.757775 11.281191 31 C 11.791815 11.131909 5.705548 13.095937 12.495374 32 H 2.764047 3.830457 4.316203 3.979251 4.793524 33 H 4.121999 4.472101 3.631382 5.449172 5.724150 34 H 2.942716 4.213792 4.647531 4.232425 5.214410 35 H 4.574237 3.785094 4.058063 5.594646 4.950625 36 H 3.412976 2.945403 5.332017 4.188496 3.798595 37 H 4.592678 4.580768 4.295301 5.549305 5.534435 38 H 3.968443 2.870968 4.904325 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325088 4.699104 7.065778 3.989976 5.210847 43 H 7.553115 8.277425 2.212197 8.898663 9.537212 44 H 5.402692 4.690321 8.109745 5.874963 5.208089 45 H 9.241009 9.497508 2.735848 10.605864 10.838472 46 H 7.309107 6.540168 2.667728 8.563899 7.903984 47 H 11.246883 11.131133 4.656919 12.609910 12.508634 48 H 9.742282 8.761503 4.632127 10.968198 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814939 0.000000 23 C 4.762534 8.816471 0.000000 24 C 7.899862 2.538231 9.763688 0.000000 25 C 2.088677 7.687373 5.226495 8.133913 0.000000 26 C 8.985730 3.027862 11.067654 1.400670 9.300724 27 C 8.054643 3.765412 9.706145 1.400365 7.938762 28 C 10.055060 4.409332 12.168896 2.421337 10.166412 29 C 9.230059 4.947536 10.940314 2.420661 8.932965 30 C 10.165381 5.206673 12.111588 2.792280 9.999259 31 C 11.424112 6.621079 13.388478 4.230740 11.113310 32 H 4.774782 4.233519 4.826069 5.696568 5.926726 33 H 3.249329 3.803004 6.104449 4.653488 3.886818 34 H 2.645641 4.415177 5.193471 5.933291 4.133565 35 H 6.317825 4.859051 5.719934 4.845696 6.504866 36 H 5.992164 5.799845 4.319981 6.366723 6.458006 37 H 6.879278 4.684980 5.937875 5.333971 7.534750 38 H 3.772074 5.613345 5.072850 5.600870 3.255329 39 H 4.693292 7.213739 3.374146 7.351667 4.260208 40 H 4.572976 8.508080 2.162195 9.974886 5.821322 41 H 5.656967 9.384785 2.140186 9.782835 5.324181 42 H 1.081181 6.834406 4.883674 8.236871 3.149607 43 H 7.532329 1.079745 9.785388 2.942395 8.471185 44 H 3.132568 8.540005 5.760983 8.749220 1.080316 45 H 9.138159 2.733513 11.313530 2.160887 9.675634 46 H 7.405571 4.024590 8.792391 2.144887 7.173906 47 H 10.932701 5.075906 13.164979 3.406416 11.105835 48 H 9.555010 5.889511 11.091883 3.405840 9.031016 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144738 8.076386 7.523522 8.388892 33 H 5.760570 4.917480 6.853116 6.159313 7.024237 34 H 6.967858 6.392512 8.195959 7.711691 8.523445 35 H 6.165428 4.640022 7.103095 5.822132 6.956033 36 H 7.644271 6.331749 8.697791 7.564947 8.663199 37 H 6.465359 5.532860 7.557270 6.772892 7.691337 38 H 6.941320 5.232787 7.797639 6.318445 7.526727 39 H 8.742539 6.938316 9.626659 8.016560 9.304288 40 H 11.146387 10.215084 12.380337 11.546067 12.563446 41 H 11.163745 9.421686 12.094708 10.501218 11.793717 42 H 9.253016 8.554412 10.402861 9.785272 10.644429 43 H 2.922143 4.302861 4.253106 5.302093 5.281333 44 H 9.922142 8.409869 10.686370 9.294042 10.398798 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348111 3.339764 0.000000 34 H 9.900889 2.572270 1.783362 0.000000 35 H 8.204477 3.061781 4.242459 4.689393 0.000000 36 H 9.946364 2.508469 4.738246 4.531342 1.778360 37 H 9.003845 2.491295 4.902256 4.834513 1.775070 38 H 8.704719 4.038027 2.551191 3.500765 3.436631 39 H 10.460689 4.280407 4.511957 4.671558 3.440650 40 H 13.928100 4.518467 6.127565 4.698529 6.484031 41 H 12.944105 5.765790 6.580099 6.222927 5.499922 42 H 11.950368 4.682611 3.642110 2.538437 6.704334 43 H 6.624266 5.171128 4.619712 5.177147 5.921570 44 H 11.423851 6.866482 4.775616 5.185165 7.119672 45 H 4.588547 6.831621 5.976374 6.978679 6.622306 46 H 4.604824 5.577372 4.406102 5.887839 3.796944 47 H 2.671638 8.955058 7.753315 9.040010 8.118685 48 H 2.672689 8.057877 6.640632 8.249650 6.050704 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058461 4.609624 2.411441 0.000000 40 H 5.016270 6.225299 5.995520 4.955059 0.000000 41 H 4.446379 6.218223 4.747153 2.505785 4.295408 42 H 6.217095 6.996829 4.581951 5.353530 4.200147 43 H 6.845621 5.663564 6.590811 8.268682 9.346261 44 H 7.142181 8.295276 3.774001 4.624575 6.596614 45 H 7.947784 6.665685 7.467778 9.247817 11.186745 46 H 5.509395 4.938299 4.305956 5.913602 9.449610 47 H 9.680456 8.464401 8.834293 10.687378 13.290143 48 H 7.817160 7.195432 6.406386 7.993921 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137053 0.000000 43 H 10.426376 7.483066 0.000000 44 H 5.531113 4.165461 9.326993 0.000000 45 H 11.601970 9.282995 2.275964 10.376362 0.000000 46 H 8.397905 7.972746 4.767853 7.614249 4.292868 47 H 13.148662 11.233812 4.712736 11.635845 2.464322 48 H 10.445783 10.201573 6.321603 9.276747 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891426 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185799415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2253 2118. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000003013 -0.000001686 2 9 0.000000032 -0.000002330 -0.000001001 3 9 0.000000114 0.000001175 -0.000001147 4 8 -0.000000015 0.000001344 0.000000417 5 7 -0.000000193 -0.000001112 0.000002303 6 7 -0.000000127 -0.000000189 -0.000000964 7 7 -0.000000207 0.000000160 0.000003305 8 7 -0.000000251 -0.000001126 0.000004075 9 7 -0.000000115 0.000002566 0.000001269 10 6 0.000000033 0.000000027 -0.000000076 11 6 0.000000124 -0.000000406 -0.000001651 12 6 -0.000000088 -0.000001277 0.000001062 13 6 0.000000058 0.000000334 -0.000000410 14 6 0.000000196 0.000000977 -0.000002811 15 6 0.000000327 -0.000000998 -0.000001601 16 6 -0.000000014 -0.000000843 -0.000000745 17 6 0.000000026 0.000001820 -0.000000311 18 6 -0.000000125 -0.000001087 -0.000001047 19 6 0.000000060 -0.000000611 -0.000001122 20 6 0.000000037 0.000002129 -0.000000486 21 6 -0.000000151 -0.000001915 0.000002906 22 6 0.000000070 -0.000002673 -0.000001103 23 6 0.000000078 0.000000913 -0.000000885 24 6 0.000000105 -0.000000299 -0.000000407 25 6 -0.000000303 0.000000094 0.000004326 26 6 0.000000127 -0.000001054 -0.000000531 27 6 -0.000000015 0.000001277 -0.000000065 28 6 -0.000000085 -0.000000344 -0.000000047 29 6 0.000000020 0.000001983 0.000000497 30 6 -0.000000028 0.000001201 0.000000392 31 6 0.000000104 0.000002088 0.000000833 32 1 0.000000098 -0.000001344 -0.000002205 33 1 -0.000000116 -0.000001341 0.000001442 34 1 -0.000000090 -0.000002466 0.000000567 35 1 0.000000175 0.000001919 -0.000002284 36 1 0.000000202 0.000001439 -0.000002995 37 1 0.000000254 0.000000669 -0.000003925 38 1 -0.000000083 0.000001503 0.000001535 39 1 0.000000061 0.000002775 0.000000079 40 1 0.000000072 -0.000001558 -0.000001407 41 1 0.000000083 0.000003298 -0.000000364 42 1 -0.000000221 -0.000002985 0.000002402 43 1 0.000000042 -0.000003565 -0.000001134 44 1 -0.000000308 0.000000993 0.000005148 45 1 0.000000017 -0.000002246 -0.000000983 46 1 0.000000019 0.000001821 0.000000115 47 1 0.000000004 -0.000000917 -0.000000171 48 1 -0.000000010 0.000003192 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001474 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 0.000000034 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= -2.55D-11 DEPred=-5.48D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.89772753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75104 0.24896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 -0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 -0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 -0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 -0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 0.00000 2.07466 A40 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 -0.00000 0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 -0.00000 2.00292 A46 2.07409 0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 -0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 0.00000 -0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 -0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 0.00000 0.00000 2.10428 A73 2.07444 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 0.000006 0.000004 NO Predicted change in Energy=-4.952850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571564 2.611218 2 9 0 -3.549525 -0.897129 1.751076 3 9 0 -6.947289 -0.978530 -1.464782 4 8 0 -0.786409 0.288442 -1.238360 5 7 0 -2.180528 2.002258 0.773488 6 7 0 1.563257 -1.046933 0.241368 7 7 0 -1.974245 2.736716 -0.338699 8 7 0 -3.798880 3.473449 0.762263 9 7 0 8.678228 0.816113 -1.719465 10 6 0 -1.504054 -0.188471 -0.127706 11 6 0 -0.870761 -1.550154 0.279583 12 6 0 -1.369838 0.828205 1.031401 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778383 -2.495460 -0.920793 15 6 0 0.492172 -1.365267 0.895445 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426572 -0.254423 -1.801822 18 6 0 2.659914 -0.941220 1.072561 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760803 -0.446790 -2.148060 21 6 0 -3.278486 2.444670 1.407128 22 6 0 2.403262 -1.186805 2.393781 23 6 0 -5.659415 -0.790783 -1.151152 24 6 0 3.963371 -0.574835 0.487432 25 6 0 -2.968137 3.607884 -0.299678 26 6 0 5.148921 -0.668159 1.227458 27 6 0 4.018639 -0.123111 -0.836922 28 6 0 6.363545 -0.309349 0.665073 29 6 0 5.229487 0.236635 -1.409426 30 6 0 6.405824 0.145858 -0.657932 31 6 0 7.664674 0.517219 -1.246623 32 1 0 -1.528608 -1.982811 1.041206 33 1 0 -0.322147 1.130795 1.103933 34 1 0 -1.694227 0.405381 1.982314 35 1 0 -0.109017 -2.071957 -1.670126 36 1 0 -1.764319 -2.646630 -1.366324 37 1 0 -0.385589 -3.463917 -0.603903 38 1 0 -1.010272 1.228976 -1.350741 39 1 0 -2.700456 0.008096 -2.562257 40 1 0 -5.980415 -1.215611 0.944455 41 1 0 -5.107671 -0.334447 -3.168014 42 1 0 -3.645450 1.993840 2.318743 43 1 0 3.080924 -1.154937 3.233785 44 1 0 -3.090147 4.364762 -1.060818 45 1 0 5.128719 -1.036443 2.247635 46 1 0 3.098641 -0.057532 -1.406025 47 1 0 7.280449 -0.384498 1.238720 48 1 0 5.271319 0.588749 -2.434056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541212 4.239943 6.293880 0.000000 5 N 4.970446 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333123 8.680151 3.081194 4.857638 7 N 5.886844 4.478113 6.308905 2.866076 1.348681 8 N 7.036564 4.487971 5.890019 4.818895 2.187143 9 N 9.348777 12.825670 15.730302 9.491537 11.204211 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567240 2.871541 6.372062 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168066 6.375923 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246556 9.936691 4.327767 5.673040 19 C 6.521848 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142936 4.603379 21 C 5.810723 3.370369 5.781547 4.225917 1.342661 22 C 1.716613 5.994385 10.117543 5.053989 5.814344 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625240 11.091285 5.126794 6.668638 25 C 7.005982 4.983849 6.182744 4.081637 2.085677 26 C 4.704224 8.717200 12.396079 6.497960 7.813964 27 C 4.970672 8.035792 11.017147 4.839320 6.748354 28 C 6.078994 9.989687 13.496754 7.423090 8.851919 29 C 6.288890 9.399216 12.237384 6.018551 7.924069 30 C 6.759238 10.295636 13.424637 7.217025 8.900597 31 C 8.193567 11.693795 14.689939 8.454183 10.159438 32 H 2.793054 2.401402 6.053979 3.302403 4.046906 33 H 3.272984 3.866166 7.412156 2.532081 2.078995 34 H 3.201764 2.278626 6.433688 3.348215 2.061011 35 H 4.394180 4.992188 6.928182 2.493344 5.182821 36 H 4.823988 3.995735 5.445680 3.096341 5.134607 37 H 3.898095 4.705828 7.069240 3.826668 5.915917 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488340 4.495939 2.344114 3.920995 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662988 2.947736 5.835425 4.871907 2.129291 43 H 2.453564 6.799099 11.075771 6.086025 6.610887 44 H 7.964197 5.983750 6.602386 4.685628 3.126261 45 H 4.431681 8.693555 12.633897 6.992584 8.051826 46 H 4.896166 7.407450 10.088230 3.904026 6.071461 47 H 6.783164 10.854199 14.494493 8.465399 9.768477 48 H 7.114330 9.875751 12.356788 6.181904 8.235069 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911939 12.996101 0.000000 10 C 3.206489 2.970238 4.412248 10.354794 0.000000 11 C 2.485786 4.469586 5.834677 10.038855 1.555997 12 C 3.569782 2.425880 3.601389 10.417823 1.547634 13 C 4.644313 3.297049 4.152882 11.783491 1.531777 14 C 2.988666 5.398572 6.898112 10.051462 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509379 4.078719 4.235918 12.894636 2.562437 17 C 5.449871 3.632752 4.539843 12.152326 2.550115 18 C 1.380113 6.082293 7.829534 6.863216 4.398397 19 C 6.835773 4.971774 4.698905 14.187455 3.855052 20 C 6.786993 4.601456 4.976298 13.505043 3.841220 21 C 6.082168 2.198692 1.321003 12.465584 3.526720 22 C 2.314747 6.482517 7.927571 7.765673 4.756226 23 C 7.360144 5.165637 5.030549 14.438598 4.321718 24 C 2.458449 6.848660 8.758806 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060166 4.072521 26 C 3.738024 8.048944 9.870789 4.831504 6.806515 27 C 2.836381 6.658941 8.752500 4.834542 5.568429 28 C 4.875071 8.933354 10.844072 3.508624 7.908364 29 C 4.220653 7.700040 9.833851 3.510803 6.867612 30 C 5.067736 8.777244 10.827086 2.596135 7.934676 31 C 6.472092 9.932736 12.007831 1.157675 9.263668 32 H 3.327948 4.937272 5.916310 10.937768 2.141638 33 H 3.006870 2.718381 4.206238 9.438080 2.157383 34 H 3.968792 3.301610 3.915499 11.020875 2.200229 35 H 2.738793 5.326829 7.091060 9.249815 2.805835 36 H 4.026967 5.484569 6.791590 11.007365 2.764862 37 H 3.217809 6.406403 7.851370 10.085431 3.493748 38 H 3.786506 2.055907 4.156776 9.704300 1.936180 39 H 5.210821 3.594017 4.926220 11.438429 2.719753 40 H 7.578243 5.772067 5.174898 15.036628 4.716180 41 H 7.525477 5.220672 5.626729 13.909461 4.717079 42 H 6.379061 3.225955 2.153002 13.021798 3.915759 43 H 3.357013 7.311794 8.652288 7.729783 5.766776 44 H 7.255088 2.101720 2.149503 12.309402 4.911040 45 H 4.091178 8.448547 10.111750 5.636387 7.096124 46 H 2.459720 5.889073 8.046434 5.656262 4.778707 47 H 5.841217 9.893412 11.741478 3.485127 8.892302 48 H 4.856240 7.842352 10.040242 3.488462 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401301 5.874585 4.267436 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716279 4.820086 2.436296 4.643587 6.140054 21 C 4.798658 2.529242 3.432117 6.006214 5.384729 22 C 3.914215 4.489167 6.154690 4.777221 2.434979 23 C 5.055181 5.077906 2.789944 5.175274 6.508503 24 C 4.935917 5.541439 7.011361 5.306235 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157349 6.691170 8.309991 6.564064 4.720328 27 C 5.214333 5.781982 7.010289 5.352242 4.120682 28 C 7.350060 7.825180 9.412486 7.635521 5.970013 29 C 6.577111 7.061068 8.283004 6.617976 5.506421 30 C 7.530211 7.986260 9.400739 7.658883 6.298234 31 C 8.913864 9.322473 10.708518 8.970374 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557606 4.902520 40 H 5.163578 5.044022 3.425809 5.672591 6.474502 41 H 5.596006 5.740927 3.423491 5.335045 6.995179 42 H 4.941352 2.862580 3.749754 6.234458 5.516275 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458218 4.454669 4.800694 7.240614 7.035141 45 H 6.334894 6.869307 8.579240 6.860140 4.840879 46 H 4.563479 5.166515 6.154549 4.605459 3.714917 47 H 8.289808 8.737339 10.402410 8.606070 6.867347 48 H 7.047261 7.494778 8.532623 6.957097 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982468 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195759 6.844032 4.125524 4.816344 22 C 6.639135 7.242885 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899004 7.743036 1.474997 9.247840 9.114462 25 C 4.527838 4.169414 7.365618 5.127898 4.803181 26 C 9.115113 9.104218 2.508727 10.477585 10.471186 27 C 8.082060 7.508624 2.482249 9.381053 8.882705 28 C 10.308607 10.096285 3.779179 11.663068 11.475353 29 C 9.404230 8.678851 3.761690 10.685207 10.040843 30 C 10.438481 9.906801 4.267105 11.757775 11.281191 31 C 11.791814 11.131909 5.705548 13.095936 12.495374 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121998 4.472101 3.631379 5.449172 5.724150 34 H 2.942715 4.213792 4.647528 4.232424 5.214410 35 H 4.574238 3.785095 4.058063 5.594647 4.950626 36 H 3.412978 2.945403 5.332018 4.188498 3.798595 37 H 4.592679 4.580768 4.295302 5.549306 5.534435 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325095 4.699111 7.065773 3.989983 5.210855 43 H 7.553114 8.277425 2.212197 8.898662 9.537212 44 H 5.402692 4.690323 8.109743 5.874963 5.208091 45 H 9.241007 9.497508 2.735848 10.605863 10.838471 46 H 7.309108 6.540169 2.667728 8.563900 7.903985 47 H 11.246881 11.131132 4.656919 12.609909 12.508633 48 H 9.742283 8.761504 4.632127 10.968199 10.089479 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762540 8.816470 0.000000 24 C 7.899857 2.538231 9.763688 0.000000 25 C 2.088677 7.687372 5.226496 8.133910 0.000000 26 C 8.985720 3.027862 11.067653 1.400670 9.300715 27 C 8.054644 3.765413 9.706145 1.400365 7.938765 28 C 10.055050 4.409332 12.168896 2.421337 10.166403 29 C 9.230059 4.947536 10.940314 2.420662 8.932967 30 C 10.165375 5.206673 12.111588 2.792281 9.999255 31 C 11.424106 6.621079 13.388477 4.230741 11.113306 32 H 4.774784 4.233519 4.826068 5.696569 5.926726 33 H 3.249328 3.803003 6.104449 4.653484 3.886818 34 H 2.645641 4.415175 5.193471 5.933288 4.133565 35 H 6.317827 4.859051 5.719935 4.845697 6.504867 36 H 5.992168 5.799845 4.319982 6.366724 6.458007 37 H 6.879280 4.684980 5.937875 5.333972 7.534751 38 H 3.772075 5.613346 5.072849 5.600870 3.255330 39 H 4.693296 7.213740 3.374146 7.351667 4.260211 40 H 4.572980 8.508079 2.162195 9.974886 5.821322 41 H 5.656972 9.384785 2.140186 9.782836 5.324184 42 H 1.081181 6.834402 4.883682 8.236865 3.149607 43 H 7.532326 1.079745 9.785388 2.942395 8.471185 44 H 3.132568 8.540005 5.760984 8.749218 1.080316 45 H 9.138145 2.733511 11.313529 2.160887 9.675621 46 H 7.405578 4.024591 8.792392 2.144887 7.173916 47 H 10.932687 5.075906 13.164978 3.406416 11.105823 48 H 9.555014 5.889512 11.091884 3.405840 9.031023 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808258 6.144737 8.076387 7.523522 8.388892 33 H 5.760562 4.917481 6.853108 6.159313 7.024234 34 H 6.967852 6.392513 8.195953 7.711691 8.523442 35 H 6.165432 4.640019 7.103098 5.822129 6.956033 36 H 7.644274 6.331746 8.697794 7.564945 8.663200 37 H 6.465365 5.532857 7.557275 6.772889 7.691338 38 H 6.941317 5.232790 7.797636 6.318447 7.526726 39 H 8.742538 6.938317 9.626658 8.016561 9.304288 40 H 11.146385 10.215084 12.380335 11.546067 12.563445 41 H 11.163745 9.421687 12.094709 10.501219 11.793717 42 H 9.253005 8.554412 10.402850 9.785271 10.644423 43 H 2.922142 4.302863 4.253105 5.302095 5.281334 44 H 9.922133 8.409873 10.686361 9.294045 10.398794 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348107 3.339764 0.000000 34 H 9.900886 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242458 4.689393 0.000000 36 H 9.946364 2.508469 4.738245 4.531342 1.778360 37 H 9.003847 2.491295 4.902255 4.834513 1.775070 38 H 8.704718 4.038027 2.551192 3.500765 3.436630 39 H 10.460690 4.280407 4.511957 4.671558 3.440650 40 H 13.928100 4.518467 6.127564 4.698529 6.484032 41 H 12.944105 5.765790 6.580099 6.222927 5.499922 42 H 11.950362 4.682614 3.642108 2.538436 6.704337 43 H 6.624268 5.171127 4.619712 5.177146 5.921570 44 H 11.423847 6.866483 4.775616 5.185165 7.119673 45 H 4.588547 6.831624 5.976363 6.978670 6.622313 46 H 4.604824 5.577370 4.406109 5.887844 3.796936 47 H 2.671638 8.955060 7.753306 9.040002 8.118690 48 H 2.672689 8.057876 6.640636 8.249653 6.050699 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058460 4.609624 2.411440 0.000000 40 H 5.016272 6.225300 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217100 6.996832 4.581953 5.353536 4.200154 43 H 6.845621 5.663563 6.590812 8.268682 9.346260 44 H 7.142182 8.295276 3.774001 4.624577 6.596614 45 H 7.947790 6.665695 7.467774 9.247816 11.186743 46 H 5.509390 4.938290 4.305963 5.913603 9.449611 47 H 9.680461 8.464409 8.834289 10.687377 13.290141 48 H 7.817155 7.195426 6.406391 7.993922 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137060 0.000000 43 H 10.426376 7.483061 0.000000 44 H 5.531115 4.165461 9.326994 0.000000 45 H 11.601971 9.282980 2.275961 10.376350 0.000000 46 H 8.397906 7.972752 4.767856 7.614259 4.292868 47 H 13.148662 11.233798 4.712735 11.635833 2.464322 48 H 10.445784 10.201576 6.321606 9.276754 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185451351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2309 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000056 -0.000003002 -0.000001702 2 9 0.000000019 -0.000002317 -0.000000999 3 9 0.000000085 0.000001175 -0.000001150 4 8 -0.000000000 0.000001364 0.000000447 5 7 -0.000000136 -0.000001079 0.000002428 6 7 0.000000059 -0.000000215 -0.000001075 7 7 -0.000000205 0.000000255 0.000003328 8 7 -0.000000309 -0.000001195 0.000004075 9 7 -0.000000021 0.000002635 0.000001242 10 6 -0.000000005 0.000000020 -0.000000128 11 6 0.000000107 -0.000000422 -0.000001693 12 6 -0.000000088 -0.000001309 0.000001069 13 6 0.000000022 0.000000323 -0.000000409 14 6 0.000000190 0.000000988 -0.000002796 15 6 0.000000058 -0.000001016 -0.000001456 16 6 0.000000044 -0.000000857 -0.000000833 17 6 0.000000052 0.000001831 -0.000000225 18 6 0.000000045 -0.000001068 -0.000000909 19 6 0.000000071 -0.000000606 -0.000001072 20 6 0.000000069 0.000002131 -0.000000489 21 6 -0.000000211 -0.000001917 0.000002888 22 6 0.000000030 -0.000002635 -0.000001202 23 6 0.000000068 0.000000901 -0.000000912 24 6 0.000000032 -0.000000296 -0.000000468 25 6 -0.000000267 0.000000118 0.000004253 26 6 0.000000053 -0.000001088 -0.000000555 27 6 0.000000042 0.000001282 0.000000029 28 6 0.000000026 -0.000000308 -0.000000237 29 6 0.000000100 0.000002021 0.000000559 30 6 0.000000044 0.000001233 0.000000394 31 6 -0.000000202 0.000001923 0.000000949 32 1 0.000000123 -0.000001340 -0.000002220 33 1 -0.000000113 -0.000001333 0.000001438 34 1 -0.000000072 -0.000002455 0.000000556 35 1 0.000000176 0.000001916 -0.000002295 36 1 0.000000216 0.000001442 -0.000002993 37 1 0.000000257 0.000000653 -0.000003921 38 1 -0.000000073 0.000001474 0.000001539 39 1 0.000000036 0.000002766 0.000000086 40 1 0.000000059 -0.000001562 -0.000001408 41 1 0.000000076 0.000003295 -0.000000367 42 1 -0.000000200 -0.000002994 0.000002370 43 1 0.000000017 -0.000003561 -0.000001167 44 1 -0.000000311 0.000000990 0.000005148 45 1 0.000000020 -0.000002288 -0.000000987 46 1 0.000000009 0.000001865 0.000000124 47 1 -0.000000027 -0.000000953 -0.000000194 48 1 -0.000000021 0.000003215 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001476 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 0.000000037 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= -6.23D-11 DEPred=-4.95D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.64600777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46369 0.53631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.631267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744516 -1.571563 2.611220 2 9 0 -3.549526 -0.897129 1.751077 3 9 0 -6.947288 -0.978531 -1.464783 4 8 0 -0.786409 0.288441 -1.238359 5 7 0 -2.180528 2.002259 0.773487 6 7 0 1.563257 -1.046933 0.241369 7 7 0 -1.974242 2.736717 -0.338699 8 7 0 -3.798882 3.473449 0.762257 9 7 0 8.678227 0.816115 -1.719466 10 6 0 -1.504054 -0.188471 -0.127705 11 6 0 -0.870761 -1.550154 0.279586 12 6 0 -1.369838 0.828205 1.031402 13 6 0 -2.977506 -0.400397 -0.488770 14 6 0 -0.778384 -2.495460 -0.920790 15 6 0 0.492172 -1.365267 0.895446 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426571 -0.254423 -1.801821 18 6 0 2.659914 -0.941220 1.072561 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760802 -0.446790 -2.148060 21 6 0 -3.278488 2.444670 1.407124 22 6 0 2.403263 -1.186805 2.393782 23 6 0 -5.659414 -0.790784 -1.151153 24 6 0 3.963371 -0.574835 0.487431 25 6 0 -2.968135 3.607884 -0.299681 26 6 0 5.148922 -0.668165 1.227455 27 6 0 4.018638 -0.123105 -0.836920 28 6 0 6.363546 -0.309355 0.665070 29 6 0 5.229485 0.236641 -1.409425 30 6 0 6.405823 0.145859 -0.657932 31 6 0 7.664673 0.517220 -1.246623 32 1 0 -1.528608 -1.982810 1.041209 33 1 0 -0.322148 1.130796 1.103934 34 1 0 -1.694228 0.405382 1.982314 35 1 0 -0.109018 -2.071959 -1.670124 36 1 0 -1.764319 -2.646631 -1.366321 37 1 0 -0.385590 -3.463917 -0.603900 38 1 0 -1.010270 1.228976 -1.350740 39 1 0 -2.700455 0.008096 -2.562256 40 1 0 -5.980415 -1.215611 0.944454 41 1 0 -5.107669 -0.334447 -3.168014 42 1 0 -3.645455 1.993839 2.318738 43 1 0 3.080925 -1.154936 3.233785 44 1 0 -3.090144 4.364762 -1.060821 45 1 0 5.128721 -1.036454 2.247631 46 1 0 3.098638 -0.057522 -1.406021 47 1 0 7.280451 -0.384509 1.238715 48 1 0 5.271316 0.588760 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430971 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970447 3.352057 6.051195 2.988020 0.000000 6 N 2.561594 5.333124 8.680151 3.081193 4.857638 7 N 5.886844 4.478115 6.308907 2.866076 1.348681 8 N 7.036566 4.487972 5.890016 4.818893 2.187143 9 N 9.348776 12.825671 15.730300 9.491535 11.204210 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567241 2.871542 6.372062 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168065 6.375922 2.801968 5.006602 15 C 1.746457 4.157714 7.814462 2.987080 4.300980 16 C 5.213300 1.352832 3.584427 3.724949 3.277726 17 C 6.213514 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246557 9.936691 4.327766 5.673040 19 C 6.521849 2.337722 2.341901 4.861448 4.316157 20 C 7.363721 4.107707 2.351667 4.142936 4.603378 21 C 5.810725 3.370369 5.781544 4.225915 1.342661 22 C 1.716613 5.994387 10.117544 5.053988 5.814346 23 C 7.468292 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625241 11.091285 5.126793 6.668638 25 C 7.005983 4.983851 6.182744 4.081636 2.085677 26 C 4.704224 8.717201 12.396079 6.497960 7.813967 27 C 4.970671 8.035792 11.017145 4.839318 6.748351 28 C 6.078994 9.989689 13.496754 7.423089 8.851921 29 C 6.288890 9.399215 12.237382 6.018549 7.924065 30 C 6.759238 10.295637 13.424636 7.217023 8.900596 31 C 8.193567 11.693795 14.689938 8.454182 10.159437 32 H 2.793054 2.401401 6.053980 3.302403 4.046906 33 H 3.272984 3.866167 7.412156 2.532082 2.078995 34 H 3.201766 2.278626 6.433688 3.348215 2.061011 35 H 4.394180 4.992187 6.928180 2.493344 5.182821 36 H 4.823987 3.995734 5.445679 3.096342 5.134607 37 H 3.898094 4.705827 7.069240 3.826668 5.915918 38 H 5.159401 4.537556 6.335162 0.973319 2.545547 39 H 6.413112 4.488340 4.495939 2.344114 3.920994 40 H 6.937543 2.580948 2.606813 5.831342 4.982274 41 H 8.317336 5.190557 2.588443 4.773348 5.437259 42 H 5.662992 2.947734 5.835419 4.871905 2.129291 43 H 2.453564 6.799101 11.075772 6.086024 6.610888 44 H 7.964198 5.983753 6.602388 4.685627 3.126261 45 H 4.431681 8.693558 12.633897 6.992584 8.051832 46 H 4.896166 7.407449 10.088228 3.904023 6.071454 47 H 6.783164 10.854202 14.494493 8.465399 9.768481 48 H 7.114330 9.875750 12.356786 6.181902 8.235064 6 7 8 9 10 6 N 0.000000 7 N 5.212139 0.000000 8 N 7.032617 2.254814 0.000000 9 N 7.611742 10.911936 12.996100 0.000000 10 C 3.206489 2.970239 4.412247 10.354793 0.000000 11 C 2.485786 4.469587 5.834676 10.038855 1.555997 12 C 3.569782 2.425880 3.601389 10.417823 1.547634 13 C 4.644313 3.297051 4.152880 11.783490 1.531777 14 C 2.988666 5.398573 6.898111 10.051463 2.545149 15 C 1.294749 4.942933 6.468698 8.866098 2.533102 16 C 5.509379 4.078722 4.235917 12.894636 2.562437 17 C 5.449870 3.632754 4.539839 12.152324 2.550115 18 C 1.380113 6.082292 7.829535 6.863216 4.398397 19 C 6.835773 4.971777 4.698903 14.187455 3.855052 20 C 6.786992 4.601458 4.976295 13.505041 3.841220 21 C 6.082168 2.198692 1.321003 12.465584 3.526719 22 C 2.314747 6.482516 7.927574 7.765673 4.756226 23 C 7.360144 5.165640 5.030547 14.438597 4.321718 24 C 2.458449 6.848659 8.758807 5.388414 5.515470 25 C 6.518710 1.322225 1.354964 12.060162 4.072520 26 C 3.738024 8.048946 9.870793 4.831504 6.806515 27 C 2.836382 6.658935 8.752495 4.834542 5.568427 28 C 4.875071 8.933354 10.844076 3.508624 7.908365 29 C 4.220653 7.700034 9.833846 3.510803 6.867611 30 C 5.067736 8.777241 10.827086 2.596135 7.934676 31 C 6.472092 9.932733 12.007830 1.157675 9.263667 32 H 3.327948 4.937273 5.916309 10.937768 2.141638 33 H 3.006871 2.718380 4.206239 9.438080 2.157383 34 H 3.968793 3.301610 3.915500 11.020876 2.200229 35 H 2.738793 5.326830 7.091058 9.249816 2.805835 36 H 4.026967 5.484570 6.791588 11.007366 2.764862 37 H 3.217809 6.406404 7.851369 10.085432 3.493748 38 H 3.786505 2.055907 4.156774 9.704298 1.936180 39 H 5.210820 3.594018 4.926216 11.438427 2.719753 40 H 7.578243 5.772070 5.174898 15.036628 4.716180 41 H 7.525476 5.220674 5.626725 13.909458 4.717079 42 H 6.379062 3.225955 2.153002 13.021799 3.915757 43 H 3.357013 7.311794 8.652291 7.729782 5.766776 44 H 7.255086 2.101720 2.149503 12.309397 4.911040 45 H 4.091177 8.448551 10.111758 5.636387 7.096126 46 H 2.459721 5.889063 8.046426 5.656262 4.778705 47 H 5.841216 9.893413 11.741484 3.485127 8.892303 48 H 4.856241 7.842343 10.040235 3.488462 7.199234 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541658 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401302 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875417 5.823868 20 C 4.716280 4.820085 2.436296 4.643587 6.140054 21 C 4.798657 2.529242 3.432115 6.006213 5.384729 22 C 3.914215 4.489169 6.154690 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175273 6.508504 24 C 4.935917 5.541439 7.011361 5.306235 3.583362 25 C 5.598204 3.471736 4.012750 6.513955 6.175297 26 C 6.157348 6.691173 8.309992 6.564063 4.720328 27 C 5.214333 5.781980 7.010287 5.352244 4.120682 28 C 7.350059 7.825182 9.412486 7.635520 5.970013 29 C 6.577112 7.061066 8.283003 6.617978 5.506421 30 C 7.530211 7.986261 9.400738 7.658883 6.298234 31 C 8.913864 9.322473 10.708517 8.970374 7.718613 32 H 1.095456 2.815513 2.635180 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178204 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016095 35 H 2.157289 4.159189 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756335 3.746036 39 H 3.721826 3.918864 2.131424 3.557607 4.902520 40 H 5.163578 5.044023 3.425809 5.672590 6.474503 41 H 5.596006 5.740926 3.423491 5.335046 6.995179 42 H 4.941351 2.862580 3.749750 6.234456 5.516276 43 H 4.949678 5.347209 7.150618 5.826814 3.494812 44 H 6.458218 4.454669 4.800695 7.240614 7.035140 45 H 6.334893 6.869312 8.579241 6.860137 4.840878 46 H 4.563480 5.166510 6.154547 4.605464 3.714918 47 H 8.289807 8.737343 10.402410 8.606067 6.867346 48 H 7.047262 7.494774 8.532621 6.957101 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394966 4.195755 6.844033 4.125522 4.816340 22 C 6.639136 7.242885 1.368139 7.993696 8.514680 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743035 1.474997 9.247841 9.114462 25 C 4.527840 4.169413 7.365618 5.127899 4.803181 26 C 9.115115 9.104217 2.508727 10.477586 10.471186 27 C 8.082059 7.508622 2.482249 9.381052 8.882703 28 C 10.308608 10.096284 3.779179 11.663069 11.475352 29 C 9.404229 8.678850 3.761690 10.685206 10.040842 30 C 10.438480 9.906800 4.267105 11.757774 11.281189 31 C 11.791814 11.131908 5.705548 13.095936 12.495372 32 H 2.764047 3.830458 4.316203 3.979251 4.793524 33 H 4.121999 4.472101 3.631380 5.449172 5.724150 34 H 2.942715 4.213791 4.647530 4.232424 5.214409 35 H 4.574237 3.785094 4.058063 5.594645 4.950625 36 H 3.412976 2.945404 5.332018 4.188496 3.798595 37 H 4.592678 4.580769 4.295302 5.549305 5.534435 38 H 3.968443 2.870968 4.904324 5.021766 4.184543 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325091 4.699106 7.065776 3.989979 5.210849 43 H 7.553115 8.277425 2.212197 8.898663 9.537212 44 H 5.402694 4.690323 8.109742 5.874965 5.208091 45 H 9.241008 9.497508 2.735848 10.605864 10.838471 46 H 7.309106 6.540167 2.667728 8.563899 7.903983 47 H 11.246882 11.131132 4.656919 12.609910 12.508633 48 H 9.742281 8.761502 4.632127 10.968197 10.089477 21 22 23 24 25 21 C 0.000000 22 C 6.814938 0.000000 23 C 4.762536 8.816471 0.000000 24 C 7.899859 2.538231 9.763688 0.000000 25 C 2.088677 7.687372 5.226497 8.133908 0.000000 26 C 8.985725 3.027862 11.067653 1.400670 9.300718 27 C 8.054641 3.765412 9.706144 1.400365 7.938759 28 C 10.055054 4.409332 12.168895 2.421337 10.166404 29 C 9.230057 4.947536 10.940313 2.420662 8.932961 30 C 10.165376 5.206673 12.111587 2.792281 9.999253 31 C 11.424106 6.621079 13.388476 4.230740 11.113303 32 H 4.774783 4.233519 4.826069 5.696569 5.926727 33 H 3.249329 3.803004 6.104449 4.653485 3.886818 34 H 2.645641 4.415178 5.193470 5.933290 4.133565 35 H 6.317826 4.859051 5.719933 4.845697 6.504866 36 H 5.992166 5.799845 4.319981 6.366724 6.458007 37 H 6.879279 4.684979 5.937875 5.333972 7.534751 38 H 3.772074 5.613345 5.072850 5.600868 3.255329 39 H 4.693293 7.213739 3.374146 7.351666 4.260209 40 H 4.572978 8.508080 2.162195 9.974886 5.821324 41 H 5.656968 9.384785 2.140186 9.782834 5.324183 42 H 1.081181 6.834406 4.883677 8.236868 3.149607 43 H 7.532330 1.079745 9.785389 2.942395 8.471185 44 H 3.132568 8.540005 5.760986 8.749216 1.080316 45 H 9.138153 2.733512 11.313530 2.160887 9.675627 46 H 7.405571 4.024591 8.792390 2.144887 7.173906 47 H 10.932694 5.075906 13.164978 3.406416 11.105826 48 H 9.555009 5.889512 11.091882 3.405840 9.031014 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076386 7.523522 8.388892 33 H 5.760566 4.917479 6.853111 6.159311 7.024234 34 H 6.967856 6.392513 8.195957 7.711691 8.523443 35 H 6.165431 4.640022 7.103097 5.822132 6.956034 36 H 7.644273 6.331749 8.697793 7.564947 8.663201 37 H 6.465362 5.532860 7.557273 6.772892 7.691339 38 H 6.941317 5.232786 7.797635 6.318443 7.526724 39 H 8.742538 6.938315 9.626657 8.016559 9.304286 40 H 11.146386 10.215083 12.380336 11.546066 12.563445 41 H 11.163744 9.421685 12.094707 10.501217 11.793715 42 H 9.253011 8.554410 10.402856 9.785269 10.644425 43 H 2.922142 4.302862 4.253105 5.302094 5.281333 44 H 9.922135 8.409866 10.686361 9.294037 10.398791 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348108 3.339763 0.000000 34 H 9.900888 2.572270 1.783362 0.000000 35 H 8.204479 3.061781 4.242459 4.689393 0.000000 36 H 9.946365 2.508469 4.738246 4.531341 1.778360 37 H 9.003848 2.491295 4.902255 4.834513 1.775070 38 H 8.704716 4.038027 2.551192 3.500765 3.436631 39 H 10.460687 4.280408 4.511957 4.671558 3.440650 40 H 13.928099 4.518467 6.127565 4.698529 6.484030 41 H 12.944103 5.765791 6.580099 6.222926 5.499922 42 H 11.950364 4.682612 3.642109 2.538437 6.704335 43 H 6.624267 5.171128 4.619712 5.177148 5.921570 44 H 11.423843 6.866483 4.775616 5.185165 7.119672 45 H 4.588547 6.831623 5.976369 6.978676 6.622309 46 H 4.604824 5.577371 4.406104 5.887841 3.796942 47 H 2.671638 8.955059 7.753310 9.040007 8.118687 48 H 2.672689 8.057877 6.640632 8.249651 6.050703 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948311 4.792833 0.000000 39 H 3.058461 4.609625 2.411440 0.000000 40 H 5.016270 6.225299 5.995520 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217096 6.996830 4.581952 5.353531 4.200151 43 H 6.845621 5.663563 6.590811 8.268682 9.346262 44 H 7.142182 8.295276 3.774000 4.624576 6.596617 45 H 7.947787 6.665690 7.467775 9.247816 11.186745 46 H 5.509394 4.938297 4.305957 5.913601 9.449609 47 H 9.680458 8.464406 8.834289 10.687376 13.290142 48 H 7.817159 7.195432 6.406385 7.993919 11.885770 41 42 43 44 45 41 H 0.000000 42 H 6.137054 0.000000 43 H 10.426376 7.483066 0.000000 44 H 5.531115 4.165461 9.326993 0.000000 45 H 11.601970 9.282989 2.275963 10.376354 0.000000 46 H 8.397904 7.972747 4.767855 7.614248 4.292868 47 H 13.148661 11.233806 4.712736 11.635835 2.464322 48 H 10.445781 10.201572 6.321604 9.276743 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891424 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185697499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2755 1912. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 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 0.000000055 -0.000003002 -0.000001719 2 9 0.000000027 -0.000002320 -0.000001000 3 9 0.000000081 0.000001171 -0.000001150 4 8 -0.000000008 0.000001381 0.000000430 5 7 -0.000000187 -0.000001096 0.000002353 6 7 0.000000063 -0.000000184 -0.000001074 7 7 -0.000000231 0.000000174 0.000003271 8 7 -0.000000269 -0.000001140 0.000004102 9 7 -0.000000014 0.000002603 0.000001229 10 6 0.000000002 0.000000012 -0.000000107 11 6 0.000000090 -0.000000408 -0.000001690 12 6 -0.000000081 -0.000001313 0.000001076 13 6 0.000000006 0.000000327 -0.000000421 14 6 0.000000178 0.000000984 -0.000002800 15 6 0.000000053 -0.000001046 -0.000001435 16 6 0.000000056 -0.000000841 -0.000000824 17 6 0.000000062 0.000001823 -0.000000222 18 6 0.000000049 -0.000001071 -0.000000874 19 6 0.000000063 -0.000000605 -0.000001081 20 6 0.000000071 0.000002132 -0.000000497 21 6 -0.000000152 -0.000001903 0.000002937 22 6 0.000000027 -0.000002644 -0.000001206 23 6 0.000000075 0.000000910 -0.000000897 24 6 0.000000009 -0.000000299 -0.000000472 25 6 -0.000000280 0.000000103 0.000004287 26 6 0.000000117 -0.000001030 -0.000000534 27 6 0.000000060 0.000001258 -0.000000044 28 6 0.000000005 -0.000000237 -0.000000294 29 6 0.000000184 0.000001961 0.000000600 30 6 0.000000090 0.000001238 0.000000364 31 6 -0.000000316 0.000001938 0.000001014 32 1 0.000000125 -0.000001339 -0.000002221 33 1 -0.000000118 -0.000001327 0.000001439 34 1 -0.000000077 -0.000002454 0.000000554 35 1 0.000000182 0.000001921 -0.000002298 36 1 0.000000218 0.000001441 -0.000002993 37 1 0.000000259 0.000000652 -0.000003922 38 1 -0.000000074 0.000001475 0.000001536 39 1 0.000000037 0.000002763 0.000000083 40 1 0.000000061 -0.000001561 -0.000001404 41 1 0.000000075 0.000003294 -0.000000371 42 1 -0.000000203 -0.000002978 0.000002382 43 1 0.000000019 -0.000003563 -0.000001171 44 1 -0.000000316 0.000000984 0.000005150 45 1 0.000000007 -0.000002252 -0.000000956 46 1 0.000000008 0.000001821 0.000000112 47 1 -0.000000056 -0.000000917 -0.000000173 48 1 -0.000000034 0.000003166 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005150 RMS 0.000001473 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 0.000000047 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.96D-11 DEPred=-3.63D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.91698565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46293 0.53707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 -0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 0.00000 1.91220 A5 2.26544 -0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 -0.00000 -0.00000 0.00000 -0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 0.00000 -0.00000 1.92149 A13 1.90936 0.00000 -0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 1.92664 A55 2.13894 0.00000 0.00000 -0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 0.00000 2.25010 A60 2.06734 0.00000 -0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 -0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 0.00000 -0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 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0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 -0.00000 -1.03531 D63 1.86273 -0.00000 -0.00000 -0.00000 -0.00000 1.86273 D64 -1.27691 -0.00000 -0.00000 -0.00000 -0.00000 -1.27691 D65 -2.26088 -0.00000 -0.00000 -0.00000 -0.00000 -2.26088 D66 0.88267 0.00000 -0.00000 -0.00000 -0.00000 0.88267 D67 -0.17236 -0.00000 -0.00000 -0.00000 -0.00000 -0.17236 D68 2.97119 0.00000 -0.00000 -0.00000 -0.00000 2.97118 D69 0.00876 -0.00000 -0.00000 0.00000 0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 0.00000 -0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 0.00000 -0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 0.00000 0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 0.00000 -0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 -0.00000 0.00000 0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 -0.00000 0.00000 -0.00809 D85 0.00602 0.00000 -0.00000 0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00000 -0.00000 -0.00000 -3.12532 D87 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D89 -2.95273 -0.00000 -0.00000 0.00000 -0.00000 -2.95274 D90 0.18922 -0.00000 -0.00000 0.00000 -0.00000 0.18922 D91 0.19863 -0.00000 -0.00000 0.00000 -0.00000 0.19863 D92 -2.94261 -0.00000 -0.00000 0.00000 -0.00000 -2.94261 D93 3.14054 0.00000 -0.00000 0.00000 -0.00000 3.14054 D94 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.008783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571561 2.611219 2 9 0 -3.549525 -0.897128 1.751076 3 9 0 -6.947288 -0.978532 -1.464782 4 8 0 -0.786409 0.288443 -1.238360 5 7 0 -2.180529 2.002259 0.773488 6 7 0 1.563258 -1.046933 0.241368 7 7 0 -1.974248 2.736716 -0.338699 8 7 0 -3.798883 3.473448 0.762263 9 7 0 8.678230 0.816110 -1.719464 10 6 0 -1.504054 -0.188470 -0.127706 11 6 0 -0.870760 -1.550153 0.279584 12 6 0 -1.369838 0.828206 1.031401 13 6 0 -2.977506 -0.400397 -0.488771 14 6 0 -0.778383 -2.495459 -0.920792 15 6 0 0.492172 -1.365266 0.895445 16 6 0 -3.933658 -0.749687 0.462334 17 6 0 -3.426572 -0.254423 -1.801822 18 6 0 2.659914 -0.941219 1.072561 19 6 0 -5.271456 -0.949382 0.170832 20 6 0 -4.760803 -0.446791 -2.148060 21 6 0 -3.278487 2.444670 1.407128 22 6 0 2.403262 -1.186803 2.393781 23 6 0 -5.659415 -0.790784 -1.151153 24 6 0 3.963372 -0.574835 0.487432 25 6 0 -2.968140 3.607884 -0.299679 26 6 0 5.148922 -0.668162 1.227457 27 6 0 4.018640 -0.123109 -0.836921 28 6 0 6.363546 -0.309353 0.665072 29 6 0 5.229488 0.236637 -1.409425 30 6 0 6.405825 0.145857 -0.657932 31 6 0 7.664675 0.517216 -1.246622 32 1 0 -1.528607 -1.982810 1.041206 33 1 0 -0.322148 1.130797 1.103932 34 1 0 -1.694226 0.405382 1.982314 35 1 0 -0.109017 -2.071956 -1.670126 36 1 0 -1.764318 -2.646629 -1.366324 37 1 0 -0.385588 -3.463916 -0.603903 38 1 0 -1.010272 1.228977 -1.350741 39 1 0 -2.700456 0.008096 -2.562257 40 1 0 -5.980414 -1.215611 0.944455 41 1 0 -5.107670 -0.334448 -3.168014 42 1 0 -3.645451 1.993839 2.318743 43 1 0 3.080924 -1.154935 3.233785 44 1 0 -3.090152 4.364760 -1.060819 45 1 0 5.128720 -1.036448 2.247633 46 1 0 3.098641 -0.057527 -1.406024 47 1 0 7.280450 -0.384505 1.238719 48 1 0 5.271319 0.588752 -2.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430969 0.000000 3 F 8.725211 4.679013 0.000000 4 O 4.541211 4.239943 6.293880 0.000000 5 N 4.970445 3.352055 6.051195 2.988021 0.000000 6 N 2.561594 5.333124 8.680151 3.081194 4.857639 7 N 5.886844 4.478112 6.308904 2.866076 1.348681 8 N 7.036563 4.487969 5.890018 4.818895 2.187143 9 N 9.348776 12.825671 15.730303 9.491538 11.204214 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567239 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168066 6.375922 2.801967 5.006602 15 C 1.746457 4.157713 7.814462 2.987080 4.300980 16 C 5.213299 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246556 9.936692 4.327767 5.673041 19 C 6.521847 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142936 4.603379 21 C 5.810722 3.370367 5.781547 4.225917 1.342661 22 C 1.716613 5.994386 10.117543 5.053989 5.814345 23 C 7.468291 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625241 11.091286 5.126795 6.668640 25 C 7.005982 4.983848 6.182742 4.081637 2.085677 26 C 4.704224 8.717200 12.396079 6.497961 7.813967 27 C 4.970672 8.035792 11.017147 4.839321 6.748355 28 C 6.078994 9.989688 13.496755 7.423091 8.851922 29 C 6.288890 9.399216 12.237385 6.018552 7.924070 30 C 6.759238 10.295637 13.424638 7.217026 8.900599 31 C 8.193567 11.693795 14.689940 8.454184 10.159441 32 H 2.793054 2.401402 6.053979 3.302403 4.046906 33 H 3.272984 3.866166 7.412156 2.532081 2.078995 34 H 3.201763 2.278626 6.433688 3.348215 2.061011 35 H 4.394180 4.992188 6.928181 2.493344 5.182821 36 H 4.823988 3.995735 5.445679 3.096341 5.134607 37 H 3.898095 4.705828 7.069240 3.826668 5.915917 38 H 5.159401 4.537555 6.335161 0.973319 2.545548 39 H 6.413111 4.488339 4.495939 2.344115 3.920995 40 H 6.937541 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190557 2.588443 4.773348 5.437260 42 H 5.662987 2.947735 5.835425 4.871907 2.129291 43 H 2.453564 6.799099 11.075771 6.086025 6.610887 44 H 7.964197 5.983749 6.602383 4.685628 3.126261 45 H 4.431680 8.693556 12.633897 6.992585 8.051830 46 H 4.896166 7.407451 10.088231 3.904027 6.071460 47 H 6.783164 10.854200 14.494493 8.465400 9.768481 48 H 7.114330 9.875751 12.356790 6.181905 8.235070 6 7 8 9 10 6 N 0.000000 7 N 5.212141 0.000000 8 N 7.032619 2.254814 0.000000 9 N 7.611742 10.911944 12.996106 0.000000 10 C 3.206490 2.970238 4.412247 10.354795 0.000000 11 C 2.485787 4.469586 5.834677 10.038855 1.555997 12 C 3.569783 2.425880 3.601389 10.417825 1.547634 13 C 4.644314 3.297048 4.152881 11.783492 1.531777 14 C 2.988666 5.398572 6.898112 10.051462 2.545149 15 C 1.294749 4.942934 6.468698 8.866097 2.533102 16 C 5.509379 4.078718 4.235916 12.894637 2.562437 17 C 5.449871 3.632752 4.539842 12.152326 2.550115 18 C 1.380113 6.082295 7.829536 6.863216 4.398398 19 C 6.835773 4.971773 4.698903 14.187456 3.855052 20 C 6.786993 4.601455 4.976298 13.505044 3.841220 21 C 6.082169 2.198692 1.321003 12.465587 3.526720 22 C 2.314747 6.482518 7.927572 7.765672 4.756226 23 C 7.360144 5.165636 5.030548 14.438599 4.321718 24 C 2.458449 6.848663 8.758809 5.388413 5.515471 25 C 6.518712 1.322225 1.354964 12.060171 4.072520 26 C 3.738024 8.048949 9.870793 4.831503 6.806516 27 C 2.836382 6.658943 8.752501 4.834542 5.568429 28 C 4.875071 8.933359 10.844077 3.508623 7.908365 29 C 4.220653 7.700043 9.833853 3.510802 6.867613 30 C 5.067736 8.777248 10.827090 2.596134 7.934677 31 C 6.472092 9.932740 12.007834 1.157675 9.263669 32 H 3.327948 4.937272 5.916309 10.937768 2.141638 33 H 3.006872 2.718381 4.206238 9.438082 2.157383 34 H 3.968792 3.301610 3.915499 11.020876 2.200229 35 H 2.738793 5.326829 7.091060 9.249815 2.805835 36 H 4.026967 5.484568 6.791589 11.007365 2.764862 37 H 3.217808 6.406403 7.851370 10.085430 3.493748 38 H 3.786507 2.055907 4.156776 9.704303 1.936180 39 H 5.210821 3.594017 4.926220 11.438430 2.719753 40 H 7.578243 5.772066 5.174896 15.036629 4.716179 41 H 7.525477 5.220672 5.626729 13.909462 4.717079 42 H 6.379061 3.225955 2.153002 13.021800 3.915759 43 H 3.357013 7.311796 8.652289 7.729782 5.766776 44 H 7.255090 2.101720 2.149503 12.309408 4.911039 45 H 4.091177 8.448552 10.111755 5.636387 7.096125 46 H 2.459720 5.889073 8.046434 5.656262 4.778707 47 H 5.841217 9.893417 11.741484 3.485127 8.892304 48 H 4.856241 7.842353 10.040244 3.488462 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862191 4.489376 17 C 3.541657 3.664613 1.395375 3.579296 4.885261 18 C 3.669506 4.401302 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875418 5.823867 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798658 2.529242 3.432117 6.006214 5.384729 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175273 6.508503 24 C 4.935917 5.541440 7.011362 5.306235 3.583362 25 C 5.598204 3.471736 4.012749 6.513955 6.175298 26 C 6.157349 6.691172 8.309992 6.564063 4.720328 27 C 5.214333 5.781982 7.010289 5.352243 4.120682 28 C 7.350060 7.825182 9.412487 7.635520 5.970013 29 C 6.577112 7.061069 8.283005 6.617977 5.506421 30 C 7.530211 7.986262 9.400740 7.658883 6.298234 31 C 8.913864 9.322474 10.708519 8.970373 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016093 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014529 1.092069 2.724488 38 H 3.225056 2.442234 2.695897 3.756335 3.746037 39 H 3.721825 3.918865 2.131424 3.557605 4.902520 40 H 5.163578 5.044022 3.425809 5.672591 6.474502 41 H 5.596005 5.740927 3.423491 5.335045 6.995179 42 H 4.941352 2.862580 3.749754 6.234458 5.516275 43 H 4.949678 5.347208 7.150618 5.826815 3.494812 44 H 6.458218 4.454669 4.800693 7.240614 7.035141 45 H 6.334893 6.869310 8.579241 6.860138 4.840879 46 H 4.563480 5.166514 6.154549 4.605461 3.714918 47 H 8.289808 8.737342 10.402411 8.606068 6.867346 48 H 7.047261 7.494778 8.532624 6.957099 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624519 6.766023 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394967 4.195759 6.844033 4.125523 4.816344 22 C 6.639135 7.242885 1.368139 7.993695 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743036 1.474997 9.247841 9.114463 25 C 4.527837 4.169413 7.365621 5.127896 4.803180 26 C 9.115114 9.104219 2.508727 10.477586 10.471187 27 C 8.082060 7.508625 2.482249 9.381054 8.882706 28 C 10.308608 10.096286 3.779179 11.663069 11.475353 29 C 9.404231 8.678852 3.761690 10.685208 10.040844 30 C 10.438481 9.906802 4.267105 11.757775 11.281192 31 C 11.791815 11.131910 5.705548 13.095937 12.495375 32 H 2.764047 3.830457 4.316203 3.979251 4.793523 33 H 4.121999 4.472101 3.631381 5.449172 5.724150 34 H 2.942716 4.213792 4.647529 4.232425 5.214410 35 H 4.574238 3.785094 4.058063 5.594646 4.950625 36 H 3.412977 2.945403 5.332018 4.188497 3.798595 37 H 4.592678 4.580768 4.295302 5.549305 5.534434 38 H 3.968442 2.870967 4.904326 5.021765 4.184542 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645633 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325095 4.699111 7.065774 3.989983 5.210856 43 H 7.553114 8.277425 2.212197 8.898662 9.537212 44 H 5.402690 4.690322 8.109746 5.874961 5.208089 45 H 9.241007 9.497508 2.735848 10.605863 10.838472 46 H 7.309108 6.540170 2.667728 8.563901 7.903986 47 H 11.246882 11.131133 4.656919 12.609909 12.508634 48 H 9.742284 8.761505 4.632127 10.968200 10.089480 21 22 23 24 25 21 C 0.000000 22 C 6.814936 0.000000 23 C 4.762539 8.816470 0.000000 24 C 7.899859 2.538231 9.763689 0.000000 25 C 2.088677 7.687373 5.226495 8.133913 0.000000 26 C 8.985723 3.027862 11.067654 1.400670 9.300720 27 C 8.054645 3.765412 9.706146 1.400365 7.938767 28 C 10.055053 4.409332 12.168896 2.421337 10.166408 29 C 9.230061 4.947536 10.940315 2.420661 8.932970 30 C 10.165378 5.206673 12.111588 2.792280 9.999260 31 C 11.424109 6.621079 13.388478 4.230740 11.113311 32 H 4.774783 4.233519 4.826068 5.696569 5.926726 33 H 3.249328 3.803004 6.104449 4.653486 3.886818 34 H 2.645641 4.415175 5.193471 5.933289 4.133565 35 H 6.317827 4.859052 5.719934 4.845697 6.504867 36 H 5.992167 5.799845 4.319981 6.366724 6.458007 37 H 6.879280 4.684980 5.937875 5.333972 7.534751 38 H 3.772075 5.613347 5.072849 5.600871 3.255330 39 H 4.693297 7.213740 3.374146 7.351668 4.260210 40 H 4.572979 8.508079 2.162195 9.974886 5.821320 41 H 5.656973 9.384785 2.140186 9.782836 5.324183 42 H 1.081181 6.834402 4.883683 8.236867 3.149607 43 H 7.532327 1.079745 9.785388 2.942395 8.471186 44 H 3.132568 8.540007 5.760982 8.749221 1.080316 45 H 9.138149 2.733512 11.313529 2.160887 9.675627 46 H 7.405577 4.024591 8.792392 2.144887 7.173916 47 H 10.932692 5.075906 13.164978 3.406416 11.105829 48 H 9.555015 5.889512 11.091885 3.405840 9.031025 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144738 8.076386 7.523522 8.388892 33 H 5.760565 4.917482 6.853111 6.159314 7.024236 34 H 6.967853 6.392513 8.195955 7.711692 8.523443 35 H 6.165432 4.640020 7.103097 5.822130 6.956033 36 H 7.644273 6.331747 8.697793 7.564946 8.663200 37 H 6.465363 5.532858 7.557273 6.772890 7.691337 38 H 6.941320 5.232791 7.797639 6.318449 7.526728 39 H 8.742539 6.938318 9.626659 8.016562 9.304289 40 H 11.146386 10.215084 12.380336 11.546068 12.563445 41 H 11.163746 9.421688 12.094709 10.501220 11.793718 42 H 9.253007 8.554412 10.402853 9.785272 10.644425 43 H 2.922142 4.302863 4.253105 5.302094 5.281334 44 H 9.922139 8.409876 10.686367 9.294048 10.398800 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151059 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348109 3.339764 0.000000 34 H 9.900887 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242458 4.689393 0.000000 36 H 9.946364 2.508469 4.738246 4.531342 1.778360 37 H 9.003846 2.491295 4.902256 4.834513 1.775070 38 H 8.704720 4.038027 2.551192 3.500765 3.436631 39 H 10.460690 4.280407 4.511957 4.671558 3.440650 40 H 13.928100 4.518467 6.127564 4.698529 6.484031 41 H 12.944106 5.765789 6.580099 6.222928 5.499922 42 H 11.950364 4.682613 3.642108 2.538436 6.704337 43 H 6.624267 5.171127 4.619713 5.177145 5.921571 44 H 11.423853 6.866482 4.775616 5.185165 7.119673 45 H 4.588547 6.831623 5.976367 6.978672 6.622311 46 H 4.604824 5.577371 4.406108 5.887843 3.796939 47 H 2.671638 8.955059 7.753309 9.040004 8.118688 48 H 2.672688 8.057876 6.640636 8.249652 6.050701 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948310 4.792832 0.000000 39 H 3.058460 4.609623 2.411440 0.000000 40 H 5.016271 6.225300 5.995519 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217100 6.996832 4.581953 5.353537 4.200154 43 H 6.845621 5.663563 6.590813 8.268682 9.346260 44 H 7.142181 8.295276 3.774001 4.624576 6.596612 45 H 7.947788 6.665692 7.467776 9.247817 11.186744 46 H 5.509392 4.938292 4.305963 5.913604 9.449611 47 H 9.680459 8.464406 8.834292 10.687378 13.290142 48 H 7.817157 7.195428 6.406392 7.993923 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137061 0.000000 43 H 10.426376 7.483061 0.000000 44 H 5.531113 4.165461 9.326995 0.000000 45 H 11.601971 9.282983 2.275962 10.376356 0.000000 46 H 8.397907 7.972752 4.767855 7.614260 4.292868 47 H 13.148663 11.233801 4.712735 11.635840 2.464322 48 H 10.445785 10.201576 6.321605 9.276757 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185299744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2307 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 243. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000045 -0.000003011 -0.000001682 2 9 0.000000022 -0.000002329 -0.000000980 3 9 0.000000090 0.000001178 -0.000001152 4 8 -0.000000008 0.000001354 0.000000436 5 7 -0.000000189 -0.000001087 0.000002420 6 7 0.000000098 -0.000000161 -0.000001057 7 7 -0.000000178 0.000000247 0.000003281 8 7 -0.000000277 -0.000001200 0.000004100 9 7 -0.000000039 0.000002637 0.000001241 10 6 0.000000015 0.000000015 -0.000000126 11 6 0.000000092 -0.000000403 -0.000001695 12 6 -0.000000080 -0.000001325 0.000001063 13 6 0.000000028 0.000000330 -0.000000411 14 6 0.000000192 0.000000997 -0.000002799 15 6 0.000000076 -0.000001042 -0.000001458 16 6 0.000000043 -0.000000836 -0.000000823 17 6 0.000000044 0.000001824 -0.000000243 18 6 0.000000054 -0.000001073 -0.000000933 19 6 0.000000050 -0.000000611 -0.000001084 20 6 0.000000069 0.000002135 -0.000000489 21 6 -0.000000233 -0.000001917 0.000002897 22 6 0.000000038 -0.000002640 -0.000001240 23 6 0.000000076 0.000000904 -0.000000904 24 6 0.000000004 -0.000000299 -0.000000475 25 6 -0.000000264 0.000000118 0.000004267 26 6 -0.000000023 -0.000001094 -0.000000558 27 6 -0.000000008 0.000001245 0.000000089 28 6 -0.000000015 -0.000000373 -0.000000019 29 6 -0.000000099 0.000002016 0.000000466 30 6 -0.000000038 0.000001217 0.000000427 31 6 0.000000126 0.000002016 0.000000805 32 1 0.000000119 -0.000001348 -0.000002210 33 1 -0.000000109 -0.000001336 0.000001438 34 1 -0.000000081 -0.000002456 0.000000565 35 1 0.000000177 0.000001917 -0.000002293 36 1 0.000000215 0.000001442 -0.000002991 37 1 0.000000259 0.000000653 -0.000003918 38 1 -0.000000071 0.000001480 0.000001536 39 1 0.000000044 0.000002768 0.000000083 40 1 0.000000063 -0.000001560 -0.000001404 41 1 0.000000077 0.000003296 -0.000000364 42 1 -0.000000204 -0.000002988 0.000002366 43 1 0.000000014 -0.000003562 -0.000001165 44 1 -0.000000305 0.000000994 0.000005152 45 1 0.000000031 -0.000002268 -0.000000992 46 1 0.000000037 0.000001850 0.000000120 47 1 0.000000023 -0.000000935 -0.000000175 48 1 0.000000000 0.000003219 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001475 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 0.000000022 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.27D-12 DEPred=-3.01D-12 R= 7.56D-01 Trust test= 7.56D-01 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.06631827D-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= 1.42732967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 0.00000 0.00000 -0.00000 -0.00000 1.90034 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 0.00000 0.00000 1.95274 A26 1.91216 -0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 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2.11126 A59 2.25010 -0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 -0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 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-0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.407434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571557 2.611224 2 9 0 -3.549528 -0.897127 1.751078 3 9 0 -6.947287 -0.978530 -1.464784 4 8 0 -0.786407 0.288439 -1.238356 5 7 0 -2.180527 2.002260 0.773485 6 7 0 1.563257 -1.046934 0.241371 7 7 0 -1.974236 2.736719 -0.338699 8 7 0 -3.798887 3.473443 0.762242 9 7 0 8.678225 0.816119 -1.719468 10 6 0 -1.504053 -0.188471 -0.127702 11 6 0 -0.870761 -1.550154 0.279591 12 6 0 -1.369839 0.828207 1.031403 13 6 0 -2.977505 -0.400398 -0.488769 14 6 0 -0.778385 -2.495463 -0.920782 15 6 0 0.492173 -1.365266 0.895450 16 6 0 -3.933658 -0.749686 0.462335 17 6 0 -3.426569 -0.254425 -1.801820 18 6 0 2.659915 -0.941219 1.072563 19 6 0 -5.271456 -0.949381 0.170832 20 6 0 -4.760800 -0.446791 -2.148060 21 6 0 -3.278495 2.444666 1.407113 22 6 0 2.403264 -1.186800 2.393784 23 6 0 -5.659413 -0.790784 -1.151153 24 6 0 3.963372 -0.574835 0.487431 25 6 0 -2.968132 3.607882 -0.299690 26 6 0 5.148925 -0.668186 1.227447 27 6 0 4.018634 -0.123084 -0.836913 28 6 0 6.363549 -0.309375 0.665061 29 6 0 5.229481 0.236663 -1.409418 30 6 0 6.405822 0.145860 -0.657934 31 6 0 7.664671 0.517221 -1.246626 32 1 0 -1.528607 -1.982808 1.041215 33 1 0 -0.322148 1.130797 1.103936 34 1 0 -1.694230 0.405385 1.982316 35 1 0 -0.109019 -2.071963 -1.670118 36 1 0 -1.764320 -2.646635 -1.366312 37 1 0 -0.385590 -3.463919 -0.603890 38 1 0 -1.010267 1.228974 -1.350739 39 1 0 -2.700453 0.008093 -2.562255 40 1 0 -5.980416 -1.215609 0.944454 41 1 0 -5.107666 -0.334449 -3.168015 42 1 0 -3.645466 1.993834 2.318724 43 1 0 3.080928 -1.154928 3.233787 44 1 0 -3.090138 4.364759 -1.060830 45 1 0 5.128727 -1.036493 2.247616 46 1 0 3.098632 -0.057486 -1.406008 47 1 0 7.280457 -0.384545 1.238700 48 1 0 5.271309 0.588798 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430974 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541210 4.239944 6.293880 0.000000 5 N 4.970447 3.352059 6.051195 2.988020 0.000000 6 N 2.561595 5.333125 8.680150 3.081191 4.857639 7 N 5.886843 4.478119 6.308912 2.866077 1.348681 8 N 7.036568 4.487969 5.890003 4.818888 2.187143 9 N 9.348776 12.825671 15.730297 9.491532 11.204207 10 C 3.804039 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347737 2.385729 3.818254 12 C 3.567241 2.871542 6.372062 2.404901 1.449875 13 C 4.983475 2.364501 4.128681 2.416048 2.828644 14 C 3.955743 4.168063 6.375922 2.801968 5.006602 15 C 1.746458 4.157715 7.814463 2.987078 4.300980 16 C 5.213303 1.352832 3.584427 3.724949 3.277727 17 C 6.213514 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246559 9.936692 4.327763 5.673041 19 C 6.521852 2.337722 2.341901 4.861448 4.316158 20 C 7.363722 4.107707 2.351667 4.142936 4.603378 21 C 5.810728 3.370364 5.781532 4.225911 1.342661 22 C 1.716613 5.994390 10.117546 5.053986 5.814346 23 C 7.468295 3.589690 1.338742 4.991845 4.858804 24 C 3.983086 7.625243 11.091284 5.126790 6.668639 25 C 7.005982 4.983852 6.182742 4.081633 2.085677 26 C 4.704224 8.717206 12.396079 6.497960 7.813977 27 C 4.970670 8.035789 11.017142 4.839310 6.748339 28 C 6.078994 9.989693 13.496754 7.423089 8.851929 29 C 6.288889 9.399213 12.237378 6.018542 7.924054 30 C 6.759237 10.295638 13.424633 7.217020 8.900594 31 C 8.193566 11.693796 14.689935 8.454178 10.159435 32 H 2.793054 2.401401 6.053982 3.302404 4.046906 33 H 3.272982 3.866167 7.412155 2.532082 2.078995 34 H 3.201768 2.278627 6.433687 3.348216 2.061011 35 H 4.394180 4.992186 6.928178 2.493345 5.182821 36 H 4.823987 3.995731 5.445678 3.096343 5.134607 37 H 3.898094 4.705826 7.069240 3.826668 5.915918 38 H 5.159399 4.537557 6.335163 0.973319 2.545547 39 H 6.413111 4.488340 4.495939 2.344114 3.920993 40 H 6.937547 2.580948 2.606813 5.831342 4.982275 41 H 8.317337 5.190556 2.588443 4.773348 5.437258 42 H 5.662997 2.947725 5.835401 4.871900 2.129291 43 H 2.453564 6.799105 11.075774 6.086021 6.610887 44 H 7.964197 5.983755 6.602387 4.685625 3.126261 45 H 4.431681 8.693565 12.633898 6.992586 8.051850 46 H 4.896164 7.407443 10.088224 3.904010 6.071430 47 H 6.783164 10.854208 14.494493 8.465400 9.768494 48 H 7.114329 9.875746 12.356781 6.181893 8.235045 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611742 10.911927 12.996099 0.000000 10 C 3.206489 2.970240 4.412242 10.354792 0.000000 11 C 2.485786 4.469588 5.834673 10.038855 1.555997 12 C 3.569784 2.425880 3.601388 10.417822 1.547634 13 C 4.644312 3.297055 4.152871 11.783488 1.531777 14 C 2.988666 5.398574 6.898105 10.051464 2.545149 15 C 1.294750 4.942932 6.468697 8.866098 2.533102 16 C 5.509379 4.078727 4.235910 12.894635 2.562437 17 C 5.449869 3.632758 4.539828 12.152320 2.550115 18 C 1.380113 6.082289 7.829538 6.863216 4.398397 19 C 6.835773 4.971782 4.698894 14.187453 3.855052 20 C 6.786991 4.601462 4.976281 13.505037 3.841220 21 C 6.082170 2.198692 1.321003 12.465585 3.526714 22 C 2.314747 6.482513 7.927577 7.765672 4.756226 23 C 7.360143 5.165645 5.030534 14.438594 4.321718 24 C 2.458449 6.848655 8.758809 5.388414 5.515469 25 C 6.518708 1.322224 1.354964 12.060156 4.072519 26 C 3.738022 8.048952 9.870808 4.831504 6.806518 27 C 2.836383 6.658918 8.752482 4.834542 5.568423 28 C 4.875070 8.933358 10.844089 3.508624 7.908366 29 C 4.220654 7.700017 9.833834 3.510803 6.867607 30 C 5.067736 8.777234 10.827087 2.596135 7.934674 31 C 6.472092 9.932726 12.007830 1.157675 9.263666 32 H 3.327948 4.937275 5.916306 10.937769 2.141638 33 H 3.006873 2.718378 4.206241 9.438080 2.157383 34 H 3.968796 3.301610 3.915500 11.020877 2.200229 35 H 2.738792 5.326831 7.091053 9.249817 2.805834 36 H 4.026967 5.484573 6.791580 11.007367 2.764862 37 H 3.217808 6.406406 7.851364 10.085434 3.493748 38 H 3.786502 2.055907 4.156770 9.704292 1.936180 39 H 5.210818 3.594021 4.926205 11.438422 2.719753 40 H 7.578244 5.772075 5.174889 15.036627 4.716180 41 H 7.525474 5.220678 5.626710 13.909453 4.717079 42 H 6.379065 3.225955 2.153002 13.021804 3.915751 43 H 3.357013 7.311789 8.652295 7.729780 5.766775 44 H 7.255084 2.101720 2.149503 12.309388 4.911039 45 H 4.091174 8.448565 10.111783 5.636387 7.096130 46 H 2.459724 5.889034 8.046399 5.656262 4.778696 47 H 5.841215 9.893423 11.741505 3.485127 8.892307 48 H 4.856243 7.842317 10.040212 3.488462 7.199228 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862189 4.489377 17 C 3.541658 3.664612 1.395375 3.579296 4.885261 18 C 3.669506 4.401304 5.874585 4.267435 2.215917 19 C 4.442845 4.372987 2.449217 4.875416 5.823869 20 C 4.716280 4.820085 2.436296 4.643586 6.140054 21 C 4.798654 2.529242 3.432106 6.006207 5.384730 22 C 3.914215 4.489169 6.154691 4.777221 2.434979 23 C 5.055182 5.077906 2.789944 5.175272 6.508504 24 C 4.935917 5.541441 7.011360 5.306235 3.583362 25 C 5.598203 3.471735 4.012748 6.513952 6.175296 26 C 6.157347 6.691181 8.309993 6.564056 4.720327 27 C 5.214335 5.781972 7.010283 5.352252 4.120683 28 C 7.350058 7.825189 9.412486 7.635515 5.970012 29 C 6.577113 7.061059 8.282998 6.617985 5.506422 30 C 7.530211 7.986261 9.400737 7.658884 6.298234 31 C 8.913864 9.322473 10.708515 8.970375 7.718613 32 H 1.095456 2.815512 2.635181 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178205 2.633802 34 H 2.720571 1.090066 2.898679 4.204958 3.016097 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442233 2.695899 3.756336 3.746034 39 H 3.721826 3.918864 2.131424 3.557607 4.902519 40 H 5.163578 5.044023 3.425809 5.672589 6.474504 41 H 5.596006 5.740926 3.423491 5.335045 6.995179 42 H 4.941346 2.862580 3.749738 6.234448 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458217 4.454669 4.800694 7.240612 7.035139 45 H 6.334889 6.869326 8.579244 6.860125 4.840876 46 H 4.563483 5.166493 6.154540 4.605478 3.714920 47 H 8.289806 8.737354 10.402412 8.606059 6.867345 48 H 7.047264 7.494762 8.532615 6.957112 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766021 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394957 4.195744 6.844037 4.125512 4.816328 22 C 6.639138 7.242884 1.368139 7.993698 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899005 7.743033 1.474997 9.247841 9.114459 25 C 4.527839 4.169409 7.365617 5.127898 4.803177 26 C 9.115117 9.104217 2.508727 10.477588 10.471185 27 C 8.082056 7.508618 2.482249 9.381049 8.882699 28 C 10.308610 10.096283 3.779179 11.663070 11.475350 29 C 9.404226 8.678845 3.761689 10.685203 10.040837 30 C 10.438480 9.906797 4.267105 11.757773 11.281186 31 C 11.791813 11.131904 5.705548 13.095934 12.495368 32 H 2.764048 3.830459 4.316203 3.979253 4.793526 33 H 4.121999 4.472101 3.631381 5.449172 5.724150 34 H 2.942715 4.213791 4.647533 4.232424 5.214409 35 H 4.574236 3.785093 4.058063 5.594643 4.950623 36 H 3.412974 2.945404 5.332017 4.188494 3.798595 37 H 4.592677 4.580769 4.295301 5.549304 5.534435 38 H 3.968444 2.870968 4.904320 5.021767 4.184544 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325077 4.699092 7.065782 3.989962 5.210833 43 H 7.553117 8.277424 2.212197 8.898666 9.537212 44 H 5.402695 4.690321 8.109740 5.874966 5.208090 45 H 9.241013 9.497508 2.735848 10.605868 10.838471 46 H 7.309100 6.540160 2.667728 8.563893 7.903978 47 H 11.246886 11.131131 4.656919 12.609912 12.508632 48 H 9.742276 8.761495 4.632127 10.968192 10.089471 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762525 8.816472 0.000000 24 C 7.899863 2.538231 9.763687 0.000000 25 C 2.088677 7.687372 5.226495 8.133907 0.000000 26 C 8.985741 3.027863 11.067654 1.400670 9.300728 27 C 8.054631 3.765410 9.706141 1.400365 7.938742 28 C 10.055068 4.409332 12.168895 2.421337 10.166412 29 C 9.230048 4.947534 10.940309 2.420661 8.932944 30 C 10.165379 5.206672 12.111584 2.792280 9.999248 31 C 11.424108 6.621078 13.388474 4.230740 11.113298 32 H 4.774779 4.233519 4.826071 5.696569 5.926726 33 H 3.249331 3.803003 6.104449 4.653487 3.886818 34 H 2.645642 4.415180 5.193470 5.933293 4.133566 35 H 6.317821 4.859051 5.719931 4.845697 6.504863 36 H 5.992158 5.799845 4.319980 6.366724 6.458005 37 H 6.879274 4.684979 5.937875 5.333972 7.534749 38 H 3.772070 5.613342 5.072851 5.600864 3.255326 39 H 4.693283 7.213738 3.374146 7.351663 4.260204 40 H 4.572969 8.508083 2.162195 9.974887 5.821324 41 H 5.656956 9.384784 2.140186 9.782832 5.324178 42 H 1.081181 6.834413 4.883659 8.236875 3.149607 43 H 7.532335 1.079745 9.785390 2.942394 8.471183 44 H 3.132568 8.540003 5.760986 8.749212 1.080316 45 H 9.138178 2.733515 11.313531 2.160887 9.675646 46 H 7.405549 4.024588 8.792385 2.144887 7.173876 47 H 10.932715 5.075907 13.164979 3.406416 11.105841 48 H 9.554991 5.889509 11.091877 3.405840 9.030986 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144739 8.076385 7.523524 8.388892 33 H 5.760576 4.917469 6.853120 6.159303 7.024235 34 H 6.967866 6.392507 8.195965 7.711686 8.523445 35 H 6.165424 4.640030 7.103092 5.822139 6.956035 36 H 7.644267 6.331755 8.697788 7.564953 8.663201 37 H 6.465352 5.532871 7.557266 6.772902 7.691340 38 H 6.941319 5.232774 7.797636 6.318432 7.526719 39 H 8.742536 6.938309 9.626655 8.016553 9.304282 40 H 11.146389 10.215081 12.380339 11.546064 12.563445 41 H 11.163742 9.421680 12.094704 10.501211 11.793711 42 H 9.253030 8.554404 10.402873 9.785264 10.644430 43 H 2.922145 4.302859 4.253107 5.302090 5.281332 44 H 9.922143 8.409847 10.686367 9.294017 10.398784 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348108 3.339762 0.000000 34 H 9.900889 2.572270 1.783362 0.000000 35 H 8.204480 3.061781 4.242460 4.689394 0.000000 36 H 9.946366 2.508469 4.738246 4.531341 1.778360 37 H 9.003849 2.491295 4.902256 4.834513 1.775070 38 H 8.704710 4.038027 2.551191 3.500765 3.436631 39 H 10.460683 4.280409 4.511957 4.671557 3.440649 40 H 13.928099 4.518469 6.127565 4.698529 6.484028 41 H 12.944098 5.765793 6.580098 6.222926 5.499920 42 H 11.950369 4.682606 3.642113 2.538437 6.704328 43 H 6.624265 5.171128 4.619710 5.177150 5.921570 44 H 11.423835 6.866483 4.775615 5.185166 7.119670 45 H 4.588548 6.831619 5.976386 6.978692 6.622297 46 H 4.604824 5.577375 4.406083 5.887827 3.796959 47 H 2.671638 8.955057 7.753323 9.040019 8.118679 48 H 2.672689 8.057879 6.640618 8.249641 6.050715 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948313 4.792833 0.000000 39 H 3.058463 4.609625 2.411441 0.000000 40 H 5.016267 6.225299 5.995521 4.955059 0.000000 41 H 4.446380 6.218224 4.747153 2.505785 4.295408 42 H 6.217085 6.996823 4.581947 5.353519 4.200135 43 H 6.845621 5.663564 6.590807 8.268680 9.346265 44 H 7.142182 8.295275 3.773998 4.624573 6.596619 45 H 7.947775 6.665672 7.467781 9.247814 11.186750 46 H 5.509407 4.938318 4.305936 5.913593 9.449605 47 H 9.680451 8.464393 8.834293 10.687374 13.290146 48 H 7.817170 7.195448 6.406369 7.993912 11.885765 41 42 43 44 45 41 H 0.000000 42 H 6.137038 0.000000 43 H 10.426376 7.483075 0.000000 44 H 5.531113 4.165461 9.326990 0.000000 45 H 11.601968 9.283017 2.275971 10.376372 0.000000 46 H 8.397899 7.972729 4.767850 7.614215 4.292868 47 H 13.148659 11.233830 4.712739 11.635849 2.464323 48 H 10.445775 10.201558 6.321600 9.276712 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891425 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3188486489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3233 507. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3003 212. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000042 -0.000002980 -0.000001749 2 9 0.000000049 -0.000002325 -0.000000939 3 9 0.000000117 0.000001168 -0.000001142 4 8 -0.000000019 0.000001341 0.000000407 5 7 -0.000000366 -0.000001256 0.000002421 6 7 0.000000046 -0.000000166 -0.000000980 7 7 -0.000000062 0.000000247 0.000003049 8 7 -0.000000097 -0.000001274 0.000004122 9 7 -0.000000057 0.000002510 0.000001233 10 6 0.000000104 -0.000000003 -0.000000114 11 6 0.000000105 -0.000000399 -0.000001706 12 6 0.000000006 -0.000001389 0.000001067 13 6 0.000000054 0.000000364 -0.000000470 14 6 0.000000166 0.000000947 -0.000002823 15 6 0.000000138 -0.000001051 -0.000001405 16 6 0.000000006 -0.000000864 -0.000000721 17 6 -0.000000023 0.000001835 -0.000000370 18 6 0.000000001 -0.000001033 -0.000000969 19 6 -0.000000026 -0.000000614 -0.000001155 20 6 0.000000049 0.000002124 -0.000000467 21 6 -0.000000233 -0.000001672 0.000002917 22 6 0.000000086 -0.000002698 -0.000001184 23 6 0.000000113 0.000000935 -0.000000912 24 6 0.000000035 -0.000000301 -0.000000455 25 6 -0.000000469 0.000000110 0.000004454 26 6 0.000000099 -0.000001007 -0.000000574 27 6 0.000000048 0.000001273 -0.000000071 28 6 -0.000000104 -0.000000337 -0.000000091 29 6 0.000000054 0.000001938 0.000000579 30 6 0.000000045 0.000001188 0.000000290 31 6 -0.000000120 0.000002150 0.000000954 32 1 0.000000106 -0.000001328 -0.000002194 33 1 -0.000000082 -0.000001291 0.000001443 34 1 -0.000000120 -0.000002474 0.000000589 35 1 0.000000187 0.000001933 -0.000002292 36 1 0.000000213 0.000001436 -0.000002992 37 1 0.000000254 0.000000667 -0.000003929 38 1 -0.000000091 0.000001517 0.000001562 39 1 0.000000066 0.000002775 0.000000104 40 1 0.000000087 -0.000001566 -0.000001382 41 1 0.000000088 0.000003296 -0.000000355 42 1 -0.000000201 -0.000002956 0.000002335 43 1 0.000000046 -0.000003573 -0.000001149 44 1 -0.000000308 0.000000961 0.000005155 45 1 0.000000029 -0.000002247 -0.000000941 46 1 0.000000042 0.000001825 0.000000107 47 1 0.000000000 -0.000000919 -0.000000148 48 1 -0.000000021 0.000003177 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005155 RMS 0.000001474 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 0.000000053 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= -2.73D-12 DEPred=-3.41D-12 R= 8.01D-01 Trust test= 8.01D-01 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.70285244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42732952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92861 A22 1.90034 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89096 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 -0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 -0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 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0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00001 -0.00001 -3.11827 D105 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00001 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.745216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744507 -1.571605 2.611200 2 9 0 -3.549516 -0.897136 1.751074 3 9 0 -6.947300 -0.978517 -1.464764 4 8 0 -0.786416 0.288436 -1.238377 5 7 0 -2.180517 2.002250 0.773486 6 7 0 1.563253 -1.046935 0.241361 7 7 0 -1.974243 2.736707 -0.338703 8 7 0 -3.798838 3.473475 0.762302 9 7 0 8.678224 0.816132 -1.719449 10 6 0 -1.504055 -0.188478 -0.127719 11 6 0 -0.870764 -1.550164 0.279563 12 6 0 -1.369829 0.828193 1.031390 13 6 0 -2.977510 -0.400398 -0.488776 14 6 0 -0.778386 -2.495463 -0.920818 15 6 0 0.492168 -1.365284 0.895430 16 6 0 -3.933657 -0.749687 0.462334 17 6 0 -3.426583 -0.254418 -1.801824 18 6 0 2.659908 -0.941230 1.072557 19 6 0 -5.271457 -0.949378 0.170840 20 6 0 -4.760817 -0.446780 -2.148054 21 6 0 -3.278448 2.444685 1.407154 22 6 0 2.403254 -1.186840 2.393772 23 6 0 -5.659424 -0.790774 -1.151141 24 6 0 3.963365 -0.574835 0.487433 25 6 0 -2.968117 3.607895 -0.299657 26 6 0 5.148904 -0.668080 1.227488 27 6 0 4.018646 -0.123180 -0.836944 28 6 0 6.363528 -0.309265 0.665107 29 6 0 5.229494 0.236570 -1.409444 30 6 0 6.405819 0.145871 -0.657922 31 6 0 7.664668 0.517238 -1.246608 32 1 0 -1.528612 -1.982824 1.041183 33 1 0 -0.322137 1.130779 1.103920 34 1 0 -1.694216 0.405366 1.982302 35 1 0 -0.109016 -2.071957 -1.670147 36 1 0 -1.764320 -2.646627 -1.366354 37 1 0 -0.385596 -3.463923 -0.603934 38 1 0 -1.010276 1.228972 -1.350752 39 1 0 -2.700472 0.008102 -2.562262 40 1 0 -5.980411 -1.215608 0.944467 41 1 0 -5.107692 -0.334432 -3.168005 42 1 0 -3.645402 1.993861 2.318776 43 1 0 3.080915 -1.154992 3.233778 44 1 0 -3.090131 4.364776 -1.060793 45 1 0 5.128694 -1.036302 2.247687 46 1 0 3.098657 -0.057659 -1.406068 47 1 0 7.280422 -0.384353 1.238778 48 1 0 5.271334 0.588629 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430955 0.000000 3 F 8.725201 4.679013 0.000000 4 O 4.541224 4.239943 6.293879 0.000000 5 N 4.970453 3.352056 6.051195 2.988020 0.000000 6 N 2.561594 5.333112 8.680153 3.081199 4.857623 7 N 5.886857 4.478110 6.308898 2.866073 1.348681 8 N 7.036565 4.487992 5.890065 4.818908 2.187143 9 N 9.348779 12.825656 15.730309 9.491539 11.204189 10 C 3.804044 2.866352 5.660457 1.405707 2.463546 11 C 2.836563 3.125301 6.347736 2.385730 3.818253 12 C 3.567247 2.871540 6.372061 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828644 14 C 3.955738 4.168071 6.375932 2.801964 5.006602 15 C 1.746457 4.157704 7.814460 2.987088 4.300976 16 C 5.213290 1.352832 3.584427 3.724948 3.277724 17 C 6.213514 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246541 9.936691 4.327776 5.673026 19 C 6.521836 2.337722 2.341901 4.861447 4.316156 20 C 7.363717 4.107708 2.351667 4.142936 4.603378 21 C 5.810721 3.370389 5.781582 4.225928 1.342661 22 C 1.716613 5.994370 10.117537 5.054003 5.814343 23 C 7.468282 3.589690 1.338743 4.991844 4.858803 24 C 3.983087 7.625225 11.091288 5.126800 6.668619 25 C 7.005990 4.983857 6.182762 4.081645 2.085677 26 C 4.704224 8.717174 12.396078 6.497956 7.813909 27 C 4.970675 8.035790 11.017156 4.839338 6.748374 28 C 6.078994 9.989663 13.496755 7.423085 8.851866 29 C 6.288894 9.399212 12.237394 6.018565 7.924081 30 C 6.759241 10.295622 13.424643 7.217028 8.900575 31 C 8.193570 11.693780 14.689946 8.454185 10.159415 32 H 2.793050 2.401399 6.053972 3.302403 4.046907 33 H 3.272996 3.866164 7.412156 2.532084 2.078996 34 H 3.201765 2.278622 6.433684 3.348216 2.061010 35 H 4.394176 4.992193 6.928198 2.493342 5.182820 36 H 4.823983 3.995747 5.445692 3.096332 5.134607 37 H 3.898087 4.705832 7.069246 3.826666 5.915917 38 H 5.159415 4.537554 6.335161 0.973319 2.545547 39 H 6.413116 4.488340 4.495939 2.344113 3.920994 40 H 6.937525 2.580947 2.606814 5.831341 4.982273 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662982 2.947769 5.835472 4.871920 2.129291 43 H 2.453563 6.799082 11.075763 6.086042 6.610890 44 H 7.964208 5.983757 6.602403 4.685636 3.126261 45 H 4.431680 8.693523 12.633894 6.992575 8.051747 46 H 4.896171 7.407460 10.088244 3.904061 6.071520 47 H 6.783162 10.854168 14.494490 8.465389 9.768405 48 H 7.114334 9.875754 12.356803 6.181924 8.235105 6 7 8 9 10 6 N 0.000000 7 N 5.212130 0.000000 8 N 7.032603 2.254814 0.000000 9 N 7.611741 10.911926 12.996062 0.000000 10 C 3.206485 2.970235 4.412263 10.354789 0.000000 11 C 2.485787 4.469584 5.834690 10.038853 1.555997 12 C 3.569765 2.425881 3.601390 10.417804 1.547634 13 C 4.644313 3.297044 4.152911 11.783490 1.531778 14 C 2.988673 5.398568 6.898134 10.051464 2.545149 15 C 1.294749 4.942934 6.468697 8.866097 2.533103 16 C 5.509374 4.078714 4.235948 12.894631 2.562437 17 C 5.449877 3.632746 4.539879 12.152334 2.550116 18 C 1.380113 6.082288 7.829513 6.863217 4.398396 19 C 6.835770 4.971768 4.698943 14.187453 3.855052 20 C 6.786999 4.601449 4.976341 13.505054 3.841220 21 C 6.082151 2.198692 1.321003 12.465546 3.526734 22 C 2.314746 6.482525 7.927558 7.765677 4.756229 23 C 7.360146 5.165630 5.030593 14.438603 4.321718 24 C 2.458449 6.848650 8.758777 5.388414 5.515466 25 C 6.518701 1.322225 1.354963 12.060141 4.072529 26 C 3.738030 8.048898 9.870712 4.831503 6.806501 27 C 2.836374 6.658973 8.752518 4.834542 5.568437 28 C 4.875075 8.933309 10.843996 3.508624 7.908351 29 C 4.220647 7.700065 9.833861 3.510802 6.867617 30 C 5.067735 8.777231 10.827050 2.596134 7.934671 31 C 6.472091 9.932721 12.007791 1.157674 9.263662 32 H 3.327948 4.937271 5.916325 10.937767 2.141638 33 H 3.006849 2.718385 4.206231 9.438056 2.157383 34 H 3.968774 3.301610 3.915498 11.020853 2.200228 35 H 2.738798 5.326825 7.091080 9.249815 2.805835 36 H 4.026972 5.484562 6.791619 11.007366 2.764860 37 H 3.217820 6.406400 7.851390 10.085438 3.493748 38 H 3.786506 2.055904 4.156786 9.704298 1.936180 39 H 5.210830 3.594010 4.926251 11.438442 2.719753 40 H 7.578237 5.772062 5.174934 15.036622 4.716179 41 H 7.525486 5.220665 5.626773 13.909478 4.717080 42 H 6.379042 3.225955 2.153001 13.021753 3.915777 43 H 3.357013 7.311810 8.652277 7.729790 5.766781 44 H 7.255081 2.101720 2.149502 12.309382 4.911047 45 H 4.091189 8.448476 10.111642 5.636386 7.096106 46 H 2.459706 5.889148 8.046501 5.656261 4.778728 47 H 5.841222 9.893346 11.741374 3.485128 8.892284 48 H 4.856232 7.842403 10.040284 3.488463 7.199247 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.520057 2.530806 0.000000 14 C 1.530699 3.899694 3.067915 0.000000 15 C 1.507002 2.880427 3.858199 2.488045 0.000000 16 C 3.171038 3.063779 1.393137 3.862198 4.489371 17 C 3.541659 3.664613 1.395375 3.579302 4.885265 18 C 3.669507 4.401288 5.874584 4.267440 2.215918 19 C 4.442845 4.372986 2.449217 4.875427 5.823863 20 C 4.716280 4.820085 2.436296 4.643595 6.140057 21 C 4.798669 2.529243 3.432144 6.006232 5.384725 22 C 3.914215 4.489165 6.154689 4.777220 2.434979 23 C 5.055181 5.077905 2.789943 5.175282 6.508502 24 C 4.935917 5.541420 7.011360 5.306241 3.583362 25 C 5.598211 3.471737 4.012764 6.513965 6.175299 26 C 6.157356 6.691126 8.309983 6.564092 4.720333 27 C 5.214326 5.781993 7.010297 5.352221 4.120677 28 C 7.350064 7.825138 9.412478 7.635545 5.970016 29 C 6.577105 7.061073 8.283011 6.617959 5.506418 30 C 7.530210 7.986241 9.400739 7.658887 6.298235 31 C 8.913863 9.322452 10.708517 8.970378 7.718612 32 H 1.095456 2.815515 2.635175 2.162195 2.118054 33 H 2.857973 1.092922 3.454301 4.178200 2.633798 34 H 2.720569 1.090066 2.898677 4.204957 3.016085 35 H 2.157289 4.159185 3.523919 1.090369 2.728185 36 H 2.170188 4.240185 2.699540 1.092437 3.442273 37 H 2.162968 4.697368 4.014532 1.092069 2.724490 38 H 3.225056 2.442233 2.695897 3.756332 3.746042 39 H 3.721826 3.918864 2.131423 3.557610 4.902526 40 H 5.163576 5.044021 3.425809 5.672600 6.474495 41 H 5.596007 5.740926 3.423491 5.335053 6.995183 42 H 4.941368 2.862582 3.749787 6.234483 5.516271 43 H 4.949678 5.347210 7.150618 5.826812 3.494811 44 H 6.458224 4.454670 4.800705 7.240624 7.035144 45 H 6.334908 6.869245 8.579229 6.860188 4.840889 46 H 4.563466 5.166556 6.154567 4.605411 3.714910 47 H 8.289815 8.737283 10.402398 8.606104 6.867351 48 H 7.047250 7.494799 8.532635 6.957064 6.143608 16 17 18 19 20 16 C 0.000000 17 C 2.372515 0.000000 18 C 6.624511 6.766029 0.000000 19 C 1.383675 2.788895 7.982463 0.000000 20 C 2.755009 1.391782 8.104565 2.427062 0.000000 21 C 3.394996 4.195788 6.844008 4.125557 4.816377 22 C 6.639126 7.242889 1.368139 7.993685 8.514681 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.898998 7.743043 1.474997 9.247836 9.114470 25 C 4.527850 4.169431 7.365608 5.127912 4.803200 26 C 9.115099 9.104220 2.508728 10.477574 10.471190 27 C 8.082063 7.508639 2.482250 9.381058 8.882719 28 C 10.308593 10.096288 3.779179 11.663058 11.475358 29 C 9.404232 8.678866 3.761690 10.685212 10.040858 30 C 10.438475 9.906810 4.267106 11.757772 11.281201 31 C 11.791808 11.131917 5.705549 13.095933 12.495384 32 H 2.764042 3.830453 4.316202 3.979245 4.793517 33 H 4.121997 4.472103 3.631363 5.449171 5.724151 34 H 2.942711 4.213790 4.647511 4.232420 5.214407 35 H 4.574248 3.785108 4.058067 5.594659 4.950641 36 H 3.412990 2.945406 5.332022 4.188512 3.798602 37 H 4.592683 4.580772 4.295310 5.549311 5.534440 38 H 3.968442 2.870967 4.904330 5.021764 4.184542 39 H 3.353083 1.083707 6.545747 3.872542 2.150235 40 H 2.153773 3.871438 8.645623 1.082586 3.412065 41 H 3.837989 2.167713 8.870523 3.398951 1.083164 42 H 3.325135 4.699147 7.065745 3.990030 5.210897 43 H 7.553104 8.277430 2.212198 8.898651 9.537214 44 H 5.402702 4.690339 8.109737 5.874976 5.208108 45 H 9.240987 9.497508 2.735851 10.605848 10.838474 46 H 7.309122 6.540191 2.667729 8.563913 7.904005 47 H 11.246862 11.131132 4.656919 12.609894 12.508636 48 H 9.742291 8.761522 4.632128 10.968208 10.089497 21 22 23 24 25 21 C 0.000000 22 C 6.814920 0.000000 23 C 4.762574 8.816465 0.000000 24 C 7.899826 2.538233 9.763690 0.000000 25 C 2.088677 7.687372 5.226514 8.133892 0.000000 26 C 8.985647 3.027858 11.067650 1.400670 9.300654 27 C 8.054656 3.765420 9.706154 1.400365 7.938795 28 C 10.054978 4.409330 12.168894 2.421337 10.166342 29 C 9.230064 4.947543 10.940324 2.420662 8.932989 30 C 10.165339 5.206677 12.111592 2.792281 9.999232 31 C 11.424067 6.621083 13.388482 4.230741 11.113281 32 H 4.774798 4.233516 4.826062 5.696568 5.926733 33 H 3.249319 3.803004 6.104449 4.653462 3.886817 34 H 2.645639 4.415166 5.193466 5.933267 4.133565 35 H 6.317842 4.859050 5.719950 4.845701 6.504877 36 H 5.992194 5.799845 4.319993 6.366728 6.458020 37 H 6.879296 4.684979 5.937881 5.333983 7.534761 38 H 3.772083 5.613359 5.072849 5.600871 3.255337 39 H 4.693320 7.213749 3.374146 7.351679 4.260226 40 H 4.573010 8.508064 2.162196 9.974877 5.821335 41 H 5.657005 9.384790 2.140186 9.782848 5.324203 42 H 1.081181 6.834378 4.883728 8.236829 3.149606 43 H 7.532312 1.079745 9.785382 2.942399 8.471189 44 H 3.132567 8.540009 5.761000 8.749204 1.080316 45 H 9.138042 2.733501 11.313524 2.160888 9.675531 46 H 7.405634 4.024602 8.792407 2.144887 7.173993 47 H 10.932591 5.075900 13.164973 3.406415 11.105737 48 H 9.555046 5.889521 11.091897 3.405840 9.031076 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385760 2.790924 0.000000 29 C 2.788960 1.386842 2.426464 0.000000 30 C 2.407722 2.408949 1.399765 1.398839 0.000000 31 C 3.722258 3.724439 2.455755 2.456698 1.438460 32 H 6.808266 6.144730 8.076392 7.523515 8.388891 33 H 5.760508 4.917495 6.853057 6.159319 7.024210 34 H 6.967806 6.392519 8.195910 7.711692 8.523420 35 H 6.165459 4.639995 7.103120 5.822109 6.956036 36 H 7.644300 6.331726 8.697816 7.564927 8.663203 37 H 6.465410 5.532829 7.557314 6.772867 7.691348 38 H 6.941298 5.232817 7.797618 6.318468 7.526725 39 H 8.742546 6.938335 9.626667 8.016579 9.304301 40 H 11.146369 10.215085 12.380320 11.546068 12.563438 41 H 11.163755 9.421704 12.094720 10.501238 11.793733 42 H 9.252927 8.554418 10.402773 9.785268 10.644381 43 H 2.922133 4.302877 4.253102 5.302108 5.281341 44 H 9.922075 8.409909 10.686302 9.294073 10.398776 45 H 1.084805 3.403079 2.134937 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396832 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150996 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348082 3.339767 0.000000 34 H 9.900864 2.572272 1.783363 0.000000 35 H 8.204480 3.061781 4.242450 4.689390 0.000000 36 H 9.946367 2.508470 4.738242 4.531344 1.778360 37 H 9.003856 2.491295 4.902253 4.834512 1.775070 38 H 8.704716 4.038026 2.551194 3.500764 3.436629 39 H 10.460702 4.280403 4.511958 4.671555 3.440662 40 H 13.928093 4.518461 6.127563 4.698524 6.484043 41 H 12.944122 5.765784 6.580100 6.222924 5.499939 42 H 11.950317 4.682634 3.642098 2.538436 6.704357 43 H 6.624275 5.171124 4.619719 5.177141 5.921568 44 H 11.423825 6.866489 4.775616 5.185165 7.119683 45 H 4.588546 6.831639 5.976287 6.978607 6.622357 46 H 4.604823 5.577357 4.406161 5.887876 3.796880 47 H 2.671639 8.955068 7.753239 9.039946 8.118722 48 H 2.672689 8.057865 6.640661 8.249668 6.050662 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948303 4.792831 0.000000 39 H 3.058457 4.609626 2.411440 0.000000 40 H 5.016287 6.225305 5.995519 4.955059 0.000000 41 H 4.446384 6.218229 4.747153 2.505786 4.295409 42 H 6.217136 6.996855 4.581962 5.353565 4.200200 43 H 6.845618 5.663558 6.590830 8.268693 9.346242 44 H 7.142192 8.295286 3.774008 4.624592 6.596626 45 H 7.947835 6.665769 7.467744 9.247823 11.186722 46 H 5.509344 4.938225 4.306020 5.913628 9.449621 47 H 9.680494 8.464465 8.834260 10.687383 13.290120 48 H 7.817121 7.195382 6.406426 7.993943 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137101 0.000000 43 H 10.426381 7.483037 0.000000 44 H 5.531135 4.165460 9.327003 0.000000 45 H 11.601980 9.282872 2.275932 10.376261 0.000000 46 H 8.397927 7.972799 4.767874 7.614345 4.292869 47 H 13.148673 11.233696 4.712724 11.635748 2.464319 48 H 10.445805 10.201599 6.321622 9.276817 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891414 0.0619907 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3179591044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2277 86. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 5 cycles NFock= 5 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 0.000000392 -0.000003168 -0.000001538 2 9 0.000000003 -0.000002309 -0.000001064 3 9 0.000000157 0.000001212 -0.000001114 4 8 0.000000076 0.000001396 0.000000643 5 7 0.000000383 -0.000000630 0.000002748 6 7 0.000000091 -0.000000309 -0.000001387 7 7 -0.000000577 0.000000303 0.000003382 8 7 -0.000000534 -0.000001261 0.000004231 9 7 0.000000084 0.000002934 0.000001253 10 6 -0.000000139 0.000000071 -0.000000387 11 6 0.000000161 -0.000000518 -0.000001739 12 6 -0.000000299 -0.000001349 0.000001055 13 6 0.000000183 0.000000315 -0.000000098 14 6 0.000000289 0.000001182 -0.000002705 15 6 -0.000000237 -0.000000866 -0.000001558 16 6 -0.000000055 -0.000000907 -0.000001058 17 6 0.000000072 0.000001797 -0.000000036 18 6 0.000000249 -0.000001189 -0.000000867 19 6 0.000000264 -0.000000570 -0.000000904 20 6 0.000000106 0.000002135 -0.000000443 21 6 -0.000000619 -0.000002098 0.000002929 22 6 -0.000000207 -0.000002373 -0.000001239 23 6 -0.000000122 0.000000835 -0.000001078 24 6 0.000000007 -0.000000289 -0.000000532 25 6 0.000000220 0.000000152 0.000003812 26 6 -0.000000299 -0.000001230 -0.000000472 27 6 -0.000000002 0.000001123 0.000000470 28 6 0.000000416 -0.000000186 -0.000000279 29 6 -0.000000082 0.000002165 0.000000245 30 6 -0.000000186 0.000001318 0.000000777 31 6 0.000000111 0.000001471 0.000000714 32 1 0.000000097 -0.000001400 -0.000002278 33 1 -0.000000169 -0.000001394 0.000001380 34 1 0.000000028 -0.000002401 0.000000549 35 1 0.000000121 0.000001860 -0.000002279 36 1 0.000000183 0.000001457 -0.000003014 37 1 0.000000259 0.000000624 -0.000003890 38 1 -0.000000066 0.000001385 0.000001458 39 1 -0.000000029 0.000002728 0.000000018 40 1 -0.000000004 -0.000001541 -0.000001500 41 1 0.000000072 0.000003285 -0.000000342 42 1 -0.000000060 -0.000003110 0.000002443 43 1 -0.000000050 -0.000003541 -0.000001153 44 1 -0.000000270 0.000001008 0.000005112 45 1 0.000000003 -0.000002265 -0.000001097 46 1 -0.000000049 0.000001855 0.000000125 47 1 -0.000000037 -0.000000909 -0.000000293 48 1 0.000000067 0.000003200 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005112 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000095 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= -1.36D-12 DEPred=-4.75D-11 R= 2.87D-02 Trust test= 2.87D-02 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.20504678D-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: 0.41653 0.58347 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 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92460 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 -0.00000 -0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 -0.00000 -0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A14 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 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1.89678 A36 1.98867 -0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 0.00000 0.00000 2.04822 A41 2.16028 0.00000 0.00000 -0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 -0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 A47 2.20615 -0.00000 -0.00000 -0.00000 -0.00000 2.20614 A48 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 A49 2.11543 0.00000 0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 -0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 0.00000 -0.00000 2.08930 A54 1.92664 -0.00000 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2.10428 A73 2.07444 -0.00000 -0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 -0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 -0.00000 -0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A78 2.08934 -0.00000 -0.00000 -0.00000 -0.00000 2.08934 A79 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A80 2.09015 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A81 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A82 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A83 2.09361 0.00000 -0.00000 0.00000 -0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 A85 3.14131 -0.00000 -0.00001 -0.00000 -0.00001 3.14131 D1 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D2 -3.13338 -0.00000 0.00000 0.00000 0.00000 -3.13338 D3 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D4 3.12557 -0.00000 -0.00001 0.00000 -0.00001 3.12557 D5 -2.88203 -0.00000 0.00000 -0.00000 -0.00000 -2.88203 D6 -0.80308 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0.00000 -0.00000 0.00000 0.00000 -2.94351 D43 1.25911 -0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 -0.00000 -0.00000 0.00000 0.00000 -0.83203 D46 -2.91260 -0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26081 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03556 -0.00000 -0.00000 0.00000 0.00000 -3.03555 D49 0.10956 -0.00000 -0.00000 0.00000 0.00000 0.10956 D50 1.19038 0.00000 -0.00000 0.00000 0.00000 1.19039 D51 -1.94769 0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92828 -0.00000 -0.00000 0.00000 0.00000 -0.92828 D53 2.21683 0.00000 -0.00000 0.00000 0.00000 2.21683 D54 1.10989 0.00000 -0.00000 0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 -0.00000 -0.00000 -1.05466 D58 3.12831 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D59 1.03374 0.00000 -0.00000 -0.00000 -0.00000 1.03373 D60 -3.12370 -0.00000 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-0.00000 0.00000 -0.00000 -0.00281 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 D85 0.00601 0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12533 0.00000 0.00001 -0.00000 0.00001 -3.12532 D87 3.13819 0.00000 -0.00000 0.00000 -0.00000 3.13819 D88 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00685 D89 -2.95281 0.00000 0.00006 0.00000 0.00006 -2.95276 D90 0.18914 0.00000 0.00006 0.00000 0.00006 0.18920 D91 0.19854 0.00000 0.00006 0.00000 0.00006 0.19860 D92 -2.94269 0.00000 0.00006 -0.00000 0.00006 -2.94263 D93 3.14054 0.00000 0.00000 -0.00000 0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.934226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571571 2.611214 2 9 0 -3.549523 -0.897129 1.751076 3 9 0 -6.947291 -0.978527 -1.464778 4 8 0 -0.786411 0.288442 -1.238364 5 7 0 -2.180527 2.002256 0.773489 6 7 0 1.563257 -1.046934 0.241366 7 7 0 -1.974249 2.736713 -0.338700 8 7 0 -3.798874 3.473453 0.762275 9 7 0 8.678229 0.816114 -1.719461 10 6 0 -1.504054 -0.188471 -0.127709 11 6 0 -0.870761 -1.550155 0.279578 12 6 0 -1.369836 0.828203 1.031398 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778383 -2.495459 -0.920799 15 6 0 0.492171 -1.365270 0.895441 16 6 0 -3.933657 -0.749686 0.462334 17 6 0 -3.426574 -0.254422 -1.801823 18 6 0 2.659913 -0.941221 1.072560 19 6 0 -5.271456 -0.949380 0.170834 20 6 0 -4.760805 -0.446788 -2.148059 21 6 0 -3.278478 2.444673 1.407137 22 6 0 2.403260 -1.186811 2.393779 23 6 0 -5.659417 -0.790781 -1.151151 24 6 0 3.963371 -0.574835 0.487432 25 6 0 -2.968137 3.607885 -0.299672 26 6 0 5.148917 -0.668141 1.227465 27 6 0 4.018642 -0.123128 -0.836927 28 6 0 6.363542 -0.309331 0.665081 29 6 0 5.229490 0.236619 -1.409431 30 6 0 6.405824 0.145860 -0.657929 31 6 0 7.664674 0.517220 -1.246619 32 1 0 -1.528608 -1.982813 1.041200 33 1 0 -0.322145 1.130793 1.103929 34 1 0 -1.694223 0.405378 1.982311 35 1 0 -0.109017 -2.071956 -1.670131 36 1 0 -1.764318 -2.646628 -1.366331 37 1 0 -0.385590 -3.463917 -0.603911 38 1 0 -1.010274 1.228976 -1.350744 39 1 0 -2.700459 0.008096 -2.562258 40 1 0 -5.980414 -1.215609 0.944457 41 1 0 -5.107675 -0.334445 -3.168013 42 1 0 -3.645438 1.993843 2.318754 43 1 0 3.080922 -1.154947 3.233784 44 1 0 -3.090151 4.364763 -1.060811 45 1 0 5.128713 -1.036411 2.247647 46 1 0 3.098645 -0.057562 -1.406035 47 1 0 7.280443 -0.384466 1.238734 48 1 0 5.271324 0.588719 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970446 3.352054 6.051194 2.988021 0.000000 6 N 2.561594 5.333122 8.680152 3.081196 4.857636 7 N 5.886847 4.478109 6.308900 2.866076 1.348681 8 N 7.036562 4.487972 5.890028 4.818899 2.187143 9 N 9.348777 12.825668 15.730304 9.491538 11.204209 10 C 3.804040 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567240 2.871540 6.372062 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828643 14 C 3.955743 4.168068 6.375925 2.801967 5.006602 15 C 1.746457 4.157711 7.814461 2.987082 4.300979 16 C 5.213297 1.352832 3.584427 3.724949 3.277723 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327769 5.673038 19 C 6.521845 2.337722 2.341901 4.861448 4.316155 20 C 7.363718 4.107708 2.351667 4.142936 4.603379 21 C 5.810720 3.370370 5.781555 4.225921 1.342661 22 C 1.716613 5.994382 10.117542 5.053992 5.814344 23 C 7.468289 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625237 11.091286 5.126796 6.668636 25 C 7.005983 4.983847 6.182743 4.081639 2.085677 26 C 4.704224 8.717194 12.396079 6.497960 7.813953 27 C 4.970672 8.035792 11.017149 4.839325 6.748362 28 C 6.078994 9.989682 13.496755 7.423089 8.851909 29 C 6.288891 9.399216 12.237387 6.018555 7.924075 30 C 6.759239 10.295633 13.424639 7.217027 8.900595 31 C 8.193568 11.693792 14.689941 8.454185 10.159436 32 H 2.793053 2.401402 6.053977 3.302403 4.046906 33 H 3.272986 3.866166 7.412156 2.532081 2.078995 34 H 3.201762 2.278625 6.433688 3.348215 2.061011 35 H 4.394179 4.992190 6.928185 2.493344 5.182821 36 H 4.823987 3.995739 5.445682 3.096339 5.134607 37 H 3.898094 4.705830 7.069241 3.826668 5.915917 38 H 5.159405 4.537554 6.335159 0.973319 2.545549 39 H 6.413112 4.488340 4.495939 2.344114 3.920996 40 H 6.937538 2.580948 2.606813 5.831342 4.982271 41 H 8.317334 5.190557 2.588443 4.773348 5.437260 42 H 5.662983 2.947741 5.835438 4.871911 2.129291 43 H 2.453563 6.799095 11.075769 6.086028 6.610887 44 H 7.964199 5.983747 6.602383 4.685631 3.126261 45 H 4.431680 8.693548 12.633896 6.992582 8.051809 46 H 4.896167 7.407454 10.088234 3.904036 6.071477 47 H 6.783163 10.854193 14.494492 8.465398 9.768462 48 H 7.114331 9.875753 12.356793 6.181910 8.235081 6 7 8 9 10 6 N 0.000000 7 N 5.212140 0.000000 8 N 7.032616 2.254814 0.000000 9 N 7.611742 10.911942 12.996098 0.000000 10 C 3.206489 2.970237 4.412251 10.354794 0.000000 11 C 2.485787 4.469586 5.834680 10.038854 1.555997 12 C 3.569779 2.425880 3.601389 10.417820 1.547634 13 C 4.644313 3.297045 4.152888 11.783491 1.531778 14 C 2.988667 5.398571 6.898117 10.051462 2.545149 15 C 1.294749 4.942934 6.468697 8.866098 2.533102 16 C 5.509378 4.078715 4.235922 12.894636 2.562437 17 C 5.449872 3.632749 4.539852 12.152328 2.550115 18 C 1.380113 6.082295 7.829531 6.863216 4.398397 19 C 6.835773 4.971769 4.698910 14.187455 3.855052 20 C 6.786994 4.601452 4.976309 13.505046 3.841220 21 C 6.082165 2.198692 1.321003 12.465579 3.526724 22 C 2.314747 6.482520 7.927568 7.765674 4.756226 23 C 7.360145 5.165632 5.030558 14.438600 4.321718 24 C 2.458449 6.848662 8.758802 5.388414 5.515470 25 C 6.518711 1.322225 1.354964 12.060167 4.072522 26 C 3.738026 8.048938 9.870774 4.831503 6.806512 27 C 2.836380 6.658953 8.752508 4.834542 5.568431 28 C 4.875072 8.933348 10.844058 3.508624 7.908362 29 C 4.220652 7.700051 9.833858 3.510803 6.867614 30 C 5.067736 8.777246 10.827082 2.596135 7.934676 31 C 6.472092 9.932739 12.007827 1.157675 9.263667 32 H 3.327948 4.937271 5.916312 10.937768 2.141638 33 H 3.006867 2.718382 4.206237 9.438076 2.157383 34 H 3.968787 3.301610 3.915499 11.020870 2.200229 35 H 2.738794 5.326829 7.091065 9.249814 2.805835 36 H 4.026968 5.484566 6.791596 11.007365 2.764861 37 H 3.217811 6.406402 7.851374 10.085432 3.493748 38 H 3.786508 2.055907 4.156779 9.704303 1.936180 39 H 5.210823 3.594015 4.926229 11.438433 2.719753 40 H 7.578242 5.772062 5.174902 15.036627 4.716179 41 H 7.525479 5.220669 5.626740 13.909465 4.717079 42 H 6.379057 3.225955 2.153001 13.021789 3.915763 43 H 3.357013 7.311799 8.652285 7.729784 5.766777 44 H 7.255090 2.101720 2.149503 12.309407 4.911041 45 H 4.091180 8.448534 10.111727 5.636387 7.096120 46 H 2.459717 5.889095 8.046453 5.656262 4.778713 47 H 5.841218 9.893401 11.741458 3.485127 8.892299 48 H 4.856239 7.842369 10.040257 3.488462 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885262 18 C 3.669506 4.401298 5.874585 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823866 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798660 2.529243 3.432124 6.006218 5.384728 22 C 3.914215 4.489166 6.154689 4.777221 2.434979 23 C 5.055181 5.077906 2.789943 5.175275 6.508503 24 C 4.935917 5.541435 7.011361 5.306236 3.583362 25 C 5.598205 3.471736 4.012751 6.513957 6.175298 26 C 6.157350 6.691160 8.309990 6.564071 4.720329 27 C 5.214331 5.781986 7.010291 5.352237 4.120681 28 C 7.350061 7.825171 9.412484 7.635527 5.970014 29 C 6.577110 7.061071 8.283007 6.617972 5.506420 30 C 7.530211 7.986257 9.400740 7.658884 6.298234 31 C 8.913864 9.322470 10.708518 8.970374 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178204 2.633802 34 H 2.720570 1.090066 2.898680 4.204958 3.016090 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699535 1.092437 3.442272 37 H 2.162967 4.697368 4.014529 1.092069 2.724489 38 H 3.225056 2.442234 2.695896 3.756334 3.746039 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941356 2.862580 3.749763 6.234464 5.516274 43 H 4.949678 5.347207 7.150617 5.826814 3.494812 44 H 6.458219 4.454669 4.800694 7.240616 7.035143 45 H 6.334897 6.869293 8.579237 6.860151 4.840881 46 H 4.563476 5.166525 6.154554 4.605448 3.714916 47 H 8.289810 8.737327 10.402407 8.606077 6.867348 48 H 7.047258 7.494784 8.532627 6.957089 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394973 4.195767 6.844027 4.125530 4.816353 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743038 1.474997 9.247840 9.114464 25 C 4.527837 4.169417 7.365619 5.127896 4.803183 26 C 9.115110 9.104219 2.508727 10.477583 10.471187 27 C 8.082061 7.508628 2.482250 9.381055 8.882709 28 C 10.308605 10.096286 3.779179 11.663066 11.475354 29 C 9.404231 8.678855 3.761690 10.685209 10.040848 30 C 10.438480 9.906804 4.267106 11.757775 11.281194 31 C 11.791813 11.131912 5.705548 13.095936 12.495377 32 H 2.764046 3.830455 4.316203 3.979250 4.793521 33 H 4.121998 4.472102 3.631377 5.449171 5.724150 34 H 2.942715 4.213792 4.647523 4.232424 5.214410 35 H 4.574241 3.785097 4.058064 5.594650 4.950629 36 H 3.412981 2.945403 5.332019 4.188501 3.798596 37 H 4.592680 4.580768 4.295304 5.549307 5.534435 38 H 3.968441 2.870966 4.904328 5.021763 4.184541 39 H 3.353083 1.083707 6.545739 3.872542 2.150234 40 H 2.153773 3.871438 8.645631 1.082586 3.412065 41 H 3.837989 2.167713 8.870516 3.398951 1.083164 42 H 3.325104 4.699122 7.065766 3.989995 5.210868 43 H 7.553111 8.277426 2.212197 8.898659 9.537212 44 H 5.402690 4.690325 8.109745 5.874960 5.208091 45 H 9.241002 9.497508 2.735849 10.605859 10.838472 46 H 7.309112 6.540175 2.667728 8.563904 7.903990 47 H 11.246877 11.131133 4.656919 12.609905 12.508634 48 H 9.742286 8.761509 4.632127 10.968202 10.089484 21 22 23 24 25 21 C 0.000000 22 C 6.814931 0.000000 23 C 4.762548 8.816469 0.000000 24 C 7.899851 2.538232 9.763689 0.000000 25 C 2.088677 7.687373 5.226497 8.133910 0.000000 26 C 8.985704 3.027861 11.067653 1.400670 9.300706 27 C 8.054649 3.765414 9.706148 1.400365 7.938777 28 C 10.055035 4.409331 12.168896 2.421337 10.166394 29 C 9.230063 4.947538 10.940317 2.420662 8.932978 30 C 10.165370 5.206674 12.111589 2.792281 9.999256 31 C 11.424100 6.621080 13.388479 4.230740 11.113307 32 H 4.774786 4.233518 4.826066 5.696569 5.926727 33 H 3.249326 3.803004 6.104449 4.653480 3.886818 34 H 2.645640 4.415171 5.193471 5.933283 4.133565 35 H 6.317832 4.859051 5.719938 4.845698 6.504869 36 H 5.992174 5.799845 4.319984 6.366725 6.458009 37 H 6.879284 4.684980 5.937876 5.333974 7.534753 38 H 3.772078 5.613350 5.072848 5.600872 3.255332 39 H 4.693305 7.213741 3.374146 7.351670 4.260215 40 H 4.572985 8.508076 2.162195 9.974884 5.821320 41 H 5.656982 9.384785 2.140186 9.782838 5.324187 42 H 1.081181 6.834394 4.883695 8.236857 3.149607 43 H 7.532321 1.079745 9.785386 2.942396 8.471186 44 H 3.132568 8.540007 5.760982 8.749220 1.080316 45 H 9.138122 2.733509 11.313528 2.160887 9.675604 46 H 7.405594 4.024594 8.792396 2.144887 7.173939 47 H 10.932667 5.075904 13.164977 3.406416 11.105808 48 H 9.555025 5.889514 11.091888 3.405840 9.031042 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144736 8.076388 7.523520 8.388892 33 H 5.760551 4.917486 6.853098 6.159316 7.024230 34 H 6.967841 6.392515 8.195943 7.711692 8.523437 35 H 6.165438 4.640013 7.103103 5.822125 6.956034 36 H 7.644280 6.331741 8.697799 7.564940 8.663201 37 H 6.465375 5.532850 7.557283 6.772883 7.691340 38 H 6.941315 5.232799 7.797634 6.318455 7.526729 39 H 8.742540 6.938321 9.626661 8.016566 9.304292 40 H 11.146382 10.215085 12.380332 11.546068 12.563444 41 H 11.163747 9.421691 12.094711 10.501224 11.793721 42 H 9.252986 8.554414 10.402832 9.785272 10.644414 43 H 2.922140 4.302866 4.253104 5.302098 5.281335 44 H 9.922125 8.409888 10.686354 9.294059 10.398798 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348103 3.339766 0.000000 34 H 9.900881 2.572270 1.783362 0.000000 35 H 8.204478 3.061781 4.242456 4.689392 0.000000 36 H 9.946364 2.508469 4.738245 4.531342 1.778360 37 H 9.003848 2.491295 4.902255 4.834512 1.775070 38 H 8.704721 4.038027 2.551193 3.500766 3.436630 39 H 10.460693 4.280405 4.511957 4.671558 3.440652 40 H 13.928099 4.518466 6.127564 4.698529 6.484035 41 H 12.944110 5.765788 6.580099 6.222928 5.499925 42 H 11.950353 4.682617 3.642105 2.538436 6.704342 43 H 6.624269 5.171127 4.619714 5.177142 5.921570 44 H 11.423851 6.866483 4.775617 5.185165 7.119676 45 H 4.588547 6.831627 5.976347 6.978655 6.622323 46 H 4.604824 5.577368 4.406123 5.887851 3.796923 47 H 2.671638 8.955061 7.753292 9.039989 8.118697 48 H 2.672689 8.057873 6.640643 8.249657 6.050690 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411439 0.000000 40 H 5.016276 6.225302 5.995518 4.955059 0.000000 41 H 4.446378 6.218223 4.747151 2.505785 4.295408 42 H 6.217109 6.996837 4.581957 5.353546 4.200165 43 H 6.845621 5.663563 6.590817 8.268684 9.346256 44 H 7.142183 8.295278 3.774004 4.624581 6.596610 45 H 7.947800 6.665712 7.467769 9.247818 11.186739 46 H 5.509379 4.938275 4.305979 5.913610 9.449614 47 H 9.680468 8.464421 8.834285 10.687379 13.290137 48 H 7.817147 7.195415 6.406402 7.993928 11.885774 41 42 43 44 45 41 H 0.000000 42 H 6.137073 0.000000 43 H 10.426377 7.483052 0.000000 44 H 5.531117 4.165460 9.326997 0.000000 45 H 11.601973 9.282954 2.275954 10.376334 0.000000 46 H 8.397912 7.972765 4.767860 7.614285 4.292868 47 H 13.148665 11.233774 4.712733 11.635820 2.464321 48 H 10.445790 10.201583 6.321609 9.276777 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891423 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184318321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1309 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2451 945. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000120 -0.000003024 -0.000001654 2 9 0.000000009 -0.000002318 -0.000001024 3 9 0.000000070 0.000001179 -0.000001156 4 8 0.000000001 0.000001382 0.000000492 5 7 -0.000000037 -0.000000988 0.000002437 6 7 0.000000067 -0.000000163 -0.000001112 7 7 -0.000000327 0.000000204 0.000003367 8 7 -0.000000347 -0.000001124 0.000004109 9 7 -0.000000019 0.000002662 0.000001244 10 6 -0.000000055 0.000000041 -0.000000158 11 6 0.000000106 -0.000000418 -0.000001702 12 6 -0.000000168 -0.000001303 0.000001026 13 6 0.000000016 0.000000308 -0.000000325 14 6 0.000000217 0.000001020 -0.000002777 15 6 0.000000030 -0.000001042 -0.000001503 16 6 0.000000061 -0.000000840 -0.000000906 17 6 0.000000084 0.000001824 -0.000000161 18 6 0.000000089 -0.000001098 -0.000000893 19 6 0.000000108 -0.000000602 -0.000001041 20 6 0.000000081 0.000002139 -0.000000506 21 6 -0.000000233 -0.000002005 0.000002896 22 6 0.000000011 -0.000002607 -0.000001232 23 6 0.000000046 0.000000881 -0.000000899 24 6 0.000000013 -0.000000292 -0.000000479 25 6 -0.000000139 0.000000103 0.000004152 26 6 -0.000000049 -0.000001105 -0.000000543 27 6 -0.000000008 0.000001214 0.000000165 28 6 0.000000067 -0.000000319 -0.000000109 29 6 -0.000000025 0.000002033 0.000000429 30 6 -0.000000047 0.000001214 0.000000481 31 6 0.000000043 0.000001943 0.000000831 32 1 0.000000119 -0.000001359 -0.000002225 33 1 -0.000000120 -0.000001348 0.000001429 34 1 -0.000000048 -0.000002448 0.000000556 35 1 0.000000166 0.000001905 -0.000002292 36 1 0.000000210 0.000001444 -0.000002995 37 1 0.000000259 0.000000648 -0.000003915 38 1 -0.000000063 0.000001454 0.000001523 39 1 0.000000023 0.000002759 0.000000068 40 1 0.000000048 -0.000001557 -0.000001423 41 1 0.000000072 0.000003294 -0.000000370 42 1 -0.000000182 -0.000003012 0.000002417 43 1 -0.000000012 -0.000003559 -0.000001178 44 1 -0.000000306 0.000001004 0.000005146 45 1 0.000000023 -0.000002247 -0.000001014 46 1 0.000000015 0.000001838 0.000000112 47 1 -0.000000006 -0.000000912 -0.000000202 48 1 0.000000014 0.000003197 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 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= 3.18D-12 DEPred=-5.93D-11 R=-5.36D-02 Trust test=-5.36D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.74011080D-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: 0.99925 0.00075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 -0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 -0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 0.00000 -0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 -0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 -0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 -0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 -0.00000 0.00000 0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 -0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 0.00000 0.00000 1.87851 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 -0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A36 1.98867 -0.00000 -0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 -0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 -0.00000 0.00000 0.00000 2.16028 A42 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A43 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 A44 2.09583 -0.00000 0.00000 -0.00000 -0.00000 2.09583 A45 2.00292 0.00000 -0.00000 0.00000 0.00000 2.00292 A46 2.07409 0.00000 -0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 -0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 -0.00000 0.00000 0.00000 2.11543 A50 2.12482 -0.00000 0.00000 -0.00000 -0.00000 2.12482 A51 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.394887D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571574 2.611214 2 9 0 -3.549525 -0.897129 1.751076 3 9 0 -6.947291 -0.978526 -1.464779 4 8 0 -0.786410 0.288440 -1.238363 5 7 0 -2.180524 2.002256 0.773488 6 7 0 1.563256 -1.046934 0.241366 7 7 0 -1.974244 2.736714 -0.338699 8 7 0 -3.798869 3.473456 0.762272 9 7 0 8.678226 0.816120 -1.719461 10 6 0 -1.504054 -0.188473 -0.127708 11 6 0 -0.870762 -1.550157 0.279579 12 6 0 -1.369835 0.828202 1.031399 13 6 0 -2.977507 -0.400397 -0.488772 14 6 0 -0.778384 -2.495461 -0.920798 15 6 0 0.492171 -1.365272 0.895441 16 6 0 -3.933658 -0.749686 0.462334 17 6 0 -3.426574 -0.254422 -1.801822 18 6 0 2.659912 -0.941222 1.072560 19 6 0 -5.271457 -0.949380 0.170834 20 6 0 -4.760805 -0.446788 -2.148059 21 6 0 -3.278476 2.444674 1.407134 22 6 0 2.403260 -1.186814 2.393779 23 6 0 -5.659417 -0.790781 -1.151151 24 6 0 3.963370 -0.574835 0.487432 25 6 0 -2.968131 3.607887 -0.299673 26 6 0 5.148917 -0.668141 1.227465 27 6 0 4.018640 -0.123127 -0.836927 28 6 0 6.363541 -0.309329 0.665080 29 6 0 5.229488 0.236621 -1.409430 30 6 0 6.405822 0.145862 -0.657930 31 6 0 7.664672 0.517224 -1.246620 32 1 0 -1.528609 -1.982814 1.041201 33 1 0 -0.322144 1.130791 1.103930 34 1 0 -1.694224 0.405377 1.982312 35 1 0 -0.109018 -2.071958 -1.670130 36 1 0 -1.764319 -2.646630 -1.366330 37 1 0 -0.385591 -3.463919 -0.603910 38 1 0 -1.010272 1.228975 -1.350744 39 1 0 -2.700459 0.008095 -2.562258 40 1 0 -5.980415 -1.215608 0.944457 41 1 0 -5.107674 -0.334444 -3.168013 42 1 0 -3.645438 1.993845 2.318751 43 1 0 3.080922 -1.154950 3.233784 44 1 0 -3.090141 4.364765 -1.060812 45 1 0 5.128713 -1.036411 2.247647 46 1 0 3.098643 -0.057561 -1.406035 47 1 0 7.280443 -0.384464 1.238733 48 1 0 5.271321 0.588722 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430968 0.000000 3 F 8.725210 4.679013 0.000000 4 O 4.541214 4.239943 6.293879 0.000000 5 N 4.970447 3.352056 6.051196 2.988021 0.000000 6 N 2.561594 5.333122 8.680151 3.081194 4.857634 7 N 5.886847 4.478112 6.308904 2.866075 1.348681 8 N 7.036564 4.487975 5.890031 4.818898 2.187143 9 N 9.348777 12.825667 15.730302 9.491536 11.204204 10 C 3.804040 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567241 2.871541 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828644 14 C 3.955742 4.168068 6.375925 2.801966 5.006602 15 C 1.746457 4.157712 7.814462 2.987081 4.300979 16 C 5.213298 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246553 9.936691 4.327768 5.673036 19 C 6.521846 2.337722 2.341901 4.861448 4.316157 20 C 7.363719 4.107707 2.351667 4.142936 4.603380 21 C 5.810723 3.370372 5.781556 4.225919 1.342661 22 C 1.716613 5.994383 10.117542 5.053991 5.814343 23 C 7.468290 3.589690 1.338742 4.991845 4.858805 24 C 3.983086 7.625237 11.091285 5.126795 6.668633 25 C 7.005984 4.983850 6.182749 4.081639 2.085677 26 C 4.704224 8.717195 12.396078 6.497958 7.813950 27 C 4.970672 8.035792 11.017148 4.839323 6.748357 28 C 6.078994 9.989683 13.496754 7.423087 8.851905 29 C 6.288891 9.399215 12.237385 6.018553 7.924070 30 C 6.759239 10.295633 13.424637 7.217024 8.900590 31 C 8.193568 11.693792 14.689939 8.454182 10.159431 32 H 2.793053 2.401402 6.053978 3.302403 4.046906 33 H 3.272986 3.866166 7.412156 2.532082 2.078995 34 H 3.201764 2.278625 6.433688 3.348215 2.061011 35 H 4.394179 4.992190 6.928185 2.493343 5.182821 36 H 4.823987 3.995739 5.445682 3.096339 5.134607 37 H 3.898093 4.705830 7.069242 3.826667 5.915918 38 H 5.159405 4.537555 6.335160 0.973319 2.545548 39 H 6.413112 4.488339 4.495939 2.344114 3.920996 40 H 6.937539 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190557 2.588443 4.773348 5.437261 42 H 5.662987 2.947742 5.835437 4.871910 2.129291 43 H 2.453563 6.799096 11.075770 6.086027 6.610886 44 H 7.964200 5.983751 6.602390 4.685630 3.126261 45 H 4.431680 8.693549 12.633896 6.992581 8.051807 46 H 4.896167 7.407453 10.088232 3.904033 6.071473 47 H 6.783164 10.854193 14.494492 8.465396 9.768458 48 H 7.114331 9.875752 12.356790 6.181908 8.235076 6 7 8 9 10 6 N 0.000000 7 N 5.212137 0.000000 8 N 7.032614 2.254814 0.000000 9 N 7.611742 10.911934 12.996090 0.000000 10 C 3.206488 2.970237 4.412251 10.354792 0.000000 11 C 2.485787 4.469586 5.834680 10.038854 1.555997 12 C 3.569778 2.425880 3.601389 10.417817 1.547634 13 C 4.644313 3.297048 4.152889 11.783490 1.531778 14 C 2.988668 5.398571 6.898117 10.051463 2.545149 15 C 1.294749 4.942933 6.468697 8.866098 2.533102 16 C 5.509378 4.078718 4.235925 12.894635 2.562437 17 C 5.449871 3.632752 4.539852 12.152326 2.550115 18 C 1.380113 6.082291 7.829529 6.863216 4.398396 19 C 6.835773 4.971773 4.698914 14.187454 3.855052 20 C 6.786994 4.601455 4.976310 13.505044 3.841220 21 C 6.082163 2.198692 1.321003 12.465573 3.526723 22 C 2.314747 6.482518 7.927568 7.765674 4.756226 23 C 7.360144 5.165636 5.030560 14.438598 4.321718 24 C 2.458449 6.848657 8.758798 5.388414 5.515469 25 C 6.518708 1.322225 1.354964 12.060157 4.072523 26 C 3.738026 8.048932 9.870770 4.831504 6.806511 27 C 2.836379 6.658946 8.752502 4.834542 5.568430 28 C 4.875072 8.933342 10.844053 3.508624 7.908361 29 C 4.220652 7.700044 9.833851 3.510803 6.867613 30 C 5.067736 8.777239 10.827076 2.596135 7.934674 31 C 6.472092 9.932731 12.007819 1.157675 9.263666 32 H 3.327948 4.937272 5.916314 10.937768 2.141638 33 H 3.006865 2.718382 4.206237 9.438073 2.157383 34 H 3.968788 3.301610 3.915499 11.020869 2.200229 35 H 2.738794 5.326828 7.091065 9.249815 2.805835 36 H 4.026968 5.484567 6.791597 11.007366 2.764861 37 H 3.217812 6.406403 7.851375 10.085434 3.493748 38 H 3.786506 2.055907 4.156778 9.704298 1.936180 39 H 5.210822 3.594017 4.926229 11.438430 2.719753 40 H 7.578242 5.772066 5.174906 15.036626 4.716180 41 H 7.525478 5.220672 5.626741 13.909463 4.717079 42 H 6.379056 3.225955 2.153002 13.021785 3.915763 43 H 3.357013 7.311797 8.652285 7.729784 5.766777 44 H 7.255086 2.101720 2.149503 12.309394 4.911042 45 H 4.091180 8.448529 10.111724 5.636387 7.096120 46 H 2.459716 5.889088 8.046447 5.656262 4.778711 47 H 5.841218 9.893395 11.741453 3.485127 8.892298 48 H 4.856238 7.842361 10.040249 3.488463 7.199238 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899695 3.067911 0.000000 15 C 1.507002 2.880430 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862193 4.489375 17 C 3.541657 3.664613 1.395375 3.579297 4.885261 18 C 3.669506 4.401298 5.874585 4.267437 2.215917 19 C 4.442845 4.372987 2.449217 4.875420 5.823867 20 C 4.716279 4.820086 2.436296 4.643588 6.140054 21 C 4.798660 2.529243 3.432124 6.006218 5.384728 22 C 3.914215 4.489166 6.154690 4.777221 2.434979 23 C 5.055181 5.077907 2.789943 5.175275 6.508503 24 C 4.935917 5.541434 7.011360 5.306236 3.583362 25 C 5.598206 3.471736 4.012754 6.513958 6.175297 26 C 6.157350 6.691159 8.309989 6.564071 4.720329 27 C 5.214331 5.781983 7.010290 5.352238 4.120681 28 C 7.350061 7.825169 9.412483 7.635527 5.970014 29 C 6.577110 7.061068 8.283005 6.617973 5.506420 30 C 7.530211 7.986255 9.400738 7.658884 6.298234 31 C 8.913864 9.322467 10.708517 8.970375 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857974 1.092922 3.454300 4.178203 2.633800 34 H 2.720570 1.090066 2.898679 4.204958 3.016092 35 H 2.157289 4.159188 3.523912 1.090369 2.728185 36 H 2.170188 4.240186 2.699536 1.092437 3.442272 37 H 2.162967 4.697368 4.014530 1.092069 2.724489 38 H 3.225056 2.442234 2.695897 3.756334 3.746038 39 H 3.721825 3.918865 2.131423 3.557605 4.902521 40 H 5.163578 5.044022 3.425809 5.672594 6.474501 41 H 5.596005 5.740927 3.423491 5.335046 6.995179 42 H 4.941356 2.862580 3.749761 6.234464 5.516274 43 H 4.949678 5.347208 7.150617 5.826814 3.494812 44 H 6.458220 4.454669 4.800697 7.240617 7.035141 45 H 6.334897 6.869292 8.579237 6.860151 4.840881 46 H 4.563476 5.166523 6.154552 4.605448 3.714916 47 H 8.289810 8.737325 10.402406 8.606078 6.867348 48 H 7.047258 7.494781 8.532625 6.957090 6.143613 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624517 6.766024 0.000000 19 C 1.383674 2.788894 7.982467 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394974 4.195766 6.844026 4.125532 4.816352 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612709 1.386834 1.385518 24 C 7.899003 7.743036 1.474997 9.247839 9.114463 25 C 4.527841 4.169419 7.365615 5.127901 4.803187 26 C 9.115110 9.104217 2.508727 10.477583 10.471186 27 C 8.082060 7.508626 2.482250 9.381054 8.882707 28 C 10.308604 10.096285 3.779179 11.663066 11.475353 29 C 9.404230 8.678853 3.761690 10.685208 10.040845 30 C 10.438479 9.906802 4.267106 11.757774 11.281192 31 C 11.791812 11.131910 5.705548 13.095935 12.495375 32 H 2.764047 3.830456 4.316203 3.979250 4.793522 33 H 4.121998 4.472102 3.631375 5.449172 5.724151 34 H 2.942715 4.213792 4.647524 4.232424 5.214410 35 H 4.574241 3.785097 4.058064 5.594650 4.950628 36 H 3.412981 2.945403 5.332019 4.188501 3.798596 37 H 4.592680 4.580768 4.295304 5.549307 5.534435 38 H 3.968442 2.870967 4.904326 5.021764 4.184542 39 H 3.353083 1.083707 6.545738 3.872541 2.150234 40 H 2.153773 3.871438 8.645632 1.082586 3.412065 41 H 3.837989 2.167713 8.870515 3.398951 1.083164 42 H 3.325104 4.699120 7.065766 3.989994 5.210866 43 H 7.553112 8.277426 2.212197 8.898660 9.537212 44 H 5.402694 4.690328 8.109741 5.874966 5.208097 45 H 9.241003 9.497507 2.735849 10.605860 10.838471 46 H 7.309111 6.540173 2.667728 8.563903 7.903988 47 H 11.246877 11.131131 4.656919 12.609905 12.508633 48 H 9.742284 8.761506 4.632127 10.968200 10.089482 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762548 8.816469 0.000000 24 C 7.899849 2.538232 9.763688 0.000000 25 C 2.088677 7.687371 5.226501 8.133904 0.000000 26 C 8.985702 3.027861 11.067652 1.400670 9.300700 27 C 8.054645 3.765414 9.706147 1.400365 7.938770 28 C 10.055032 4.409331 12.168895 2.421337 10.166387 29 C 9.230059 4.947538 10.940316 2.420662 8.932969 30 C 10.165365 5.206674 12.111588 2.792281 9.999248 31 C 11.424095 6.621080 13.388477 4.230741 11.113298 32 H 4.774787 4.233518 4.826067 5.696569 5.926728 33 H 3.249326 3.803002 6.104450 4.653478 3.886818 34 H 2.645640 4.415173 5.193470 5.933283 4.133565 35 H 6.317831 4.859051 5.719938 4.845698 6.504869 36 H 5.992174 5.799845 4.319984 6.366725 6.458011 37 H 6.879284 4.684980 5.937877 5.333975 7.534754 38 H 3.772077 5.613349 5.072849 5.600869 3.255332 39 H 4.693303 7.213741 3.374146 7.351668 4.260216 40 H 4.572987 8.508076 2.162195 9.974884 5.821325 41 H 5.656981 9.384785 2.140186 9.782837 5.324190 42 H 1.081181 6.834396 4.883694 8.236856 3.149607 43 H 7.532322 1.079745 9.785386 2.942396 8.471185 44 H 3.132568 8.540005 5.760989 8.749213 1.080316 45 H 9.138121 2.733509 11.313528 2.160887 9.675599 46 H 7.405589 4.024593 8.792394 2.144887 7.173932 47 H 10.932664 5.075905 13.164976 3.406416 11.105801 48 H 9.555020 5.889514 11.091886 3.405840 9.031032 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808260 6.144735 8.076388 7.523520 8.388892 33 H 5.760549 4.917483 6.853096 6.159313 7.024227 34 H 6.967841 6.392514 8.195943 7.711691 8.523436 35 H 6.165438 4.640014 7.103103 5.822125 6.956034 36 H 7.644280 6.331742 8.697799 7.564941 8.663201 37 H 6.465376 5.532851 7.557285 6.772885 7.691341 38 H 6.941312 5.232795 7.797631 6.318450 7.526724 39 H 8.742539 6.938319 9.626659 8.016563 9.304289 40 H 11.146382 10.215084 12.380332 11.546067 12.563443 41 H 11.163746 9.421689 12.094710 10.501221 11.793719 42 H 9.252986 8.554412 10.402831 9.785269 10.644412 43 H 2.922140 4.302866 4.253104 5.302098 5.281336 44 H 9.922118 8.409879 10.686345 9.294049 10.398787 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348100 3.339765 0.000000 34 H 9.900881 2.572271 1.783362 0.000000 35 H 8.204479 3.061781 4.242456 4.689392 0.000000 36 H 9.946365 2.508469 4.738244 4.531342 1.778360 37 H 9.003850 2.491295 4.902254 4.834513 1.775070 38 H 8.704716 4.038027 2.551193 3.500766 3.436630 39 H 10.460691 4.280405 4.511957 4.671558 3.440651 40 H 13.928098 4.518467 6.127564 4.698528 6.484035 41 H 12.944107 5.765788 6.580100 6.222927 5.499925 42 H 11.950350 4.682618 3.642106 2.538436 6.704341 43 H 6.624269 5.171127 4.619712 5.177144 5.921570 44 H 11.423839 6.866484 4.775616 5.185165 7.119675 45 H 4.588547 6.831627 5.976345 6.978655 6.622323 46 H 4.604824 5.577367 4.406120 5.887850 3.796924 47 H 2.671638 8.955062 7.753289 9.039989 8.118697 48 H 2.672689 8.057873 6.640640 8.249655 6.050691 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792832 0.000000 39 H 3.058458 4.609623 2.411440 0.000000 40 H 5.016275 6.225302 5.995519 4.955059 0.000000 41 H 4.446379 6.218224 4.747152 2.505785 4.295408 42 H 6.217108 6.996837 4.581955 5.353544 4.200165 43 H 6.845620 5.663562 6.590816 8.268684 9.346257 44 H 7.142185 8.295279 3.774003 4.624583 6.596617 45 H 7.947801 6.665712 7.467766 9.247817 11.186740 46 H 5.509379 4.938276 4.305975 5.913607 9.449613 47 H 9.680468 8.464422 8.834281 10.687377 13.290137 48 H 7.817148 7.195417 6.406397 7.993925 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137071 0.000000 43 H 10.426377 7.483055 0.000000 44 H 5.531122 4.165461 9.326994 0.000000 45 H 11.601972 9.282954 2.275954 10.376328 0.000000 46 H 8.397909 7.972762 4.767860 7.614277 4.292868 47 H 13.148663 11.233773 4.712733 11.635811 2.464321 48 H 10.445787 10.201579 6.321609 9.276766 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891421 0.0619906 0.0599762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3184179881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000084 -0.000002977 -0.000001685 2 9 0.000000052 -0.000002317 -0.000000995 3 9 0.000000109 0.000001154 -0.000001129 4 8 0.000000008 0.000001436 0.000000462 5 7 -0.000000100 -0.000001004 0.000002428 6 7 0.000000152 -0.000000295 -0.000001122 7 7 -0.000000277 0.000000298 0.000003159 8 7 -0.000000386 -0.000001358 0.000004179 9 7 0.000000065 0.000002448 0.000001199 10 6 0.000000013 0.000000005 -0.000000159 11 6 0.000000099 -0.000000426 -0.000001713 12 6 -0.000000058 -0.000001327 0.000001058 13 6 0.000000053 0.000000351 -0.000000365 14 6 0.000000194 0.000001031 -0.000002790 15 6 -0.000000047 -0.000000975 -0.000001421 16 6 0.000000022 -0.000000867 -0.000000854 17 6 0.000000034 0.000001834 -0.000000221 18 6 0.000000117 -0.000001082 -0.000000874 19 6 0.000000082 -0.000000626 -0.000001062 20 6 0.000000073 0.000002132 -0.000000479 21 6 -0.000000141 -0.000001797 0.000003065 22 6 -0.000000024 -0.000002559 -0.000001249 23 6 0.000000045 0.000000911 -0.000000942 24 6 -0.000000015 -0.000000281 -0.000000505 25 6 -0.000000281 0.000000023 0.000004178 26 6 -0.000000021 -0.000001043 -0.000000557 27 6 0.000000061 0.000001255 0.000000099 28 6 0.000000079 -0.000000291 -0.000000228 29 6 0.000000056 0.000001983 0.000000515 30 6 -0.000000004 0.000001201 0.000000426 31 6 -0.000000204 0.000002088 0.000000968 32 1 0.000000116 -0.000001353 -0.000002228 33 1 -0.000000138 -0.000001312 0.000001413 34 1 -0.000000047 -0.000002453 0.000000562 35 1 0.000000170 0.000001914 -0.000002288 36 1 0.000000211 0.000001439 -0.000003001 37 1 0.000000263 0.000000640 -0.000003916 38 1 -0.000000096 0.000001450 0.000001531 39 1 0.000000023 0.000002771 0.000000071 40 1 0.000000058 -0.000001567 -0.000001418 41 1 0.000000074 0.000003294 -0.000000358 42 1 -0.000000141 -0.000002983 0.000002384 43 1 0.000000009 -0.000003556 -0.000001156 44 1 -0.000000348 0.000000960 0.000005128 45 1 0.000000014 -0.000002263 -0.000000968 46 1 0.000000019 0.000001854 0.000000117 47 1 -0.000000029 -0.000000942 -0.000000198 48 1 0.000000004 0.000003180 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005128 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000137 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 Trust test= 0.00D+00 RLast= 6.59D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00301 0.00402 0.00611 0.00738 Eigenvalues --- 0.00895 0.01079 0.01298 0.01469 0.01518 Eigenvalues --- 0.01739 0.01836 0.01936 0.02094 0.02123 Eigenvalues --- 0.02150 0.02157 0.02186 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02229 0.02239 0.02258 Eigenvalues --- 0.02273 0.02281 0.02288 0.02317 0.02481 Eigenvalues --- 0.02509 0.02790 0.02836 0.03833 0.04070 Eigenvalues --- 0.04731 0.04907 0.05227 0.05526 0.05651 Eigenvalues --- 0.05724 0.05890 0.06142 0.06650 0.07138 Eigenvalues --- 0.07707 0.08184 0.08347 0.09298 0.12659 Eigenvalues --- 0.14675 0.15619 0.15935 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16012 0.16019 Eigenvalues --- 0.16064 0.16105 0.16207 0.16539 0.17474 Eigenvalues --- 0.17667 0.19650 0.21166 0.22037 0.22298 Eigenvalues --- 0.22646 0.23136 0.23468 0.24066 0.24116 Eigenvalues --- 0.24411 0.24691 0.24941 0.25011 0.25226 Eigenvalues --- 0.25746 0.25904 0.26079 0.26623 0.27815 Eigenvalues --- 0.28629 0.29117 0.29396 0.30457 0.31624 Eigenvalues --- 0.32784 0.33431 0.34029 0.34435 0.34502 Eigenvalues --- 0.34569 0.34579 0.34728 0.35017 0.35289 Eigenvalues --- 0.35473 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35704 0.35902 0.36043 0.36215 0.36372 Eigenvalues --- 0.37688 0.40217 0.41029 0.42336 0.42647 Eigenvalues --- 0.43066 0.44112 0.44902 0.45956 0.46669 Eigenvalues --- 0.46816 0.46859 0.47493 0.47557 0.47825 Eigenvalues --- 0.48110 0.49713 0.50295 0.51534 0.52845 Eigenvalues --- 0.53166 0.53884 0.56528 0.57639 0.62678 Eigenvalues --- 0.64732 0.71277 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.97286560D-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= 1.42732977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 -0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 -0.00000 0.00000 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0.00000 0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00001 -0.00001 3.14124 D123 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-8.981867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744513 -1.571472 2.611211 2 9 0 -3.549512 -0.897119 1.751067 3 9 0 -6.947277 -0.978587 -1.464788 4 8 0 -0.786421 0.288507 -1.238365 5 7 0 -2.180592 2.002268 0.773511 6 7 0 1.563279 -1.046899 0.241355 7 7 0 -1.974387 2.736717 -0.338696 8 7 0 -3.798997 3.473401 0.762342 9 7 0 8.678314 0.815930 -1.719461 10 6 0 -1.504057 -0.188428 -0.127715 11 6 0 -0.870743 -1.550106 0.279562 12 6 0 -1.369855 0.828242 1.031399 13 6 0 -2.977505 -0.400379 -0.488780 14 6 0 -0.778351 -2.495400 -0.920822 15 6 0 0.492185 -1.365209 0.895431 16 6 0 -3.933649 -0.749685 0.462325 17 6 0 -3.426573 -0.254417 -1.801831 18 6 0 2.659930 -0.941178 1.072555 19 6 0 -5.271444 -0.949405 0.170825 20 6 0 -4.760801 -0.446809 -2.148068 21 6 0 -3.278534 2.444651 1.407199 22 6 0 2.403264 -1.186729 2.393779 23 6 0 -5.659407 -0.790816 -1.151160 24 6 0 3.963399 -0.574831 0.487429 25 6 0 -2.968308 3.607850 -0.299640 26 6 0 5.148941 -0.668172 1.227466 27 6 0 4.018689 -0.123131 -0.836931 28 6 0 6.363579 -0.309406 0.665084 29 6 0 5.229551 0.236572 -1.409433 30 6 0 6.405880 0.145776 -0.657929 31 6 0 7.664745 0.517084 -1.246618 32 1 0 -1.528587 -1.982777 1.041179 33 1 0 -0.322173 1.130867 1.103911 34 1 0 -1.694209 0.405401 1.982316 35 1 0 -0.108990 -2.071883 -1.670150 36 1 0 -1.764284 -2.646579 -1.366356 37 1 0 -0.385545 -3.463854 -0.603940 38 1 0 -1.010326 1.229031 -1.350753 39 1 0 -2.700464 0.008113 -2.562268 40 1 0 -5.980398 -1.215646 0.944448 41 1 0 -5.107672 -0.334474 -3.168023 42 1 0 -3.645439 1.993820 2.318837 43 1 0 3.080920 -1.154850 3.233788 44 1 0 -3.090383 4.364711 -1.060786 45 1 0 5.128721 -1.036440 2.247649 46 1 0 3.098696 -0.057539 -1.406043 47 1 0 7.280477 -0.384571 1.238739 48 1 0 5.271400 0.588665 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430942 0.000000 3 F 8.725189 4.679014 0.000000 4 O 4.541202 4.239939 6.293882 0.000000 5 N 4.970412 3.352014 6.051179 2.988032 0.000000 6 N 2.561595 5.333131 8.680159 3.081228 4.857692 7 N 5.886837 4.478045 6.308819 2.866078 1.348680 8 N 7.036515 4.487902 5.889989 4.818921 2.187142 9 N 9.348775 12.825709 15.730361 9.491619 11.204381 10 C 3.804023 2.866348 5.660456 1.405707 2.463546 11 C 2.836564 3.125303 6.347729 2.385731 3.818252 12 C 3.567209 2.871532 6.372066 2.404899 1.449875 13 C 4.983455 2.364500 4.128681 2.416049 2.828633 14 C 3.955757 4.168071 6.375913 2.801970 5.006601 15 C 1.746458 4.157708 7.814455 2.987088 4.300989 16 C 5.213276 1.352832 3.584427 3.724948 3.277697 17 C 6.213497 3.612654 3.610177 2.753664 3.643828 18 C 2.536444 6.246557 9.936696 4.327795 5.673090 19 C 6.521824 2.337723 2.341901 4.861448 4.316129 20 C 7.363701 4.107707 2.351667 4.142940 4.603377 21 C 5.810662 3.370326 5.781570 4.225943 1.342661 22 C 1.716612 5.994372 10.117534 5.053996 5.814353 23 C 7.468269 3.589691 1.338742 4.991847 4.858789 24 C 3.983085 7.625253 11.091305 5.126842 6.668726 25 C 7.005960 4.983768 6.182651 4.081651 2.085676 26 C 4.704219 8.717204 12.396091 6.498005 7.814050 27 C 4.970674 8.035823 11.017187 4.839387 6.748476 28 C 6.078990 9.989701 13.496779 7.423147 8.852031 29 C 6.288892 9.399253 12.237435 6.018627 7.924212 30 C 6.759237 10.295664 13.424679 7.217095 8.900735 31 C 8.193566 11.693829 14.689991 8.454260 10.159594 32 H 2.793055 2.401402 6.053963 3.302403 4.046893 33 H 3.272981 3.866168 7.412154 2.532066 2.078996 34 H 3.201703 2.278635 6.433713 3.348213 2.061010 35 H 4.394193 4.992193 6.928177 2.493349 5.182829 36 H 4.823998 3.995744 5.445668 3.096341 5.134600 37 H 3.898119 4.705834 7.069225 3.826671 5.915916 38 H 5.159402 4.537539 6.335138 0.973319 2.545568 39 H 6.413099 4.488339 4.495938 2.344121 3.921013 40 H 6.937517 2.580950 2.606812 5.831342 4.982240 41 H 8.317317 5.190556 2.588444 4.773352 5.437265 42 H 5.662902 2.947726 5.835508 4.871936 2.129291 43 H 2.453563 6.799081 11.075758 6.086029 6.610890 44 H 7.964186 5.983658 6.602248 4.685639 3.126260 45 H 4.431672 8.693545 12.633894 6.992616 8.051888 46 H 4.896171 7.407490 10.088279 3.904100 6.071585 47 H 6.783158 10.854208 14.494513 8.465454 9.768586 48 H 7.114334 9.875799 12.356855 6.181989 8.235231 6 7 8 9 10 6 N 0.000000 7 N 5.212225 0.000000 8 N 7.032676 2.254815 0.000000 9 N 7.611745 10.912194 12.996338 0.000000 10 C 3.206514 2.970218 4.412250 10.354857 0.000000 11 C 2.485787 4.469577 5.834670 10.038860 1.555997 12 C 3.569817 2.425880 3.601387 10.417921 1.547635 13 C 4.644330 3.296990 4.152870 11.783552 1.531777 14 C 2.988652 5.398557 6.898110 10.051430 2.545149 15 C 1.294750 4.942959 6.468702 8.866100 2.533106 16 C 5.509390 4.078645 4.235871 12.894687 2.562436 17 C 5.449887 3.632697 4.539858 12.152396 2.550116 18 C 1.380113 6.082387 7.829590 6.863216 4.398416 19 C 6.835782 4.971689 4.698852 14.187506 3.855051 20 C 6.787005 4.601387 4.976304 13.505111 3.841220 21 C 6.082208 2.198692 1.321003 12.465751 3.526732 22 C 2.314747 6.482567 7.927575 7.765670 4.756227 23 C 7.360154 5.165555 5.030523 14.438658 4.321718 24 C 2.458451 6.848806 8.758913 5.388414 5.515504 25 C 6.518792 1.322224 1.354964 12.060453 4.072508 26 C 3.738024 8.049095 9.870895 4.831503 6.806544 27 C 2.836387 6.659124 8.752653 4.834542 5.568480 28 C 4.875072 8.933539 10.844217 3.508623 7.908404 29 C 4.220658 7.700255 9.834040 3.510803 6.867670 30 C 5.067738 8.777457 10.827270 2.596135 7.934728 31 C 6.472094 9.932974 12.008044 1.157675 9.263726 32 H 3.327945 4.937248 5.916282 10.937766 2.141636 33 H 3.006924 2.718397 4.206239 9.438187 2.157381 34 H 3.968796 3.301610 3.915494 11.020931 2.200232 35 H 2.738782 5.326829 7.091075 9.249789 2.805837 36 H 4.026957 5.484533 6.791580 11.007339 2.764860 37 H 3.217781 6.406392 7.851362 10.085360 3.493748 38 H 3.786569 2.055917 4.156809 9.704449 1.936177 39 H 5.210841 3.593987 4.926259 11.438509 2.719755 40 H 7.578250 5.771979 5.174826 15.036673 4.716178 41 H 7.525489 5.220611 5.626750 13.909535 4.717080 42 H 6.379078 3.225955 2.153002 13.021911 3.915781 43 H 3.357013 7.311844 8.652284 7.729778 5.766774 44 H 7.255181 2.101720 2.149503 12.309749 4.911021 45 H 4.091174 8.448671 10.111823 5.636386 7.096142 46 H 2.459728 5.889251 8.046590 5.656263 4.778764 47 H 5.841216 9.893596 11.741620 3.485125 8.892339 48 H 4.856247 7.842586 10.040461 3.488463 7.199303 11 12 13 14 15 11 C 0.000000 12 C 2.543798 0.000000 13 C 2.520053 2.530809 0.000000 14 C 1.530698 3.899697 3.067906 0.000000 15 C 1.507002 2.880435 3.858198 2.488045 0.000000 16 C 3.171036 3.063779 1.393136 3.862191 4.489372 17 C 3.541649 3.664619 1.395375 3.579283 4.885259 18 C 3.669507 4.401329 5.874598 4.267427 2.215918 19 C 4.442841 4.372987 2.449217 4.875415 5.823862 20 C 4.716271 4.820092 2.436296 4.643573 6.140050 21 C 4.798657 2.529241 3.432135 6.006221 5.384725 22 C 3.914215 4.489166 6.154687 4.777224 2.434979 23 C 5.055174 5.077910 2.789944 5.175264 6.508498 24 C 4.935920 5.541490 7.011389 5.306219 3.583363 25 C 5.598193 3.471735 4.012700 6.513942 6.175316 26 C 6.157347 6.691217 8.310014 6.564045 4.720326 27 C 5.214342 5.782055 7.010335 5.352223 4.120687 28 C 7.350060 7.825243 9.412520 7.635498 5.970012 29 C 6.577120 7.061153 8.283059 6.617953 5.506426 30 C 7.530215 7.986340 9.400787 7.658858 6.298236 31 C 8.913869 9.322563 10.708574 8.970345 7.718615 32 H 1.095456 2.815514 2.635170 2.162193 2.118054 33 H 2.857988 1.092921 3.454298 4.178212 2.633826 34 H 2.720565 1.090066 2.898697 4.204955 3.016074 35 H 2.157289 4.159191 3.523909 1.090369 2.728187 36 H 2.170187 4.240186 2.699529 1.092437 3.442273 37 H 2.162967 4.697370 4.014523 1.092069 2.724488 38 H 3.225060 2.442241 2.695880 3.756333 3.746060 39 H 3.721818 3.918875 2.131424 3.557589 4.902521 40 H 5.163575 5.044021 3.425809 5.672591 6.474497 41 H 5.595995 5.740934 3.423491 5.335028 6.995175 42 H 4.941355 2.862578 3.749805 6.234474 5.516257 43 H 4.949678 5.347202 7.150612 5.826820 3.494812 44 H 6.458203 4.454668 4.800626 7.240594 7.035166 45 H 6.334887 6.869337 8.579250 6.860122 4.840873 46 H 4.563493 5.166592 6.154602 4.605443 3.714927 47 H 8.289806 8.737399 10.402440 8.606045 6.867344 48 H 7.047273 7.494874 8.532690 6.957073 6.143622 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624525 6.766037 0.000000 19 C 1.383674 2.788894 7.982473 0.000000 20 C 2.755008 1.391783 8.104571 2.427061 0.000000 21 C 3.394959 4.195802 6.844061 4.125522 4.816387 22 C 6.639126 7.242883 1.368139 7.993684 8.514675 23 C 2.362893 2.386764 8.612716 1.386835 1.385518 24 C 7.899024 7.743066 1.474997 9.247858 9.114489 25 C 4.527758 4.169375 7.365707 5.127802 4.803122 26 C 9.115126 9.104245 2.508726 10.477595 10.471209 27 C 8.082099 7.508675 2.482250 9.381091 8.882753 28 C 10.308631 10.096325 3.779178 11.663089 11.475388 29 C 9.404277 8.678913 3.761690 10.685254 10.040903 30 C 10.438519 9.906856 4.267105 11.757812 11.281243 31 C 11.791859 11.131973 5.705548 13.095981 12.495436 32 H 2.764039 3.830443 4.316200 3.979240 4.793507 33 H 4.121999 4.472098 3.631431 5.449171 5.724147 34 H 2.942735 4.213812 4.647523 4.232447 5.214434 35 H 4.574241 3.785087 4.058059 5.594647 4.950618 36 H 3.412979 2.945384 5.332011 4.188495 3.798576 37 H 4.592676 4.580752 4.295282 5.549299 5.534416 38 H 3.968424 2.870948 4.904386 5.021744 4.184521 39 H 3.353084 1.083707 6.545756 3.872541 2.150233 40 H 2.153774 3.871438 8.645635 1.082586 3.412064 41 H 3.837988 2.167713 8.870525 3.398951 1.083164 42 H 3.325135 4.699189 7.065770 3.990040 5.210944 43 H 7.553102 8.277422 2.212197 8.898647 9.537206 44 H 5.402593 4.690257 8.109852 5.874838 5.207994 45 H 9.241005 9.497522 2.735846 10.605857 10.838480 46 H 7.309155 6.540226 2.667730 8.563947 7.904039 47 H 11.246900 11.131170 4.656918 12.609924 12.508666 48 H 9.742342 8.761578 4.632129 10.968258 10.089552 21 22 23 24 25 21 C 0.000000 22 C 6.814917 0.000000 23 C 4.762563 8.816462 0.000000 24 C 7.899927 2.538230 9.763709 0.000000 25 C 2.088677 7.687411 5.226410 8.134056 0.000000 26 C 8.985783 3.027858 11.067668 1.400670 9.300869 27 C 8.054755 3.765412 9.706187 1.400365 7.938956 28 C 10.055143 4.409328 12.168923 2.421337 10.166598 29 C 9.230197 4.947535 10.940367 2.420661 8.933199 30 C 10.165503 5.206671 12.111632 2.792280 9.999486 31 C 11.424256 6.621076 13.388530 4.230740 11.113569 32 H 4.774768 4.233518 4.826053 5.696566 5.926695 33 H 3.249320 3.803027 6.104448 4.653556 3.886829 34 H 2.645635 4.415141 5.193495 5.933302 4.133562 35 H 6.317845 4.859057 5.719931 4.845686 6.504872 36 H 5.992177 5.799847 4.319970 6.366712 6.457975 37 H 6.879280 4.684984 5.937861 5.333935 7.534738 38 H 3.772108 5.613378 5.072827 5.600962 3.255352 39 H 4.693352 7.213743 3.374145 7.351704 4.260204 40 H 4.572962 8.508066 2.162195 9.974899 5.821216 41 H 5.657025 9.384782 2.140186 9.782864 5.324135 42 H 1.081181 6.834348 4.883763 8.236895 3.149607 43 H 7.532296 1.079745 9.785377 2.942393 8.471221 44 H 3.132568 8.540062 5.760860 8.749393 1.080316 45 H 9.138178 2.733507 11.313529 2.160887 9.675743 46 H 7.405697 4.024592 8.792442 2.144887 7.174102 47 H 10.932776 5.075902 13.165001 3.406416 11.106018 48 H 9.555176 5.889512 11.091950 3.405840 9.031282 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407721 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455753 2.456699 1.438460 32 H 6.808250 6.144742 8.076379 7.523526 8.388890 33 H 5.760633 4.917566 6.853191 6.159407 7.024327 34 H 6.967859 6.392551 8.195975 7.711739 8.523481 35 H 6.165421 4.640002 7.103083 5.822109 6.956014 36 H 7.644258 6.331734 8.697775 7.564928 8.663180 37 H 6.465324 5.532811 7.557224 6.772834 7.691281 38 H 6.941409 5.232909 7.797747 6.318582 7.526855 39 H 8.742574 6.938374 9.626708 8.016630 9.304352 40 H 11.146390 10.215118 12.380351 11.546109 12.563477 41 H 11.163771 9.421736 12.094748 10.501281 11.793773 42 H 9.253021 8.554484 10.402893 9.785364 10.644501 43 H 2.922138 4.302861 4.253101 5.302091 5.281329 44 H 9.922322 8.410097 10.686599 9.294320 10.399072 45 H 1.084805 3.403078 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797994 0.000000 33 H 8.348208 3.339783 0.000000 34 H 9.900935 2.572269 1.783362 0.000000 35 H 8.204456 3.061781 4.242461 4.689388 0.000000 36 H 9.946341 2.508467 4.738249 4.531345 1.778360 37 H 9.003782 2.491294 4.902268 4.834507 1.775070 38 H 8.704859 4.038025 2.551190 3.500773 3.436634 39 H 10.460763 4.280394 4.511953 4.671577 3.440639 40 H 13.928139 4.518459 6.127566 4.698550 6.484034 41 H 12.944172 5.765772 6.580095 6.222952 5.499912 42 H 11.950459 4.682606 3.642091 2.538428 6.704359 43 H 6.624263 5.171127 4.619731 5.177106 5.921578 44 H 11.424165 6.866445 4.775631 5.185162 7.119674 45 H 4.588546 6.831609 5.976421 6.978660 6.622304 46 H 4.604825 5.577382 4.406191 5.887888 3.796918 47 H 2.671637 8.955049 7.753387 9.040020 8.118675 48 H 2.672689 8.057884 6.640734 8.249713 6.050676 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792833 0.000000 39 H 3.058436 4.609605 2.411426 0.000000 40 H 5.016273 6.225297 5.995499 4.955059 0.000000 41 H 4.446355 6.218201 4.747132 2.505784 4.295408 42 H 6.217128 6.996837 4.581988 5.353615 4.200196 43 H 6.845624 5.663570 6.590842 8.268685 9.346243 44 H 7.142135 8.295257 3.774018 4.624547 6.596478 45 H 7.947773 6.665660 7.467848 9.247840 11.186732 46 H 5.509381 4.938248 4.306086 5.913665 9.449654 47 H 9.680439 8.464357 8.834398 10.687424 13.290150 48 H 7.817139 7.195368 6.406537 7.994004 11.885827 41 42 43 44 45 41 H 0.000000 42 H 6.137158 0.000000 43 H 10.426372 7.482991 0.000000 44 H 5.531025 4.165461 9.327052 0.000000 45 H 11.601982 9.282965 2.275957 10.376505 0.000000 46 H 8.397960 7.972839 4.767854 7.614473 4.292868 47 H 13.148699 11.233832 4.712731 11.636074 2.464323 48 H 10.445860 10.201696 6.321602 9.277060 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891475 0.0619896 0.0599758 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3170839006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000002 -0.000002 0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2518 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3138 2897. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000002812 -0.000001624 2 9 -0.000000063 -0.000002366 -0.000000822 3 9 0.000000041 0.000001195 -0.000001209 4 8 -0.000000009 0.000001019 0.000000310 5 7 0.000000079 -0.000001393 0.000002797 6 7 -0.000000067 -0.000000036 -0.000000898 7 7 -0.000000330 0.000000182 0.000003555 8 7 0.000000167 -0.000000664 0.000003910 9 7 -0.000000223 0.000002920 0.000001373 10 6 0.000000091 0.000000016 0.000000103 11 6 0.000000002 -0.000000174 -0.000001417 12 6 -0.000000114 -0.000001298 0.000000947 13 6 -0.000000189 0.000000265 -0.000000528 14 6 0.000000247 0.000000918 -0.000002820 15 6 0.000000372 -0.000001253 -0.000001878 16 6 0.000000097 -0.000000603 -0.000000874 17 6 -0.000000047 0.000001848 -0.000000379 18 6 -0.000000092 -0.000000882 -0.000000926 19 6 -0.000000144 -0.000000647 -0.000001252 20 6 0.000000141 0.000002129 -0.000000494 21 6 -0.000000480 -0.000002257 0.000002219 22 6 0.000000134 -0.000003080 -0.000001168 23 6 0.000000206 0.000000854 -0.000000607 24 6 -0.000000083 -0.000000270 -0.000000541 25 6 -0.000000679 0.000000304 0.000004325 26 6 0.000000219 -0.000001061 -0.000000566 27 6 0.000000025 0.000001202 -0.000000035 28 6 -0.000000189 -0.000000403 -0.000000056 29 6 0.000000039 0.000001946 0.000000634 30 6 0.000000081 0.000001391 0.000000364 31 6 0.000000083 0.000001615 0.000000675 32 1 0.000000235 -0.000001370 -0.000002164 33 1 0.000000080 -0.000001474 0.000001556 34 1 -0.000000115 -0.000002448 0.000000502 35 1 0.000000234 0.000001941 -0.000002353 36 1 0.000000273 0.000001440 -0.000002968 37 1 0.000000265 0.000000680 -0.000003945 38 1 -0.000000061 0.000001528 0.000001553 39 1 0.000000150 0.000002806 0.000000142 40 1 0.000000116 -0.000001549 -0.000001349 41 1 0.000000071 0.000003292 -0.000000381 42 1 -0.000000265 -0.000002967 0.000002385 43 1 0.000000002 -0.000003499 -0.000001201 44 1 -0.000000264 0.000001034 0.000005259 45 1 0.000000067 -0.000002237 -0.000000968 46 1 0.000000040 0.000001855 0.000000097 47 1 0.000000003 -0.000000896 -0.000000139 48 1 -0.000000047 0.000003258 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005259 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000191 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 237 238 DE= 8.78D-11 DEPred=-8.98D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24545 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.52278831D-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= 1.48314125D-03 Quartic linear search produced a step of -0.74850. Iteration 1 RMS(Cart)= 0.00006207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 0.00000 -0.00000 2.63009 R31 2.04791 0.00000 -0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87721 -0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26543 0.00000 0.00000 -0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90935 0.00000 0.00000 -0.00000 0.00000 1.90935 A14 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 -0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 -0.00000 0.00000 1.85793 A18 1.91948 0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 -0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 0.00000 0.00000 1.91216 A27 2.13407 0.00000 0.00000 -0.00000 0.00000 2.13407 A28 2.11403 -0.00000 -0.00000 0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 -0.00000 -0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 0.00000 0.00000 1.89678 A36 1.98867 0.00000 0.00000 0.00000 0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 -0.00000 -0.00000 0.00000 0.00000 2.17960 A39 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 -0.00000 -0.00000 -0.00000 -0.00000 2.16028 A42 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 -0.00000 -0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 -0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 -0.00000 0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 -0.00000 -0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 -0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 -0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11125 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 0.00000 0.00000 -0.00000 0.00000 2.06734 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00273 -0.00000 -0.00000 0.00000 -0.00000 2.00273 A67 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A68 2.15610 0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 0.00000 0.00000 2.09870 A71 2.07817 -0.00000 -0.00000 -0.00000 -0.00000 2.07816 A72 2.10428 0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 0.00000 -0.00000 0.00000 0.00000 2.07444 A74 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A75 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A76 2.10435 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A77 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A78 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A79 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A80 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A81 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A82 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A83 2.09361 -0.00000 -0.00000 0.00000 0.00000 2.09361 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14131 -0.00000 -0.00001 0.00000 -0.00000 3.14131 D1 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D2 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D3 -0.00673 0.00000 0.00000 0.00000 0.00001 -0.00672 D4 3.12557 -0.00000 -0.00000 0.00001 0.00001 3.12557 D5 -2.88207 0.00000 0.00003 0.00001 0.00004 -2.88203 D6 -0.80311 -0.00000 0.00003 0.00001 0.00004 -0.80307 D7 1.32068 -0.00000 0.00002 0.00001 0.00004 1.32071 D8 3.02903 0.00000 0.00001 0.00000 0.00001 3.02904 D9 0.01517 0.00000 0.00000 -0.00000 0.00000 0.01517 D10 -1.02206 -0.00000 -0.00003 -0.00000 -0.00003 -1.02209 D11 1.05280 -0.00000 -0.00003 -0.00000 -0.00003 1.05278 D12 3.12419 -0.00000 -0.00003 -0.00000 -0.00003 3.12417 D13 1.96266 -0.00000 -0.00002 0.00000 -0.00002 1.96264 D14 -2.24567 -0.00000 -0.00002 0.00000 -0.00001 -2.24568 D15 -0.17428 -0.00000 -0.00002 0.00000 -0.00001 -0.17429 D16 -0.02115 -0.00000 -0.00000 0.00000 -0.00000 -0.02115 D17 3.12576 0.00000 0.00000 0.00000 0.00000 3.12576 D18 -3.01886 -0.00000 -0.00001 -0.00000 -0.00001 -3.01888 D19 0.12805 -0.00000 -0.00001 -0.00000 -0.00001 0.12804 D20 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D21 3.13556 -0.00000 -0.00001 0.00000 -0.00000 3.13556 D22 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00121 D23 -3.13416 0.00000 0.00001 -0.00001 0.00000 -3.13416 D24 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D25 3.13131 -0.00000 -0.00000 0.00000 -0.00000 3.13131 D26 0.01681 0.00000 0.00000 -0.00000 0.00000 0.01682 D27 -3.13040 -0.00000 -0.00000 0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13985 0.00000 0.00000 -0.00000 0.00000 3.13985 D30 -0.90952 0.00000 0.00000 0.00001 0.00001 -0.90951 D31 1.23911 -0.00000 -0.00000 0.00001 0.00001 1.23912 D32 -2.99362 -0.00000 -0.00000 0.00001 0.00001 -2.99361 D33 -2.97548 -0.00000 0.00000 0.00001 0.00001 -2.97547 D34 -0.82685 -0.00000 -0.00000 0.00001 0.00001 -0.82684 D35 1.22360 -0.00000 -0.00000 0.00001 0.00001 1.22361 D36 1.18433 0.00000 0.00000 0.00001 0.00001 1.18434 D37 -2.95022 -0.00000 -0.00000 0.00001 0.00001 -2.95021 D38 -0.89977 -0.00000 -0.00000 0.00001 0.00001 -0.89976 D39 1.29238 -0.00000 -0.00002 -0.00000 -0.00002 1.29236 D40 -0.78818 -0.00000 -0.00002 -0.00000 -0.00002 -0.78820 D41 -2.89795 0.00000 -0.00002 -0.00000 -0.00002 -2.89798 D42 -2.94348 -0.00000 -0.00002 -0.00000 -0.00002 -2.94350 D43 1.25914 -0.00000 -0.00002 -0.00000 -0.00002 1.25912 D44 -0.85063 -0.00000 -0.00002 -0.00000 -0.00002 -0.85066 D45 -0.83201 -0.00000 -0.00002 -0.00000 -0.00002 -0.83203 D46 -2.91257 -0.00000 -0.00002 -0.00000 -0.00002 -2.91259 D47 1.26084 0.00000 -0.00002 -0.00000 -0.00002 1.26082 D48 -3.03555 -0.00000 -0.00001 -0.00001 -0.00001 -3.03556 D49 0.10957 -0.00000 -0.00001 -0.00001 -0.00002 0.10956 D50 1.19039 0.00000 -0.00001 -0.00001 -0.00001 1.19038 D51 -1.94767 0.00000 -0.00001 -0.00001 -0.00002 -1.94769 D52 -0.92828 0.00000 -0.00000 -0.00001 -0.00001 -0.92829 D53 2.21684 0.00000 -0.00001 -0.00001 -0.00002 2.21683 D54 1.10989 -0.00000 -0.00000 0.00001 0.00000 1.10990 D55 -0.99033 -0.00000 -0.00000 0.00001 0.00001 -0.99032 D56 -3.08490 -0.00000 -0.00000 0.00001 0.00001 -3.08489 D57 -1.05466 0.00000 0.00000 0.00000 0.00001 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00001 3.12831 D59 1.03373 0.00000 0.00000 0.00000 0.00001 1.03374 D60 -3.12371 0.00000 0.00000 0.00001 0.00001 -3.12370 D61 1.05926 0.00000 0.00000 0.00001 0.00001 1.05927 D62 -1.03531 0.00000 0.00000 0.00001 0.00001 -1.03531 D63 1.86269 0.00000 0.00003 0.00001 0.00004 1.86273 D64 -1.27696 0.00000 0.00004 0.00001 0.00005 -1.27691 D65 -2.26091 -0.00000 0.00003 0.00001 0.00004 -2.26087 D66 0.88263 0.00000 0.00003 0.00001 0.00004 0.88267 D67 -0.17239 0.00000 0.00003 0.00001 0.00004 -0.17235 D68 2.97114 0.00000 0.00003 0.00001 0.00004 2.97119 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00270 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00309 D80 -3.13642 -0.00000 -0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00001 0.00602 D86 -3.12532 0.00000 -0.00000 -0.00001 -0.00001 -3.12533 D87 3.13820 -0.00000 -0.00001 0.00001 -0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D89 -2.95272 -0.00000 -0.00003 -0.00004 -0.00007 -2.95279 D90 0.18922 -0.00000 -0.00002 -0.00005 -0.00007 0.18916 D91 0.19863 -0.00000 -0.00002 -0.00005 -0.00007 0.19856 D92 -2.94261 0.00000 -0.00002 -0.00005 -0.00007 -2.94268 D93 3.14054 0.00000 -0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13240 0.00000 0.00000 -0.00001 -0.00000 -3.13240 D102 0.02369 0.00000 0.00000 -0.00001 -0.00001 0.02368 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 -0.00000 -0.00001 -3.11827 D105 3.13398 -0.00000 -0.00000 0.00001 0.00000 3.13398 D106 -0.00541 -0.00000 -0.00000 0.00000 0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D108 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00001 3.12280 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13883 0.00000 0.00000 -0.00000 0.00000 -3.13883 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D118 -3.13971 -0.00000 -0.00000 0.00000 -0.00000 -3.13971 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 -0.00000 0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 -0.00000 -0.00000 0.00307 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 -0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.599010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744510 -1.571579 2.611195 2 9 0 -3.549504 -0.897140 1.751076 3 9 0 -6.947303 -0.978541 -1.464745 4 8 0 -0.786426 0.288457 -1.238385 5 7 0 -2.180536 2.002260 0.773485 6 7 0 1.563261 -1.046913 0.241356 7 7 0 -1.974280 2.736717 -0.338707 8 7 0 -3.798892 3.473446 0.762296 9 7 0 8.678261 0.816065 -1.719438 10 6 0 -1.504057 -0.188462 -0.127724 11 6 0 -0.870756 -1.550144 0.279557 12 6 0 -1.369834 0.828212 1.031384 13 6 0 -2.977512 -0.400393 -0.488775 14 6 0 -0.778373 -2.495441 -0.920826 15 6 0 0.492174 -1.365259 0.895424 16 6 0 -3.933651 -0.749693 0.462339 17 6 0 -3.426593 -0.254412 -1.801820 18 6 0 2.659915 -0.941212 1.072555 19 6 0 -5.271452 -0.949394 0.170851 20 6 0 -4.760827 -0.446783 -2.148044 21 6 0 -3.278479 2.444670 1.407151 22 6 0 2.403258 -1.186818 2.393770 23 6 0 -5.659426 -0.790788 -1.151128 24 6 0 3.963377 -0.574829 0.487434 25 6 0 -2.968174 3.607883 -0.299664 26 6 0 5.148915 -0.668106 1.227486 27 6 0 4.018664 -0.123159 -0.836937 28 6 0 6.363545 -0.309308 0.665107 29 6 0 5.229518 0.236575 -1.409435 30 6 0 6.405843 0.145842 -0.657916 31 6 0 7.664700 0.517187 -1.246601 32 1 0 -1.528603 -1.982808 1.041175 33 1 0 -0.322144 1.130808 1.103905 34 1 0 -1.694209 0.405383 1.982299 35 1 0 -0.109004 -2.071933 -1.670152 36 1 0 -1.764307 -2.646607 -1.366363 37 1 0 -0.385582 -3.463901 -0.603941 38 1 0 -1.010292 1.228992 -1.350758 39 1 0 -2.700487 0.008116 -2.562260 40 1 0 -5.980400 -1.215631 0.944480 41 1 0 -5.107708 -0.334435 -3.167993 42 1 0 -3.645422 1.993839 2.318774 43 1 0 3.080917 -1.154969 3.233777 44 1 0 -3.090205 4.364759 -1.060802 45 1 0 5.128699 -1.036343 2.247680 46 1 0 3.098675 -0.057615 -1.406060 47 1 0 7.280439 -0.384422 1.238775 48 1 0 5.271364 0.588645 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430940 0.000000 3 F 8.725191 4.679013 0.000000 4 O 4.541230 4.239943 6.293879 0.000000 5 N 4.970452 3.352056 6.051191 2.988023 0.000000 6 N 2.561594 5.333109 8.680159 3.081214 4.857636 7 N 5.886863 4.478107 6.308887 2.866077 1.348681 8 N 7.036563 4.487974 5.890024 4.818904 2.187143 9 N 9.348778 12.825669 15.730344 9.491580 11.204249 10 C 3.804043 2.866351 5.660457 1.405707 2.463546 11 C 2.836562 3.125295 6.347734 2.385730 3.818253 12 C 3.567247 2.871543 6.372062 2.404901 1.449875 13 C 4.983467 2.364501 4.128681 2.416048 2.828641 14 C 3.955738 4.168068 6.375933 2.801963 5.006601 15 C 1.746457 4.157696 7.814458 2.987095 4.300980 16 C 5.213279 1.352832 3.584427 3.724948 3.277723 17 C 6.213512 3.612655 3.610177 2.753660 3.643819 18 C 2.536445 6.246536 9.936695 4.327793 5.673044 19 C 6.521824 2.337722 2.341901 4.861447 4.316154 20 C 7.363712 4.107708 2.351667 4.142936 4.603373 21 C 5.810716 3.370376 5.781559 4.225925 1.342661 22 C 1.716613 5.994359 10.117534 5.054015 5.814353 23 C 7.468274 3.589690 1.338743 4.991844 4.858799 24 C 3.983086 7.625225 11.091299 5.126826 6.668649 25 C 7.005994 4.983845 6.182731 4.081643 2.085677 26 C 4.704221 8.717172 12.396086 6.497985 7.813950 27 C 4.970676 8.035796 11.017179 4.839368 6.748403 28 C 6.078992 9.989665 13.496770 7.423119 8.851915 29 C 6.288894 9.399222 12.237423 6.018600 7.924120 30 C 6.759239 10.295629 13.424668 7.217064 8.900623 31 C 8.193568 11.693791 14.689976 8.454225 10.159471 32 H 2.793047 2.401390 6.053965 3.302403 4.046905 33 H 3.273006 3.866168 7.412155 2.532081 2.078996 34 H 3.201756 2.278629 6.433688 3.348215 2.061010 35 H 4.394175 4.992192 6.928206 2.493344 5.182823 36 H 4.823983 3.995747 5.445693 3.096325 5.134604 37 H 3.898088 4.705823 7.069242 3.826667 5.915917 38 H 5.159419 4.537555 6.335163 0.973319 2.545550 39 H 6.413118 4.488339 4.495939 2.344113 3.920989 40 H 6.937511 2.580948 2.606814 5.831341 4.982271 41 H 8.317331 5.190557 2.588443 4.773348 5.437254 42 H 5.662970 2.947752 5.835450 4.871916 2.129291 43 H 2.453563 6.799070 11.075758 6.086054 6.610901 44 H 7.964214 5.983744 6.602365 4.685634 3.126261 45 H 4.431674 8.693515 12.633893 6.992600 8.051787 46 H 4.896174 7.407469 10.088271 3.904087 6.071537 47 H 6.783159 10.854169 14.494503 8.465424 9.768459 48 H 7.114336 9.875768 12.356840 6.181960 8.235144 6 7 8 9 10 6 N 0.000000 7 N 5.212152 0.000000 8 N 7.032618 2.254814 0.000000 9 N 7.611743 10.912010 12.996155 0.000000 10 C 3.206494 2.970235 4.412253 10.354817 0.000000 11 C 2.485788 4.469585 5.834679 10.038858 1.555997 12 C 3.569773 2.425881 3.601389 10.417840 1.547634 13 C 4.644320 3.297038 4.152888 11.783521 1.531778 14 C 2.988671 5.398568 6.898119 10.051457 2.545149 15 C 1.294750 4.942943 6.468697 8.866099 2.533105 16 C 5.509376 4.078709 4.235922 12.894654 2.562437 17 C 5.449887 3.632735 4.539848 12.152375 2.550116 18 C 1.380113 6.082317 7.829537 6.863217 4.398405 19 C 6.835772 4.971761 4.698910 14.187478 3.855052 20 C 6.787008 4.601437 4.976304 13.505095 3.841220 21 C 6.082160 2.198692 1.321003 12.465615 3.526725 22 C 2.314747 6.482545 7.927574 7.765674 4.756233 23 C 7.360151 5.165620 5.030555 14.438637 4.321718 24 C 2.458449 6.848695 8.758819 5.388414 5.515482 25 C 6.518722 1.322225 1.354963 12.060243 4.072522 26 C 3.738028 8.048955 9.870770 4.831503 6.806518 27 C 2.836378 6.659017 8.752560 4.834542 5.568455 28 C 4.875074 8.933378 10.844068 3.508623 7.908372 29 C 4.220651 7.700122 9.833918 3.510803 6.867640 30 C 5.067737 8.777300 10.827122 2.596134 7.934695 31 C 6.472092 9.932800 12.007876 1.157675 9.263689 32 H 3.327947 4.937269 5.916308 10.937767 2.141636 33 H 3.006861 2.718387 4.206237 9.438094 2.157383 34 H 3.968773 3.301610 3.915496 11.020874 2.200229 35 H 2.738796 5.326831 7.091073 9.249810 2.805838 36 H 4.026970 5.484555 6.791596 11.007360 2.764857 37 H 3.217817 6.406401 7.851375 10.085420 3.493748 38 H 3.786522 2.055908 4.156786 9.704354 1.936179 39 H 5.210845 3.594000 4.926224 11.438490 2.719753 40 H 7.578237 5.772055 5.174902 15.036642 4.716179 41 H 7.525498 5.220652 5.626734 13.909526 4.717080 42 H 6.379045 3.225955 2.153001 13.021808 3.915767 43 H 3.357013 7.311831 8.652296 7.729785 5.766785 44 H 7.255105 2.101720 2.149503 12.309501 4.911040 45 H 4.091185 8.448532 10.111699 5.636385 7.096119 46 H 2.459713 5.889177 8.046527 5.656262 4.778746 47 H 5.841221 9.893421 11.741455 3.485126 8.892305 48 H 4.856237 7.842459 10.040341 3.488464 7.199271 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899694 3.067915 0.000000 15 C 1.507002 2.880429 3.858199 2.488045 0.000000 16 C 3.171034 3.063781 1.393136 3.862196 4.489367 17 C 3.541659 3.664611 1.395375 3.579306 4.885268 18 C 3.669507 4.401298 5.874591 4.267437 2.215917 19 C 4.442841 4.372988 2.449217 4.875425 5.823859 20 C 4.716280 4.820084 2.436296 4.643598 6.140058 21 C 4.798659 2.529242 3.432127 6.006221 5.384723 22 C 3.914214 4.489171 6.154690 4.777218 2.434979 23 C 5.055180 5.077906 2.789943 5.175283 6.508501 24 C 4.935919 5.541439 7.011374 5.306236 3.583362 25 C 5.598205 3.471736 4.012746 6.513957 6.175304 26 C 6.157353 6.691151 8.309996 6.564079 4.720330 27 C 5.214333 5.782010 7.010318 5.352226 4.120682 28 C 7.350064 7.825168 9.412497 7.635532 5.970014 29 C 6.577112 7.061096 8.283037 6.617961 5.506421 30 C 7.530214 7.986270 9.400763 7.658881 6.298236 31 C 8.913867 9.322486 10.708545 8.970370 7.718614 32 H 1.095456 2.815517 2.635170 2.162194 2.118053 33 H 2.857976 1.092922 3.454300 4.178201 2.633805 34 H 2.720568 1.090066 2.898681 4.204958 3.016080 35 H 2.157289 4.159186 3.523924 1.090369 2.728184 36 H 2.170188 4.240184 2.699538 1.092437 3.442272 37 H 2.162968 4.697368 4.014529 1.092069 2.724491 38 H 3.225057 2.442232 2.695898 3.756332 3.746048 39 H 3.721829 3.918862 2.131423 3.557615 4.902533 40 H 5.163573 5.044023 3.425809 5.672597 6.474489 41 H 5.596008 5.740925 3.423491 5.335058 6.995186 42 H 4.941356 2.862580 3.749771 6.234470 5.516264 43 H 4.949677 5.347216 7.150618 5.826810 3.494811 44 H 6.458218 4.454670 4.800686 7.240614 7.035152 45 H 6.334901 6.869270 8.579236 6.860168 4.840883 46 H 4.563478 5.166565 6.154589 4.605427 3.714917 47 H 8.289812 8.737317 10.402416 8.606087 6.867348 48 H 7.047260 7.494821 8.532665 6.957072 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624512 6.766040 0.000000 19 C 1.383674 2.788894 7.982462 0.000000 20 C 2.755008 1.391783 8.104574 2.427062 0.000000 21 C 3.394977 4.195768 6.844024 4.125535 4.816354 22 C 6.639121 7.242894 1.368139 7.993679 8.514684 23 C 2.362893 2.386764 8.612713 1.386834 1.385518 24 C 7.899004 7.743062 1.474997 9.247842 9.114487 25 C 4.527832 4.169405 7.365638 5.127889 4.803169 26 C 9.115104 9.104239 2.508727 10.477578 10.471207 27 C 8.082078 7.508667 2.482251 9.381074 8.882747 28 C 10.308604 10.096313 3.779179 11.663067 11.475381 29 C 9.404251 8.678900 3.761691 10.685233 10.040893 30 C 10.438491 9.906842 4.267106 11.757789 11.281233 31 C 11.791828 11.131954 5.705549 13.095955 12.495422 32 H 2.764034 3.830449 4.316200 3.979237 4.793513 33 H 4.121999 4.472100 3.631380 5.449172 5.724148 34 H 2.942717 4.213791 4.647510 4.232426 5.214410 35 H 4.574251 3.785118 4.058064 5.594663 4.950652 36 H 3.412989 2.945406 5.332019 4.188511 3.798603 37 H 4.592677 4.580773 4.295305 5.549304 5.534440 38 H 3.968444 2.870968 4.904349 5.021767 4.184543 39 H 3.353083 1.083707 6.545763 3.872542 2.150235 40 H 2.153773 3.871438 8.645620 1.082586 3.412065 41 H 3.837989 2.167713 8.870534 3.398951 1.083164 42 H 3.325116 4.699129 7.065752 3.990008 5.210876 43 H 7.553098 8.277435 2.212197 8.898642 9.537215 44 H 5.402682 4.690309 8.109772 5.874948 5.208072 45 H 9.240986 9.497520 2.735849 10.605844 10.838483 46 H 7.309138 6.540220 2.667730 8.563933 7.904035 47 H 11.246871 11.131157 4.656918 12.609901 12.508658 48 H 9.742315 8.761561 4.632128 10.968235 10.089539 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762551 8.816463 0.000000 24 C 7.899856 2.538231 9.763702 0.000000 25 C 2.088677 7.687393 5.226485 8.133941 0.000000 26 C 8.985689 3.027856 11.067660 1.400670 9.300720 27 C 8.054686 3.765418 9.706177 1.400365 7.938844 28 C 10.055031 4.409328 12.168910 2.421337 10.166423 29 C 9.230106 4.947541 10.940352 2.420662 8.933055 30 C 10.165392 5.206675 12.111617 2.792281 9.999313 31 C 11.424130 6.621080 13.388512 4.230741 11.113374 32 H 4.774784 4.233514 4.826055 5.696567 5.926723 33 H 3.249324 3.803019 6.104449 4.653485 3.886822 34 H 2.645637 4.415161 5.193471 5.933272 4.133564 35 H 6.317838 4.859048 5.719957 4.845698 6.504875 36 H 5.992178 5.799843 4.319994 6.366725 6.458002 37 H 6.879284 4.684977 5.937877 5.333974 7.534752 38 H 3.772083 5.613372 5.072851 5.600902 3.255338 39 H 4.693303 7.213759 3.374146 7.351704 4.260202 40 H 4.572991 8.508054 2.162196 9.974880 5.821313 41 H 5.656982 9.384794 2.140186 9.782869 5.324170 42 H 1.081181 6.834378 4.883706 8.236849 3.149606 43 H 7.532322 1.079745 9.785378 2.942396 8.471214 44 H 3.132567 8.540035 5.760965 8.749262 1.080316 45 H 9.138085 2.733499 11.313525 2.160888 9.675596 46 H 7.405652 4.024601 8.792433 2.144887 7.174026 47 H 10.932651 5.075899 13.164987 3.406416 11.105826 48 H 9.555087 5.889519 11.091933 3.405840 9.031141 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808259 6.144735 8.076387 7.523520 8.388891 33 H 5.760542 4.917511 6.853095 6.159341 7.024242 34 H 6.967816 6.392524 8.195924 7.711703 8.523435 35 H 6.165447 4.640001 7.103110 5.822113 6.956032 36 H 7.644288 6.331732 8.697805 7.564931 8.663199 37 H 6.465388 5.532831 7.557291 6.772864 7.691333 38 H 6.941336 5.232850 7.797663 6.318510 7.526772 39 H 8.742572 6.938369 9.626699 8.016620 9.304340 40 H 11.146368 10.215098 12.380325 11.546086 12.563451 41 H 11.163775 9.421736 12.094748 10.501277 11.793769 42 H 9.252957 8.554438 10.402813 9.785300 10.644421 43 H 2.922132 4.302873 4.253099 5.302103 5.281337 44 H 9.922151 8.409966 10.686395 9.294151 10.398870 45 H 1.084805 3.403079 2.134938 3.873625 3.386908 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873174 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348118 3.339773 0.000000 34 H 9.900882 2.572275 1.783362 0.000000 35 H 8.204475 3.061781 4.242449 4.689390 0.000000 36 H 9.946361 2.508471 4.738240 4.531346 1.778360 37 H 9.003838 2.491293 4.902256 4.834512 1.775070 38 H 8.704768 4.038025 2.551188 3.500763 3.436632 39 H 10.460747 4.280402 4.511954 4.671556 3.440676 40 H 13.928110 4.518452 6.127565 4.698530 6.484046 41 H 12.944165 5.765780 6.580097 6.222927 5.499952 42 H 11.950366 4.682618 3.642102 2.538433 6.704349 43 H 6.624270 5.171121 4.619735 5.177135 5.921566 44 H 11.423935 6.866477 4.775621 5.185164 7.119682 45 H 4.588546 6.831626 5.976325 6.978616 6.622340 46 H 4.604824 5.577368 4.406163 5.887876 3.796897 47 H 2.671638 8.955060 7.753282 9.039963 8.118708 48 H 2.672689 8.057873 6.640678 8.249679 6.050671 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948297 4.792832 0.000000 39 H 3.058457 4.609631 2.411439 0.000000 40 H 5.016287 6.225297 5.995521 4.955059 0.000000 41 H 4.446385 6.218231 4.747153 2.505786 4.295409 42 H 6.217119 6.996839 4.581961 5.353550 4.200179 43 H 6.845617 5.663556 6.590844 8.268703 9.346231 44 H 7.142172 8.295277 3.774009 4.624564 6.596600 45 H 7.947816 6.665739 7.467778 9.247842 11.186714 46 H 5.509360 4.938241 4.306045 5.913663 9.449637 47 H 9.680478 8.464435 8.834308 10.687416 13.290123 48 H 7.817131 7.195385 6.406468 7.993989 11.885801 41 42 43 44 45 41 H 0.000000 42 H 6.137080 0.000000 43 H 10.426385 7.483038 0.000000 44 H 5.531093 4.165460 9.327033 0.000000 45 H 11.601992 9.282902 2.275933 10.376336 0.000000 46 H 8.397962 7.972810 4.767870 7.614383 4.292868 47 H 13.148699 11.233742 4.712723 11.635851 2.464320 48 H 10.445853 10.201630 6.321617 9.276894 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488986 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891440 0.0619903 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3173815245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-101179.chk" B after Tr= -0.000001 -0.000004 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3613 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2578 215. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000247 -0.000002976 -0.000001546 2 9 0.000000032 -0.000002319 -0.000000897 3 9 0.000000175 0.000001213 -0.000001131 4 8 0.000000220 0.000001359 0.000000746 5 7 0.000000152 -0.000000783 0.000002497 6 7 0.000000023 -0.000000406 -0.000001191 7 7 -0.000000376 0.000000228 0.000003335 8 7 -0.000000323 -0.000001285 0.000004271 9 7 -0.000000044 0.000002780 0.000001221 10 6 -0.000000095 0.000000029 -0.000000308 11 6 0.000000039 -0.000000372 -0.000001675 12 6 -0.000000246 -0.000001481 0.000001060 13 6 0.000000097 0.000000441 -0.000000180 14 6 0.000000239 0.000001154 -0.000002787 15 6 -0.000000097 -0.000000898 -0.000001676 16 6 0.000000021 -0.000000832 -0.000001094 17 6 0.000000041 0.000001767 -0.000000143 18 6 0.000000264 -0.000001046 -0.000000831 19 6 0.000000102 -0.000000590 -0.000001030 20 6 0.000000148 0.000002131 -0.000000489 21 6 -0.000000659 -0.000001911 0.000002928 22 6 -0.000000160 -0.000002595 -0.000001266 23 6 -0.000000112 0.000000849 -0.000000930 24 6 -0.000000028 -0.000000314 -0.000000540 25 6 0.000000108 0.000000076 0.000003973 26 6 -0.000000130 -0.000001205 -0.000000558 27 6 0.000000066 0.000001236 0.000000309 28 6 0.000000218 -0.000000257 -0.000000257 29 6 -0.000000056 0.000002063 0.000000390 30 6 -0.000000126 0.000001205 0.000000555 31 6 0.000000107 0.000001822 0.000000856 32 1 0.000000129 -0.000001468 -0.000002243 33 1 -0.000000153 -0.000001300 0.000001423 34 1 -0.000000006 -0.000002504 0.000000566 35 1 0.000000149 0.000001877 -0.000002291 36 1 0.000000211 0.000001427 -0.000003011 37 1 0.000000272 0.000000630 -0.000003903 38 1 -0.000000140 0.000001423 0.000001387 39 1 -0.000000006 0.000002737 0.000000044 40 1 0.000000031 -0.000001541 -0.000001453 41 1 0.000000077 0.000003284 -0.000000347 42 1 -0.000000122 -0.000003056 0.000002391 43 1 -0.000000025 -0.000003519 -0.000001142 44 1 -0.000000271 0.000001012 0.000005142 45 1 0.000000037 -0.000002257 -0.000001016 46 1 -0.000000030 0.000001863 0.000000114 47 1 -0.000000030 -0.000000914 -0.000000239 48 1 0.000000030 0.000003222 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005142 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000101 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.36D-11 DEPred=-4.60D-11 R= 2.97D-01 Trust test= 2.97D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.51109473D-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: 0.19421 0.80579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 -0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 -0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R14 2.56051 0.00000 0.00000 -0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 0.00000 2.64342 R50 2.04894 -0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90935 0.00000 -0.00000 0.00000 0.00000 1.90935 A14 1.92927 -0.00000 0.00000 -0.00000 0.00000 1.92928 A15 1.93878 0.00000 0.00000 -0.00000 0.00000 1.93878 A16 1.94733 -0.00000 -0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 -0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 -0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 -0.00000 0.00000 -0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 -0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89678 A36 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0.00000 -0.00000 1.92664 A55 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A56 2.21759 0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00273 -0.00000 0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07816 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 -0.00000 2.10428 A73 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D97 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13240 D102 0.02368 0.00000 0.00000 0.00000 0.00001 0.02369 D103 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11827 -0.00000 0.00001 -0.00000 0.00001 -3.11826 D105 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12280 0.00000 -0.00001 0.00000 -0.00000 3.12279 D112 -0.01179 0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13883 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13971 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D119 3.13311 0.00000 -0.00000 0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 -0.00000 0.00000 -3.13990 D124 -0.00172 0.00000 -0.00000 0.00000 -0.00000 -0.00172 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 0.000035 0.000004 NO Predicted change in Energy=-4.161736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571522 2.611216 2 9 0 -3.549523 -0.897125 1.751072 3 9 0 -6.947284 -0.978554 -1.464788 4 8 0 -0.786414 0.288468 -1.238361 5 7 0 -2.180555 2.002262 0.773500 6 7 0 1.563266 -1.046919 0.241363 7 7 0 -1.974302 2.736718 -0.338693 8 7 0 -3.798930 3.473429 0.762296 9 7 0 8.678264 0.816034 -1.719465 10 6 0 -1.504056 -0.188454 -0.127709 11 6 0 -0.870753 -1.550134 0.279576 12 6 0 -1.369846 0.828219 1.031402 13 6 0 -2.977506 -0.400390 -0.488775 14 6 0 -0.778369 -2.495434 -0.920804 15 6 0 0.492178 -1.365243 0.895439 16 6 0 -3.933656 -0.749686 0.462330 17 6 0 -3.426572 -0.254420 -1.801826 18 6 0 2.659920 -0.941201 1.072559 19 6 0 -5.271452 -0.949392 0.170828 20 6 0 -4.760801 -0.446797 -2.148065 21 6 0 -3.278509 2.444659 1.407157 22 6 0 2.403263 -1.186771 2.393780 23 6 0 -5.659411 -0.790797 -1.151158 24 6 0 3.963383 -0.574832 0.487430 25 6 0 -2.968206 3.607872 -0.299659 26 6 0 5.148929 -0.668162 1.227461 27 6 0 4.018660 -0.123121 -0.836927 28 6 0 6.363559 -0.309372 0.665076 29 6 0 5.229514 0.236606 -1.409431 30 6 0 6.405847 0.145823 -0.657932 31 6 0 7.664704 0.517160 -1.246623 32 1 0 -1.528598 -1.982798 1.041196 33 1 0 -0.322158 1.130823 1.103927 34 1 0 -1.694222 0.405388 1.982315 35 1 0 -0.109005 -2.071925 -1.670135 36 1 0 -1.764303 -2.646609 -1.366337 37 1 0 -0.385569 -3.463890 -0.603918 38 1 0 -1.010294 1.228998 -1.350745 39 1 0 -2.700458 0.008103 -2.562261 40 1 0 -5.980410 -1.215625 0.944450 41 1 0 -5.107669 -0.334458 -3.168019 42 1 0 -3.645451 1.993826 2.318779 43 1 0 3.080922 -1.154897 3.233786 44 1 0 -3.090241 4.364745 -1.060800 45 1 0 5.128720 -1.036437 2.247641 46 1 0 3.098664 -0.057538 -1.406034 47 1 0 7.280460 -0.384526 1.238727 48 1 0 5.271353 0.588709 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430960 0.000000 3 F 8.725203 4.679013 0.000000 4 O 4.541205 4.239942 6.293880 0.000000 5 N 4.970429 3.352039 6.051190 2.988026 0.000000 6 N 2.561594 5.333129 8.680154 3.081207 4.857661 7 N 5.886838 4.478086 6.308873 2.866079 1.348681 8 N 7.036541 4.487941 5.890007 4.818906 2.187143 9 N 9.348776 12.825689 15.730326 9.491571 11.204283 10 C 3.804031 2.866351 5.660457 1.405707 2.463547 11 C 2.836564 3.125305 6.347734 2.385729 3.818254 12 C 3.567224 2.871538 6.372064 2.404900 1.449875 13 C 4.983465 2.364501 4.128681 2.416048 2.828640 14 C 3.955749 4.168070 6.375920 2.801967 5.006602 15 C 1.746458 4.157714 7.814460 2.987082 4.300983 16 C 5.213291 1.352832 3.584427 3.724949 3.277714 17 C 6.213506 3.612654 3.610177 2.753662 3.643827 18 C 2.536445 6.246559 9.936694 4.327777 5.673060 19 C 6.521840 2.337722 2.341901 4.861448 4.316146 20 C 7.363712 4.107707 2.351667 4.142937 4.603379 21 C 5.810696 3.370348 5.781554 4.225927 1.342661 22 C 1.716612 5.994383 10.117540 5.053990 5.814346 23 C 7.468283 3.589690 1.338742 4.991845 4.858799 24 C 3.983086 7.625248 11.091293 5.126813 6.668674 25 C 7.005970 4.983817 6.182708 4.081645 2.085677 26 C 4.704222 8.717204 12.396084 6.497978 7.813999 27 C 4.970673 8.035808 11.017163 4.839348 6.748406 28 C 6.078992 9.989696 13.496765 7.423113 8.851965 29 C 6.288891 9.399234 12.237404 6.018583 7.924130 30 C 6.759238 10.295651 13.424654 7.217054 8.900655 31 C 8.193567 11.693812 14.689960 8.454215 10.159505 32 H 2.793054 2.401405 6.053975 3.302403 4.046901 33 H 3.272977 3.866167 7.412156 2.532076 2.078996 34 H 3.201737 2.278630 6.433698 3.348215 2.061010 35 H 4.394185 4.992192 6.928180 2.493344 5.182824 36 H 4.823992 3.995741 5.445676 3.096340 5.134605 37 H 3.898106 4.705834 7.069236 3.826668 5.915917 38 H 5.159399 4.537549 6.335151 0.973319 2.545558 39 H 6.413104 4.488339 4.495939 2.344116 3.921003 40 H 6.937534 2.580948 2.606813 5.831342 4.982260 41 H 8.317327 5.190557 2.588443 4.773349 5.437263 42 H 5.662952 2.947726 5.835454 4.871918 2.129291 43 H 2.453563 6.799095 11.075767 6.086025 6.610885 44 H 7.964189 5.983714 6.602335 4.685635 3.126261 45 H 4.431677 8.693554 12.633896 6.992596 8.051849 46 H 4.896168 7.407470 10.088250 3.904057 6.071515 47 H 6.783161 10.854206 14.494501 8.465421 9.768521 48 H 7.114332 9.875774 12.356815 6.181941 8.235139 6 7 8 9 10 6 N 0.000000 7 N 5.212175 0.000000 8 N 7.032642 2.254814 0.000000 9 N 7.611743 10.912045 12.996201 0.000000 10 C 3.206500 2.970232 4.412249 10.354821 0.000000 11 C 2.485787 4.469584 5.834674 10.038857 1.555997 12 C 3.569797 2.425881 3.601389 10.417866 1.547635 13 C 4.644320 3.297028 4.152877 11.783517 1.531777 14 C 2.988659 5.398567 6.898111 10.051447 2.545149 15 C 1.294750 4.942944 6.468699 8.866098 2.533103 16 C 5.509385 4.078691 4.235898 12.894659 2.562437 17 C 5.449877 3.632733 4.539849 12.152354 2.550115 18 C 1.380113 6.082330 7.829557 6.863216 4.398405 19 C 6.835778 4.971742 4.698882 14.187477 3.855052 20 C 6.786998 4.601432 4.976301 13.505070 3.841220 21 C 6.082185 2.198692 1.321003 12.465657 3.526724 22 C 2.314747 6.482535 7.927572 7.765672 4.756226 23 C 7.360148 5.165607 5.030539 14.438622 4.321718 24 C 2.458450 6.848719 8.758851 5.388414 5.515484 25 C 6.518744 1.322225 1.354964 12.060285 4.072517 26 C 3.738024 8.049004 9.870832 4.831503 6.806527 27 C 2.836383 6.659017 8.752565 4.834542 5.568451 28 C 4.875071 8.933429 10.844132 3.508623 7.908381 29 C 4.220655 7.700130 9.833932 3.510803 6.867637 30 C 5.067737 8.777332 10.827164 2.596135 7.934698 31 C 6.472093 9.932835 12.007921 1.157675 9.263693 32 H 3.327947 4.937264 5.916299 10.937767 2.141638 33 H 3.006892 2.718388 4.206240 9.438127 2.157382 34 H 3.968795 3.301610 3.915497 11.020902 2.200230 35 H 2.738787 5.326830 7.091066 9.249802 2.805835 36 H 4.026962 5.484557 6.791586 11.007352 2.764861 37 H 3.217796 6.406400 7.851367 10.085399 3.493748 38 H 3.786531 2.055914 4.156790 9.704362 1.936179 39 H 5.210827 3.594008 4.926236 11.438460 2.719753 40 H 7.578248 5.772033 5.174868 15.036648 4.716179 41 H 7.525481 5.220651 5.626738 13.909489 4.717079 42 H 6.379069 3.225955 2.153002 13.021849 3.915766 43 H 3.357013 7.311811 8.652285 7.729781 5.766774 44 H 7.255126 2.101720 2.149503 12.309545 4.911034 45 H 4.091176 8.448595 10.111778 5.636386 7.096131 46 H 2.459723 5.889148 8.046501 5.656262 4.778732 47 H 5.841217 9.893485 11.741537 3.485126 8.892318 48 H 4.856243 7.842451 10.040336 3.488463 7.199265 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530808 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858198 2.488044 0.000000 16 C 3.171039 3.063780 1.393136 3.862193 4.489376 17 C 3.541654 3.664616 1.395375 3.579291 4.885260 18 C 3.669506 4.401313 5.874590 4.267431 2.215917 19 C 4.442845 4.372988 2.449217 4.875418 5.823867 20 C 4.716276 4.820088 2.436296 4.643581 6.140053 21 C 4.798656 2.529242 3.432123 6.006216 5.384727 22 C 3.914214 4.489166 6.154689 4.777222 2.434979 23 C 5.055179 5.077908 2.789944 5.175271 6.508502 24 C 4.935918 5.541460 7.011373 5.306227 3.583362 25 C 5.598201 3.471736 4.012732 6.513951 6.175305 26 C 6.157348 6.691189 8.310001 6.564056 4.720327 27 C 5.214336 5.782014 7.010309 5.352232 4.120684 28 C 7.350060 7.825206 9.412500 7.635511 5.970012 29 C 6.577115 7.061106 8.283028 6.617964 5.506423 30 C 7.530213 7.986295 9.400760 7.658871 6.298235 31 C 8.913866 9.322512 10.708541 8.970360 7.718614 32 H 1.095456 2.815514 2.635177 2.162194 2.118055 33 H 2.857979 1.092922 3.454299 4.178206 2.633810 34 H 2.720568 1.090066 2.898686 4.204956 3.016086 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014527 1.092069 2.724488 38 H 3.225057 2.442238 2.695890 3.756333 3.746045 39 H 3.721822 3.918868 2.131424 3.557598 4.902519 40 H 5.163579 5.044022 3.425809 5.672593 6.474502 41 H 5.596002 5.740930 3.423491 5.335038 6.995177 42 H 4.941351 2.862579 3.749771 6.234462 5.516268 43 H 4.949678 5.347204 7.150615 5.826816 3.494812 44 H 6.458214 4.454669 4.800670 7.240608 7.035151 45 H 6.334891 6.869318 8.579244 6.860132 4.840877 46 H 4.563485 5.166550 6.154572 4.605450 3.714921 47 H 8.289807 8.737364 10.402422 8.606058 6.867345 48 H 7.047266 7.494821 8.532651 6.957085 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624523 6.766028 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104564 2.427061 0.000000 21 C 3.394961 4.195774 6.844044 4.125520 4.816359 22 C 6.639133 7.242883 1.368139 7.993692 8.514677 23 C 2.362893 2.386764 8.612712 1.386834 1.385518 24 C 7.899014 7.743047 1.474997 9.247849 9.114473 25 C 4.527807 4.169401 7.365654 5.127860 4.803160 26 C 9.115120 9.104228 2.508727 10.477590 10.471195 27 C 8.082077 7.508644 2.482250 9.381070 8.882724 28 C 10.308619 10.096301 3.779179 11.663078 11.475367 29 C 9.404251 8.678876 3.761690 10.685228 10.040867 30 C 10.438498 9.906823 4.267105 11.757791 11.281211 31 C 11.791834 11.131935 5.705548 13.095956 12.495398 32 H 2.764046 3.830452 4.316201 3.979249 4.793518 33 H 4.121999 4.472100 3.631399 5.449172 5.724149 34 H 2.942723 4.213800 4.647527 4.232433 5.214419 35 H 4.574240 3.785091 4.058060 5.594648 4.950623 36 H 3.412980 2.945396 5.332014 4.188498 3.798588 37 H 4.592680 4.580762 4.295293 5.549305 5.534428 38 H 3.968435 2.870958 4.904349 5.021756 4.184533 39 H 3.353083 1.083707 6.545742 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325105 4.699139 7.065773 3.990001 5.210887 43 H 7.553110 8.277423 2.212197 8.898658 9.537209 44 H 5.402654 4.690301 8.109786 5.874916 5.208057 45 H 9.241007 9.497513 2.735847 10.605862 10.838475 46 H 7.309129 6.540192 2.667729 8.563921 7.904007 47 H 11.246890 11.131147 4.656919 12.609916 12.508646 48 H 9.742309 8.761534 4.632128 10.968224 10.089508 21 22 23 24 25 21 C 0.000000 22 C 6.814928 0.000000 23 C 4.762546 8.816467 0.000000 24 C 7.899887 2.538231 9.763697 0.000000 25 C 2.088677 7.687386 5.226464 8.133969 0.000000 26 C 8.985747 3.027860 11.067660 1.400670 9.300777 27 C 8.054693 3.765413 9.706163 1.400365 7.938845 28 C 10.055090 4.409330 12.168907 2.421337 10.166482 29 C 9.230120 4.947536 10.940336 2.420661 8.933064 30 C 10.165431 5.206672 12.111606 2.792280 9.999351 31 C 11.424171 6.621078 13.388499 4.230740 11.113416 32 H 4.774777 4.233518 4.826064 5.696567 5.926716 33 H 3.249326 3.803010 6.104449 4.653514 3.886824 34 H 2.645638 4.415162 5.193480 5.933296 4.133564 35 H 6.317833 4.859053 5.719934 4.845691 6.504870 36 H 5.992170 5.799846 4.319978 6.366718 6.457997 37 H 6.879279 4.684981 5.937871 5.333955 7.534747 38 H 3.772089 5.613357 5.072840 5.600906 3.255341 39 H 4.693317 7.213739 3.374146 7.351680 4.260210 40 H 4.572969 8.508076 2.162195 9.974893 5.821280 41 H 5.656992 9.384783 2.140186 9.782846 5.324167 42 H 1.081181 6.834381 4.883710 8.236880 3.149607 43 H 7.532314 1.079745 9.785384 2.942394 8.471196 44 H 3.132568 8.540025 5.760938 8.749288 1.080316 45 H 9.138158 2.733509 11.313530 2.160887 9.675668 46 H 7.405630 4.024592 8.792412 2.144887 7.173995 47 H 10.932725 5.075904 13.164987 3.406416 11.105901 48 H 9.555085 5.889512 11.091911 3.405840 9.031133 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808255 6.144739 8.076383 7.523523 8.388891 33 H 5.760590 4.917519 6.853143 6.159355 7.024274 34 H 6.967856 6.392532 8.195964 7.711715 8.523462 35 H 6.165426 4.640010 7.103090 5.822118 6.956023 36 H 7.644267 6.331739 8.697784 7.564936 8.663190 37 H 6.465347 5.532835 7.557252 6.772863 7.691312 38 H 6.941354 5.232839 7.797681 6.318503 7.526779 39 H 8.742551 6.938338 9.626677 8.016588 9.304312 40 H 11.146389 10.215099 12.380344 11.546086 12.563460 41 H 11.163754 9.421705 12.094723 10.501242 11.793738 42 H 9.253014 8.554445 10.402871 9.785314 10.644459 43 H 2.922140 4.302862 4.253103 5.302093 5.281332 44 H 9.922208 8.409966 10.686456 9.294159 10.398908 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348151 3.339771 0.000000 34 H 9.900910 2.572269 1.783362 0.000000 35 H 8.204466 3.061781 4.242458 4.689391 0.000000 36 H 9.946352 2.508469 4.738246 4.531343 1.778360 37 H 9.003817 2.491295 4.902259 4.834510 1.775070 38 H 8.704777 4.038026 2.551193 3.500769 3.436630 39 H 10.460718 4.280402 4.511956 4.671565 3.440644 40 H 13.928117 4.518467 6.127565 4.698537 6.484034 41 H 12.944131 5.765784 6.580098 6.222937 5.499917 42 H 11.950407 4.682609 3.642103 2.538433 6.704343 43 H 6.624266 5.171127 4.619716 5.177130 5.921572 44 H 11.423978 6.866470 4.775623 5.185164 7.119675 45 H 4.588547 6.831617 5.976384 6.978667 6.622308 46 H 4.604824 5.577375 4.406147 5.887866 3.796926 47 H 2.671637 8.955055 7.753339 9.040011 8.118682 48 H 2.672689 8.057879 6.640681 8.249681 6.050687 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948304 4.792831 0.000000 39 H 3.058450 4.609615 2.411433 0.000000 40 H 5.016274 6.225302 5.995511 4.955059 0.000000 41 H 4.446369 6.218215 4.747143 2.505785 4.295408 42 H 6.217108 6.996832 4.581967 5.353565 4.200166 43 H 6.845622 5.663566 6.590822 8.268681 9.346255 44 H 7.142167 8.295271 3.774011 4.624570 6.596562 45 H 7.947783 6.665681 7.467802 9.247824 11.186741 46 H 5.509384 4.938269 4.306015 5.913627 9.449630 47 H 9.680450 8.464386 8.834333 10.687395 13.290147 48 H 7.817146 7.195398 6.406452 7.993954 11.885795 41 42 43 44 45 41 H 0.000000 42 H 6.137096 0.000000 43 H 10.426374 7.483034 0.000000 44 H 5.531085 4.165461 9.327013 0.000000 45 H 11.601975 9.282975 2.275959 10.376409 0.000000 46 H 8.397927 7.972792 4.767855 7.614349 4.292868 47 H 13.148676 11.233815 4.712733 11.635929 2.464322 48 H 10.445813 10.201630 6.321604 9.276882 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891445 0.0619902 0.0599760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3178884677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2307 2043. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000038 -0.000003050 -0.000001712 2 9 0.000000009 -0.000002309 -0.000001039 3 9 0.000000040 0.000001169 -0.000001180 4 8 -0.000000033 0.000001421 0.000000429 5 7 -0.000000347 -0.000001103 0.000002254 6 7 -0.000000027 -0.000000148 -0.000000996 7 7 0.000000000 0.000000170 0.000003268 8 7 -0.000000316 -0.000001202 0.000004096 9 7 -0.000000083 0.000002657 0.000001263 10 6 -0.000000024 0.000000025 -0.000000070 11 6 0.000000107 -0.000000392 -0.000001680 12 6 -0.000000163 -0.000001298 0.000000969 13 6 -0.000000048 0.000000337 -0.000000348 14 6 0.000000185 0.000000932 -0.000002824 15 6 0.000000192 -0.000001014 -0.000001496 16 6 0.000000148 -0.000000852 -0.000000771 17 6 0.000000044 0.000001835 -0.000000272 18 6 0.000000020 -0.000001077 -0.000000928 19 6 0.000000026 -0.000000606 -0.000001105 20 6 0.000000076 0.000002136 -0.000000526 21 6 -0.000000158 -0.000001881 0.000002950 22 6 0.000000072 -0.000002665 -0.000001166 23 6 0.000000123 0.000000917 -0.000000852 24 6 0.000000052 -0.000000317 -0.000000450 25 6 -0.000000183 0.000000047 0.000004379 26 6 0.000000071 -0.000001066 -0.000000554 27 6 -0.000000006 0.000001249 0.000000005 28 6 -0.000000089 -0.000000339 -0.000000066 29 6 0.000000047 0.000001999 0.000000526 30 6 0.000000018 0.000001235 0.000000335 31 6 -0.000000000 0.000001984 0.000000852 32 1 0.000000105 -0.000001358 -0.000002204 33 1 -0.000000110 -0.000001304 0.000001435 34 1 -0.000000096 -0.000002478 0.000000584 35 1 0.000000174 0.000001916 -0.000002276 36 1 0.000000213 0.000001432 -0.000002991 37 1 0.000000253 0.000000673 -0.000003923 38 1 -0.000000041 0.000001498 0.000001565 39 1 0.000000045 0.000002756 0.000000087 40 1 0.000000075 -0.000001562 -0.000001388 41 1 0.000000074 0.000003294 -0.000000363 42 1 -0.000000242 -0.000002957 0.000002358 43 1 0.000000025 -0.000003556 -0.000001168 44 1 -0.000000308 0.000000997 0.000005141 45 1 0.000000031 -0.000002244 -0.000000991 46 1 0.000000023 0.000001831 0.000000108 47 1 0.000000010 -0.000000921 -0.000000166 48 1 -0.000000023 0.000003193 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005141 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000063 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= -6.23D-11 DEPred=-4.16D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.98241303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76651 0.23349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 0.00000 -0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 0.00000 2.49864 R13 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0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13971 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.036821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744514 -1.571548 2.611215 2 9 0 -3.549523 -0.897132 1.751073 3 9 0 -6.947286 -0.978540 -1.464785 4 8 0 -0.786412 0.288456 -1.238360 5 7 0 -2.180541 2.002259 0.773495 6 7 0 1.563261 -1.046926 0.241365 7 7 0 -1.974272 2.736716 -0.338694 8 7 0 -3.798902 3.473440 0.762282 9 7 0 8.678245 0.816074 -1.719466 10 6 0 -1.504055 -0.188462 -0.127707 11 6 0 -0.870757 -1.550145 0.279578 12 6 0 -1.369842 0.828211 1.031402 13 6 0 -2.977506 -0.400393 -0.488773 14 6 0 -0.778376 -2.495446 -0.920801 15 6 0 0.492175 -1.365257 0.895441 16 6 0 -3.933656 -0.749688 0.462331 17 6 0 -3.426572 -0.254417 -1.801824 18 6 0 2.659917 -0.941211 1.072560 19 6 0 -5.271454 -0.949389 0.170829 20 6 0 -4.760803 -0.446789 -2.148062 21 6 0 -3.278495 2.444666 1.407145 22 6 0 2.403262 -1.186793 2.393780 23 6 0 -5.659413 -0.790788 -1.151155 24 6 0 3.963377 -0.574834 0.487431 25 6 0 -2.968169 3.607879 -0.299666 26 6 0 5.148923 -0.668148 1.227464 27 6 0 4.018650 -0.123128 -0.836929 28 6 0 6.363550 -0.309348 0.665078 29 6 0 5.229501 0.236609 -1.409433 30 6 0 6.405835 0.145841 -0.657932 31 6 0 7.664688 0.517189 -1.246624 32 1 0 -1.528603 -1.982806 1.041199 33 1 0 -0.322153 1.130807 1.103932 34 1 0 -1.694226 0.405382 1.982315 35 1 0 -0.109011 -2.071940 -1.670132 36 1 0 -1.764311 -2.646618 -1.366333 37 1 0 -0.385579 -3.463903 -0.603914 38 1 0 -1.010281 1.228989 -1.350740 39 1 0 -2.700458 0.008105 -2.562258 40 1 0 -5.980411 -1.215622 0.944451 41 1 0 -5.107671 -0.334445 -3.168016 42 1 0 -3.645449 1.993834 2.318763 43 1 0 3.080923 -1.154924 3.233785 44 1 0 -3.090191 4.364754 -1.060806 45 1 0 5.128717 -1.036417 2.247646 46 1 0 3.098654 -0.057556 -1.406036 47 1 0 7.280451 -0.384489 1.238731 48 1 0 5.271337 0.588708 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430964 0.000000 3 F 8.725207 4.679013 0.000000 4 O 4.541209 4.239943 6.293880 0.000000 5 N 4.970439 3.352050 6.051192 2.988022 0.000000 6 N 2.561594 5.333125 8.680153 3.081200 4.857648 7 N 5.886842 4.478102 6.308889 2.866075 1.348681 8 N 7.036555 4.487962 5.890015 4.818899 2.187143 9 N 9.348777 12.825679 15.730313 9.491553 11.204246 10 C 3.804036 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347735 2.385729 3.818253 12 C 3.567234 2.871540 6.372063 2.404900 1.449875 13 C 4.983470 2.364501 4.128681 2.416049 2.828641 14 C 3.955745 4.168066 6.375922 2.801968 5.006601 15 C 1.746457 4.157712 7.814461 2.987081 4.300981 16 C 5.213295 1.352832 3.584427 3.724949 3.277720 17 C 6.213510 3.612655 3.610177 2.753662 3.643823 18 C 2.536445 6.246556 9.936693 4.327772 5.673049 19 C 6.521843 2.337722 2.341901 4.861448 4.316152 20 C 7.363716 4.107707 2.351667 4.142937 4.603377 21 C 5.810711 3.370364 5.781552 4.225922 1.342661 22 C 1.716613 5.994383 10.117542 5.053990 5.814346 23 C 7.468287 3.589690 1.338742 4.991846 4.858801 24 C 3.983086 7.625243 11.091289 5.126803 6.668655 25 C 7.005977 4.983837 6.182727 4.081639 2.085677 26 C 4.704223 8.717199 12.396081 6.497967 7.813975 27 C 4.970673 8.035800 11.017155 4.839335 6.748385 28 C 6.078993 9.989689 13.496759 7.423099 8.851936 29 C 6.288891 9.399225 12.237394 6.018568 7.924104 30 C 6.759238 10.295642 13.424645 7.217038 8.900625 31 C 8.193567 11.693802 14.689949 8.454198 10.159470 32 H 2.793053 2.401401 6.053977 3.302403 4.046903 33 H 3.272981 3.866167 7.412155 2.532079 2.078995 34 H 3.201753 2.278627 6.433691 3.348215 2.061010 35 H 4.394182 4.992188 6.928182 2.493345 5.182822 36 H 4.823989 3.995736 5.445679 3.096341 5.134605 37 H 3.898099 4.705828 7.069238 3.826669 5.915917 38 H 5.159401 4.537553 6.335158 0.973319 2.545551 39 H 6.413109 4.488339 4.495939 2.344116 3.920996 40 H 6.937537 2.580948 2.606813 5.831342 4.982268 41 H 8.317332 5.190557 2.588443 4.773349 5.437259 42 H 5.662973 2.947738 5.835441 4.871913 2.129291 43 H 2.453563 6.799096 11.075769 6.086025 6.610888 44 H 7.964194 5.983736 6.602361 4.685630 3.126261 45 H 4.431679 8.693551 12.633897 6.992587 8.051827 46 H 4.896168 7.407462 10.088240 3.904046 6.071499 47 H 6.783163 10.854199 14.494496 8.465407 9.768490 48 H 7.114332 9.875763 12.356801 6.181924 8.235112 6 7 8 9 10 6 N 0.000000 7 N 5.212155 0.000000 8 N 7.032628 2.254814 0.000000 9 N 7.611742 10.911990 12.996149 0.000000 10 C 3.206494 2.970234 4.412248 10.354807 0.000000 11 C 2.485787 4.469584 5.834676 10.038855 1.555997 12 C 3.569789 2.425880 3.601388 10.417845 1.547634 13 C 4.644317 3.297037 4.152880 11.783503 1.531777 14 C 2.988663 5.398568 6.898112 10.051454 2.545149 15 C 1.294749 4.942937 6.468698 8.866098 2.533103 16 C 5.509381 4.078706 4.235911 12.894647 2.562437 17 C 5.449874 3.632740 4.539845 12.152339 2.550115 18 C 1.380113 6.082310 7.829544 6.863216 4.398401 19 C 6.835775 4.971759 4.698898 14.187465 3.855052 20 C 6.786996 4.601442 4.976299 13.505056 3.841220 21 C 6.082176 2.198692 1.321003 12.465619 3.526722 22 C 2.314747 6.482526 7.927572 7.765673 4.756226 23 C 7.360146 5.165622 5.030546 14.438609 4.321718 24 C 2.458449 6.848687 8.758826 5.388414 5.515477 25 C 6.518725 1.322225 1.354964 12.060222 4.072518 26 C 3.738025 8.048966 9.870801 4.831503 6.806519 27 C 2.836381 6.658984 8.752537 4.834542 5.568441 28 C 4.875072 8.933383 10.844094 3.508623 7.908371 29 C 4.220653 7.700089 9.833895 3.510803 6.867626 30 C 5.067736 8.777285 10.827123 2.596135 7.934687 31 C 6.472092 9.932783 12.007873 1.157675 9.263680 32 H 3.327947 4.937268 5.916306 10.937767 2.141638 33 H 3.006881 2.718384 4.206238 9.438104 2.157383 34 H 3.968794 3.301610 3.915498 11.020889 2.200229 35 H 2.738790 5.326828 7.091063 9.249807 2.805835 36 H 4.026965 5.484562 6.791589 11.007357 2.764861 37 H 3.217803 6.406401 7.851369 10.085414 3.493748 38 H 3.786517 2.055907 4.156781 9.704329 1.936180 39 H 5.210825 3.594009 4.926225 11.438444 2.719753 40 H 7.578244 5.772052 5.174888 15.036637 4.716179 41 H 7.525480 5.220659 5.626732 13.909474 4.717079 42 H 6.379065 3.225955 2.153002 13.021822 3.915763 43 H 3.357013 7.311804 8.652288 7.729783 5.766776 44 H 7.255105 2.101720 2.149503 12.309470 4.911036 45 H 4.091179 8.448558 10.111750 5.636386 7.096125 46 H 2.459719 5.889122 8.046479 5.656262 4.778723 47 H 5.841217 9.893437 11.741495 3.485126 8.892307 48 H 4.856240 7.842409 10.040298 3.488463 7.199252 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899695 3.067910 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171038 3.063780 1.393136 3.862191 4.489375 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401307 5.874588 4.267434 2.215917 19 C 4.442844 4.372987 2.449217 4.875417 5.823866 20 C 4.716279 4.820086 2.436296 4.643586 6.140054 21 C 4.798658 2.529242 3.432121 6.006216 5.384728 22 C 3.914215 4.489168 6.154690 4.777221 2.434979 23 C 5.055180 5.077907 2.789943 5.175272 6.508503 24 C 4.935918 5.541449 7.011367 5.306231 3.583362 25 C 5.598202 3.471735 4.012741 6.513952 6.175300 26 C 6.157350 6.691175 8.309995 6.564064 4.720329 27 C 5.214333 5.782003 7.010299 5.352233 4.120682 28 C 7.350060 7.825189 9.412491 7.635519 5.970013 29 C 6.577111 7.061091 8.283016 6.617966 5.506421 30 C 7.530211 7.986278 9.400749 7.658876 6.298235 31 C 8.913865 9.322493 10.708529 8.970366 7.718613 32 H 1.095456 2.815513 2.635178 2.162194 2.118055 33 H 2.857976 1.092922 3.454299 4.178205 2.633806 34 H 2.720569 1.090066 2.898682 4.204957 3.016091 35 H 2.157289 4.159189 3.523910 1.090369 2.728185 36 H 2.170188 4.240186 2.699534 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225057 2.442235 2.695895 3.756335 3.746040 39 H 3.721825 3.918865 2.131424 3.557605 4.902521 40 H 5.163577 5.044022 3.425809 5.672590 6.474501 41 H 5.596005 5.740927 3.423491 5.335044 6.995179 42 H 4.941354 2.862580 3.749764 6.234462 5.516273 43 H 4.949678 5.347207 7.150617 5.826815 3.494812 44 H 6.458215 4.454669 4.800682 7.240610 7.035145 45 H 6.334895 6.869305 8.579241 6.860144 4.840880 46 H 4.563479 5.166541 6.154562 4.605446 3.714918 47 H 8.289809 8.737345 10.402414 8.606069 6.867347 48 H 7.047261 7.494805 8.532638 6.957084 6.143614 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624520 6.766026 0.000000 19 C 1.383674 2.788894 7.982469 0.000000 20 C 2.755008 1.391782 8.104562 2.427061 0.000000 21 C 3.394968 4.195766 6.844037 4.125526 4.816351 22 C 6.639133 7.242885 1.368139 7.993693 8.514679 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899008 7.743042 1.474997 9.247844 9.114468 25 C 4.527825 4.169405 7.365634 5.127882 4.803169 26 C 9.115115 9.104223 2.508727 10.477587 10.471191 27 C 8.082069 7.508635 2.482250 9.381061 8.882715 28 C 10.308611 10.096292 3.779179 11.663072 11.475359 29 C 9.404240 8.678864 3.761690 10.685217 10.040855 30 C 10.438488 9.906812 4.267105 11.757782 11.281201 31 C 11.791823 11.131921 5.705548 13.095945 12.495385 32 H 2.764045 3.830456 4.316202 3.979249 4.793521 33 H 4.121998 4.472101 3.631389 5.449171 5.724149 34 H 2.942718 4.213794 4.647529 4.232427 5.214413 35 H 4.574239 3.785095 4.058062 5.594647 4.950626 36 H 3.412978 2.945402 5.332017 4.188497 3.798593 37 H 4.592678 4.580767 4.295298 5.549304 5.534433 38 H 3.968440 2.870964 4.904336 5.021762 4.184539 39 H 3.353083 1.083707 6.545741 3.872541 2.150234 40 H 2.153773 3.871438 8.645634 1.082586 3.412065 41 H 3.837988 2.167713 8.870517 3.398951 1.083164 42 H 3.325104 4.699125 7.065773 3.989996 5.210871 43 H 7.553112 8.277425 2.212197 8.898659 9.537211 44 H 5.402675 4.690309 8.109763 5.874942 5.208072 45 H 9.241005 9.497510 2.735848 10.605861 10.838473 46 H 7.309120 6.540182 2.667728 8.563911 7.903997 47 H 11.246883 11.131139 4.656919 12.609911 12.508639 48 H 9.742296 8.761519 4.632128 10.968212 10.089494 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762545 8.816469 0.000000 24 C 7.899871 2.538231 9.763692 0.000000 25 C 2.088677 7.687379 5.226481 8.133937 0.000000 26 C 8.985726 3.027861 11.067656 1.400670 9.300737 27 C 8.054673 3.765414 9.706154 1.400365 7.938810 28 C 10.055063 4.409331 12.168900 2.421337 10.166433 29 C 9.230094 4.947537 10.940325 2.420662 8.933019 30 C 10.165401 5.206674 12.111596 2.792281 9.999300 31 C 11.424137 6.621080 13.388487 4.230740 11.113358 32 H 4.774782 4.233518 4.826066 5.696568 5.926721 33 H 3.249326 3.803007 6.104449 4.653499 3.886820 34 H 2.645639 4.415170 5.193474 5.933293 4.133564 35 H 6.317831 4.859052 5.719935 4.845694 6.504867 36 H 5.992170 5.799845 4.319980 6.366721 6.458002 37 H 6.879281 4.684980 5.937873 5.333964 7.534749 38 H 3.772081 5.613351 5.072846 5.600886 3.255333 39 H 4.693305 7.213741 3.374146 7.351674 4.260206 40 H 4.572979 8.508076 2.162195 9.974888 5.821305 41 H 5.656981 9.384785 2.140186 9.782841 5.324173 42 H 1.081181 6.834392 4.883698 8.236872 3.149607 43 H 7.532321 1.079745 9.785386 2.942396 8.471191 44 H 3.132568 8.540015 5.760962 8.749250 1.080316 45 H 9.138139 2.733509 11.313529 2.160887 9.675631 46 H 7.405615 4.024593 8.792403 2.144887 7.173967 47 H 10.932696 5.075904 13.164981 3.406416 11.105849 48 H 9.555058 5.889514 11.091897 3.405840 9.031086 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808258 6.144737 8.076386 7.523521 8.388891 33 H 5.760570 4.917506 6.853121 6.159339 7.024254 34 H 6.967851 6.392528 8.195956 7.711707 8.523453 35 H 6.165433 4.640009 7.103097 5.822119 6.956028 36 H 7.644274 6.331739 8.697792 7.564936 8.663194 37 H 6.465362 5.532840 7.557269 6.772871 7.691325 38 H 6.941330 5.232817 7.797653 6.318477 7.526750 39 H 8.742545 6.938329 9.626667 8.016575 9.304300 40 H 11.146385 10.215091 12.380338 11.546076 12.563451 41 H 11.163750 9.421697 12.094716 10.501231 11.793728 42 H 9.253003 8.554434 10.402854 9.785296 10.644440 43 H 2.922140 4.302865 4.253104 5.302097 5.281335 44 H 9.922161 8.409924 10.686399 9.294105 10.398848 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150349 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348130 3.339767 0.000000 34 H 9.900899 2.572269 1.783362 0.000000 35 H 8.204471 3.061781 4.242458 4.689392 0.000000 36 H 9.946357 2.508469 4.738246 4.531342 1.778360 37 H 9.003831 2.491295 4.902257 4.834511 1.775070 38 H 8.704745 4.038027 2.551192 3.500767 3.436631 39 H 10.460703 4.280406 4.511956 4.671560 3.440650 40 H 13.928107 4.518465 6.127565 4.698532 6.484032 41 H 12.944118 5.765788 6.580098 6.222930 5.499922 42 H 11.950383 4.682614 3.642104 2.538434 6.704342 43 H 6.624268 5.171127 4.619715 5.177140 5.921571 44 H 11.423909 6.866476 4.775619 5.185164 7.119673 45 H 4.588547 6.831623 5.976364 6.978663 6.622318 46 H 4.604824 5.577370 4.406140 5.887863 3.796921 47 H 2.671638 8.955059 7.753315 9.040003 8.118690 48 H 2.672689 8.057875 6.640667 8.249673 6.050685 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948308 4.792833 0.000000 39 H 3.058458 4.609623 2.411437 0.000000 40 H 5.016271 6.225299 5.995517 4.955059 0.000000 41 H 4.446376 6.218221 4.747149 2.505785 4.295408 42 H 6.217107 6.996834 4.581959 5.353550 4.200165 43 H 6.845621 5.663564 6.590817 8.268683 9.346257 44 H 7.142174 8.295273 3.774004 4.624569 6.596592 45 H 7.947794 6.665700 7.467781 9.247821 11.186740 46 H 5.509378 4.938268 4.305997 5.913617 9.449621 47 H 9.680460 8.464405 8.834304 10.687385 13.290142 48 H 7.817144 7.195403 6.406426 7.993939 11.885783 41 42 43 44 45 41 H 0.000000 42 H 6.137078 0.000000 43 H 10.426376 7.483049 0.000000 44 H 5.531097 4.165461 9.327004 0.000000 45 H 11.601974 9.282966 2.275956 10.376365 0.000000 46 H 8.397917 7.972782 4.767858 7.614316 4.292868 47 H 13.148669 11.233797 4.712733 11.635867 2.464322 48 H 10.445798 10.201611 6.321608 9.276827 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891433 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3182104652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3378 1635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1444 730. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000031 -0.000002957 -0.000001647 2 9 0.000000001 -0.000002302 -0.000000961 3 9 0.000000107 0.000001171 -0.000001146 4 8 -0.000000004 0.000001272 0.000000430 5 7 -0.000000049 -0.000001096 0.000002604 6 7 0.000000122 -0.000000221 -0.000001060 7 7 -0.000000305 0.000000252 0.000003326 8 7 -0.000000193 -0.000001116 0.000004017 9 7 -0.000000020 0.000002603 0.000001245 10 6 0.000000042 0.000000017 -0.000000120 11 6 0.000000092 -0.000000449 -0.000001733 12 6 -0.000000064 -0.000001329 0.000001105 13 6 0.000000068 0.000000318 -0.000000464 14 6 0.000000189 0.000001008 -0.000002797 15 6 0.000000075 -0.000001030 -0.000001451 16 6 0.000000005 -0.000000867 -0.000000814 17 6 0.000000042 0.000001830 -0.000000240 18 6 0.000000032 -0.000001090 -0.000000940 19 6 0.000000042 -0.000000600 -0.000001101 20 6 0.000000058 0.000002121 -0.000000467 21 6 -0.000000258 -0.000001932 0.000002791 22 6 0.000000046 -0.000002582 -0.000001262 23 6 0.000000087 0.000000889 -0.000000902 24 6 0.000000028 -0.000000290 -0.000000460 25 6 -0.000000401 0.000000194 0.000004227 26 6 -0.000000059 -0.000001093 -0.000000581 27 6 -0.000000020 0.000001258 0.000000121 28 6 0.000000015 -0.000000398 -0.000000014 29 6 -0.000000134 0.000002031 0.000000450 30 6 -0.000000047 0.000001178 0.000000450 31 6 0.000000134 0.000002061 0.000000788 32 1 0.000000132 -0.000001339 -0.000002236 33 1 -0.000000089 -0.000001334 0.000001446 34 1 -0.000000070 -0.000002441 0.000000554 35 1 0.000000181 0.000001923 -0.000002301 36 1 0.000000204 0.000001445 -0.000002987 37 1 0.000000262 0.000000654 -0.000003915 38 1 -0.000000101 0.000001466 0.000001538 39 1 0.000000051 0.000002769 0.000000083 40 1 0.000000065 -0.000001561 -0.000001410 41 1 0.000000079 0.000003286 -0.000000364 42 1 -0.000000189 -0.000002998 0.000002386 43 1 0.000000009 -0.000003561 -0.000001165 44 1 -0.000000303 0.000000975 0.000005158 45 1 0.000000034 -0.000002284 -0.000000999 46 1 0.000000036 0.000001877 0.000000130 47 1 0.000000031 -0.000000959 -0.000000200 48 1 0.000000009 0.000003232 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 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= -2.50D-11 DEPred=-1.04D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.15038488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28791 0.71209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 0.00000 0.00000 2.94041 R17 2.92460 0.00000 0.00000 -0.00000 0.00000 2.92460 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 -0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 -0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 -0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 -0.00000 0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 -0.00000 0.00000 -0.00000 1.87722 A3 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 0.00000 0.00000 -0.00000 0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93027 -0.00000 -0.00000 0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 -0.00000 1.90936 A14 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A15 1.93878 -0.00000 -0.00000 0.00000 -0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 -0.00000 0.00000 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1.98867 0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 -0.00000 0.00000 0.00000 2.11492 A38 2.17960 -0.00000 0.00000 -0.00000 -0.00000 2.17960 A39 2.07466 0.00000 -0.00000 0.00000 -0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 0.00000 2.04822 A41 2.16028 -0.00000 0.00000 -0.00000 0.00000 2.16028 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06010 -0.00000 0.00000 -0.00000 0.00000 2.06010 A44 2.09583 0.00000 -0.00000 0.00000 -0.00000 2.09583 A45 2.00292 0.00000 0.00000 -0.00000 0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 0.00000 2.07409 A47 2.20614 -0.00000 -0.00000 0.00000 -0.00000 2.20614 A48 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 A49 2.11543 -0.00000 0.00000 -0.00000 0.00000 2.11543 A50 2.12482 -0.00000 -0.00000 0.00000 -0.00000 2.12482 A51 2.06812 0.00000 0.00000 -0.00000 0.00000 2.06812 A52 2.12576 -0.00000 -0.00000 0.00000 -0.00000 2.12576 A53 2.08930 -0.00000 0.00000 -0.00000 0.00000 2.08930 A54 1.92664 0.00000 0.00000 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0.00000 -0.00000 -0.00477 D25 3.13130 -0.00000 -0.00000 0.00000 -0.00000 3.13130 D26 0.01682 0.00000 0.00000 -0.00000 0.00000 0.01682 D27 -3.13040 0.00000 0.00000 -0.00000 -0.00000 -3.13040 D28 -0.00737 -0.00000 -0.00000 0.00000 -0.00000 -0.00737 D29 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D30 -0.90952 0.00000 0.00000 -0.00000 -0.00000 -0.90952 D31 1.23911 -0.00000 0.00000 -0.00000 -0.00000 1.23911 D32 -2.99363 0.00000 0.00000 -0.00000 -0.00000 -2.99363 D33 -2.97548 -0.00000 0.00000 -0.00000 -0.00000 -2.97548 D34 -0.82686 -0.00000 0.00000 -0.00000 -0.00000 -0.82686 D35 1.22359 0.00000 0.00000 -0.00000 -0.00000 1.22359 D36 1.18433 -0.00000 -0.00000 -0.00000 -0.00000 1.18433 D37 -2.95023 -0.00000 0.00000 -0.00000 -0.00000 -2.95023 D38 -0.89977 -0.00000 0.00000 -0.00000 -0.00000 -0.89978 D39 1.29236 0.00000 0.00000 -0.00000 0.00000 1.29236 D40 -0.78820 -0.00000 0.00000 -0.00000 0.00000 -0.78820 D41 -2.89797 0.00000 0.00000 -0.00000 0.00000 -2.89797 D42 -2.94350 0.00000 0.00000 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-0.00000 -0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D83 3.13377 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D88 0.00685 0.00000 0.00000 -0.00000 0.00000 0.00685 D89 -2.95275 0.00000 0.00001 0.00000 0.00001 -2.95274 D90 0.18920 0.00000 0.00001 0.00000 0.00001 0.18921 D91 0.19861 0.00000 0.00001 0.00000 0.00001 0.19862 D92 -2.94263 0.00000 0.00001 0.00000 0.00001 -2.94261 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 -0.00000 3.13854 D97 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 -0.00000 0.00000 0.00000 -3.13240 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 -0.00000 0.00000 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D108 3.13653 0.00000 -0.00000 0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D124 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.828790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571539 2.611218 2 9 0 -3.549525 -0.897130 1.751073 3 9 0 -6.947284 -0.978546 -1.464790 4 8 0 -0.786411 0.288459 -1.238357 5 7 0 -2.180545 2.002261 0.773497 6 7 0 1.563262 -1.046924 0.241366 7 7 0 -1.974276 2.736718 -0.338693 8 7 0 -3.798910 3.473438 0.762281 9 7 0 8.678248 0.816065 -1.719469 10 6 0 -1.504055 -0.188460 -0.127705 11 6 0 -0.870756 -1.550142 0.279581 12 6 0 -1.369845 0.828213 1.031404 13 6 0 -2.977506 -0.400393 -0.488773 14 6 0 -0.778375 -2.495444 -0.920798 15 6 0 0.492176 -1.365253 0.895443 16 6 0 -3.933657 -0.749688 0.462330 17 6 0 -3.426570 -0.254419 -1.801824 18 6 0 2.659918 -0.941208 1.072560 19 6 0 -5.271453 -0.949391 0.170827 20 6 0 -4.760800 -0.446793 -2.148064 21 6 0 -3.278501 2.444665 1.407144 22 6 0 2.403263 -1.186785 2.393781 23 6 0 -5.659412 -0.790792 -1.151159 24 6 0 3.963378 -0.574833 0.487431 25 6 0 -2.968175 3.607878 -0.299667 26 6 0 5.148926 -0.668159 1.227459 27 6 0 4.018650 -0.123119 -0.836926 28 6 0 6.363553 -0.309361 0.665073 29 6 0 5.229501 0.236615 -1.409431 30 6 0 6.405837 0.145837 -0.657934 31 6 0 7.664690 0.517183 -1.246626 32 1 0 -1.528602 -1.982803 1.041202 33 1 0 -0.322156 1.130811 1.103935 34 1 0 -1.694228 0.405384 1.982317 35 1 0 -0.109011 -2.071938 -1.670130 36 1 0 -1.764310 -2.646618 -1.366329 37 1 0 -0.385577 -3.463901 -0.603910 38 1 0 -1.010283 1.228992 -1.350738 39 1 0 -2.700455 0.008104 -2.562258 40 1 0 -5.980412 -1.215624 0.944448 41 1 0 -5.107667 -0.334450 -3.168019 42 1 0 -3.645455 1.993833 2.318762 43 1 0 3.080924 -1.154914 3.233786 44 1 0 -3.090198 4.364753 -1.060807 45 1 0 5.128720 -1.036436 2.247639 46 1 0 3.098653 -0.057539 -1.406031 47 1 0 7.280456 -0.384512 1.238723 48 1 0 5.271337 0.588722 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430966 0.000000 3 F 8.725208 4.679013 0.000000 4 O 4.541207 4.239943 6.293880 0.000000 5 N 4.970437 3.352049 6.051193 2.988023 0.000000 6 N 2.561594 5.333128 8.680152 3.081200 4.857652 7 N 5.886840 4.478100 6.308889 2.866076 1.348681 8 N 7.036553 4.487958 5.890014 4.818899 2.187143 9 N 9.348776 12.825683 15.730313 9.491555 11.204254 10 C 3.804035 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347735 2.385729 3.818254 12 C 3.567232 2.871540 6.372064 2.404900 1.449875 13 C 4.983470 2.364501 4.128681 2.416048 2.828641 14 C 3.955747 4.168066 6.375919 2.801968 5.006602 15 C 1.746458 4.157714 7.814461 2.987080 4.300982 16 C 5.213296 1.352832 3.584427 3.724949 3.277720 17 C 6.213510 3.612655 3.610177 2.753661 3.643825 18 C 2.536445 6.246560 9.936693 4.327771 5.673052 19 C 6.521845 2.337722 2.341901 4.861448 4.316152 20 C 7.363716 4.107707 2.351667 4.142937 4.603379 21 C 5.810710 3.370361 5.781552 4.225921 1.342661 22 C 1.716613 5.994386 10.117543 5.053988 5.814347 23 C 7.468288 3.589690 1.338742 4.991845 4.858802 24 C 3.983086 7.625246 11.091289 5.126803 6.668661 25 C 7.005975 4.983834 6.182727 4.081639 2.085677 26 C 4.704223 8.717204 12.396081 6.497968 7.813985 27 C 4.970672 8.035802 11.017154 4.839335 6.748386 28 C 6.078993 9.989694 13.496759 7.423101 8.851947 29 C 6.288891 9.399227 12.237393 6.018568 7.924106 30 C 6.759238 10.295646 13.424644 7.217040 8.900632 31 C 8.193567 11.693806 14.689948 8.454200 10.159478 32 H 2.793054 2.401402 6.053977 3.302403 4.046903 33 H 3.272978 3.866167 7.412156 2.532078 2.078995 34 H 3.201752 2.278628 6.433693 3.348215 2.061010 35 H 4.394183 4.992188 6.928177 2.493345 5.182823 36 H 4.823990 3.995735 5.445675 3.096343 5.134606 37 H 3.898101 4.705829 7.069236 3.826669 5.915917 38 H 5.159398 4.537553 6.335157 0.973319 2.545552 39 H 6.413108 4.488339 4.495939 2.344115 3.920998 40 H 6.937539 2.580948 2.606813 5.831342 4.982268 41 H 8.317332 5.190557 2.588443 4.773349 5.437261 42 H 5.662972 2.947735 5.835442 4.871912 2.129291 43 H 2.453563 6.799099 11.075770 6.086023 6.610887 44 H 7.964192 5.983733 6.602360 4.685629 3.126261 45 H 4.431679 8.693557 12.633897 6.992589 8.051840 46 H 4.896167 7.407462 10.088239 3.904043 6.071494 47 H 6.783163 10.854205 14.494497 8.465409 9.768503 48 H 7.114331 9.875765 12.356800 6.181924 8.235112 6 7 8 9 10 6 N 0.000000 7 N 5.212158 0.000000 8 N 7.032632 2.254814 0.000000 9 N 7.611743 10.911999 12.996160 0.000000 10 C 3.206495 2.970234 4.412248 10.354810 0.000000 11 C 2.485787 4.469584 5.834675 10.038856 1.555997 12 C 3.569792 2.425880 3.601388 10.417851 1.547634 13 C 4.644317 3.297037 4.152879 11.783505 1.531777 14 C 2.988662 5.398569 6.898111 10.051452 2.545149 15 C 1.294749 4.942938 6.468699 8.866098 2.533103 16 C 5.509383 4.078706 4.235909 12.894649 2.562437 17 C 5.449873 3.632741 4.539844 12.152339 2.550115 18 C 1.380113 6.082313 7.829548 6.863216 4.398402 19 C 6.835776 4.971759 4.698895 14.187467 3.855052 20 C 6.786995 4.601443 4.976299 13.505055 3.841220 21 C 6.082179 2.198692 1.321003 12.465629 3.526722 22 C 2.314747 6.482526 7.927573 7.765673 4.756226 23 C 7.360146 5.165622 5.030544 14.438610 4.321718 24 C 2.458449 6.848692 8.758833 5.388414 5.515478 25 C 6.518729 1.322225 1.354964 12.060233 4.072518 26 C 3.738024 8.048976 9.870814 4.831503 6.806522 27 C 2.836382 6.658984 8.752538 4.834542 5.568442 28 C 4.875071 8.933395 10.844107 3.508623 7.908374 29 C 4.220653 7.700091 9.833898 3.510803 6.867627 30 C 5.067736 8.777293 10.827132 2.596135 7.934689 31 C 6.472092 9.932791 12.007884 1.157675 9.263682 32 H 3.327947 4.937268 5.916304 10.937767 2.141638 33 H 3.006885 2.718384 4.206239 9.438111 2.157383 34 H 3.968797 3.301610 3.915498 11.020895 2.200229 35 H 2.738789 5.326829 7.091062 9.249806 2.805835 36 H 4.026964 5.484562 6.791587 11.007356 2.764862 37 H 3.217801 6.406401 7.851368 10.085410 3.493748 38 H 3.786519 2.055908 4.156781 9.704334 1.936179 39 H 5.210823 3.594010 4.926225 11.438443 2.719753 40 H 7.578246 5.772052 5.174885 15.036639 4.716179 41 H 7.525478 5.220661 5.626732 13.909473 4.717079 42 H 6.379068 3.225955 2.153002 13.021832 3.915763 43 H 3.357013 7.311802 8.652288 7.729782 5.766775 44 H 7.255108 2.101720 2.149503 12.309481 4.911036 45 H 4.091177 8.448571 10.111767 5.636386 7.096128 46 H 2.459721 5.889116 8.046474 5.656263 4.778722 47 H 5.841217 9.893451 11.741512 3.485126 8.892311 48 H 4.856241 7.842409 10.040297 3.488463 7.199253 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880433 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862190 4.489376 17 C 3.541656 3.664614 1.395375 3.579293 4.885260 18 C 3.669506 4.401310 5.874588 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875416 5.823867 20 C 4.716278 4.820087 2.436296 4.643583 6.140053 21 C 4.798658 2.529242 3.432120 6.006215 5.384729 22 C 3.914215 4.489168 6.154690 4.777222 2.434979 23 C 5.055180 5.077907 2.789944 5.175270 6.508503 24 C 4.935918 5.541454 7.011367 5.306230 3.583362 25 C 5.598202 3.471735 4.012740 6.513952 6.175301 26 C 6.157349 6.691183 8.309997 6.564060 4.720328 27 C 5.214334 5.782004 7.010299 5.352235 4.120682 28 C 7.350060 7.825197 9.412493 7.635515 5.970013 29 C 6.577112 7.061093 8.283016 6.617968 5.506422 30 C 7.530211 7.986283 9.400750 7.658875 6.298235 31 C 8.913865 9.322499 10.708530 8.970365 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857977 1.092922 3.454299 4.178206 2.633807 34 H 2.720570 1.090066 2.898683 4.204957 3.016092 35 H 2.157289 4.159190 3.523908 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225057 2.442235 2.695894 3.756335 3.746040 39 H 3.721824 3.918866 2.131424 3.557603 4.902519 40 H 5.163577 5.044023 3.425809 5.672589 6.474502 41 H 5.596004 5.740928 3.423491 5.335041 6.995178 42 H 4.941353 2.862580 3.749763 6.234461 5.516274 43 H 4.949678 5.347207 7.150617 5.826816 3.494812 44 H 6.458215 4.454669 4.800680 7.240609 7.035145 45 H 6.334893 6.869315 8.579243 6.860137 4.840878 46 H 4.563481 5.166538 6.154561 4.605452 3.714919 47 H 8.289808 8.737355 10.402417 8.606063 6.867346 48 H 7.047263 7.494806 8.532638 6.957088 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766025 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394966 4.195766 6.844041 4.125524 4.816352 22 C 6.639135 7.242884 1.368139 7.993695 8.514678 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899010 7.743041 1.474997 9.247845 9.114467 25 C 4.527823 4.169405 7.365638 5.127880 4.803169 26 C 9.115118 9.104223 2.508727 10.477589 10.471190 27 C 8.082070 7.508634 2.482250 9.381062 8.882713 28 C 10.308614 10.096292 3.779179 11.663074 11.475359 29 C 9.404241 8.678863 3.761690 10.685218 10.040854 30 C 10.438491 9.906811 4.267105 11.757783 11.281200 31 C 11.791825 11.131921 5.705548 13.095947 12.495385 32 H 2.764046 3.830456 4.316202 3.979250 4.793521 33 H 4.121999 4.472101 3.631393 5.449172 5.724150 34 H 2.942719 4.213795 4.647532 4.232429 5.214414 35 H 4.574237 3.785091 4.058062 5.594644 4.950622 36 H 3.412976 2.945400 5.332016 4.188494 3.798591 37 H 4.592678 4.580765 4.295296 5.549303 5.534431 38 H 3.968439 2.870963 4.904336 5.021761 4.184538 39 H 3.353083 1.083707 6.545739 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870515 3.398951 1.083164 42 H 3.325103 4.699125 7.065777 3.989995 5.210872 43 H 7.553114 8.277424 2.212197 8.898661 9.537210 44 H 5.402673 4.690309 8.109766 5.874940 5.208071 45 H 9.241008 9.497510 2.735848 10.605864 10.838473 46 H 7.309120 6.540180 2.667728 8.563911 7.903995 47 H 11.246887 11.131139 4.656919 12.609913 12.508639 48 H 9.742297 8.761518 4.632128 10.968212 10.089492 21 22 23 24 25 21 C 0.000000 22 C 6.814934 0.000000 23 C 4.762544 8.816469 0.000000 24 C 7.899877 2.538231 9.763692 0.000000 25 C 2.088677 7.687379 5.226480 8.133942 0.000000 26 C 8.985738 3.027861 11.067656 1.400670 9.300749 27 C 8.054675 3.765413 9.706153 1.400365 7.938810 28 C 10.055075 4.409331 12.168901 2.421337 10.166446 29 C 9.230097 4.947536 10.940324 2.420662 8.933022 30 C 10.165410 5.206673 12.111596 2.792281 9.999309 31 C 11.424146 6.621079 13.388487 4.230740 11.113368 32 H 4.774781 4.233519 4.826067 5.696568 5.926720 33 H 3.249327 3.803007 6.104449 4.653504 3.886821 34 H 2.645640 4.415172 5.193475 5.933297 4.133565 35 H 6.317830 4.859053 5.719931 4.845693 6.504867 36 H 5.992169 5.799846 4.319977 6.366720 6.458001 37 H 6.879280 4.684980 5.937872 5.333961 7.534748 38 H 3.772081 5.613350 5.072845 5.600888 3.255333 39 H 4.693306 7.213739 3.374146 7.351673 4.260207 40 H 4.572977 8.508079 2.162195 9.974890 5.821303 41 H 5.656982 9.384784 2.140186 9.782839 5.324174 42 H 1.081181 6.834394 4.883698 8.236878 3.149607 43 H 7.532322 1.079745 9.785387 2.942395 8.471191 44 H 3.132568 8.540015 5.760961 8.749256 1.080316 45 H 9.138154 2.733511 11.313530 2.160887 9.675646 46 H 7.405611 4.024592 8.792401 2.144887 7.173961 47 H 10.932711 5.075905 13.164983 3.406416 11.105865 48 H 9.555058 5.889513 11.091896 3.405840 9.031085 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144738 8.076385 7.523522 8.388891 33 H 5.760580 4.917508 6.853131 6.159342 7.024261 34 H 6.967859 6.392529 8.195964 7.711710 8.523458 35 H 6.165429 4.640012 7.103094 5.822121 6.956027 36 H 7.644270 6.331741 8.697788 7.564938 8.663193 37 H 6.465354 5.532842 7.557261 6.772871 7.691321 38 H 6.941335 5.232817 7.797658 6.318478 7.526754 39 H 8.742544 6.938326 9.626666 8.016573 9.304299 40 H 11.146388 10.215092 12.380341 11.546077 12.563453 41 H 11.163748 9.421694 12.094714 10.501228 11.793725 42 H 9.253014 8.554435 10.402867 9.785300 10.644448 43 H 2.922141 4.302863 4.253105 5.302095 5.281334 44 H 9.922173 8.409924 10.686412 9.294108 10.398857 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348137 3.339766 0.000000 34 H 9.900905 2.572269 1.783362 0.000000 35 H 8.204470 3.061781 4.242460 4.689392 0.000000 36 H 9.946356 2.508469 4.738247 4.531342 1.778360 37 H 9.003827 2.491295 4.902258 4.834512 1.775070 38 H 8.704749 4.038027 2.551192 3.500767 3.436631 39 H 10.460702 4.280406 4.511956 4.671561 3.440646 40 H 13.928110 4.518466 6.127565 4.698533 6.484029 41 H 12.944116 5.765788 6.580098 6.222931 5.499917 42 H 11.950392 4.682612 3.642105 2.538435 6.704341 43 H 6.624267 5.171127 4.619714 5.177141 5.921572 44 H 11.423919 6.866475 4.775619 5.185165 7.119672 45 H 4.588547 6.831621 5.976376 6.978672 6.622311 46 H 4.604824 5.577372 4.406136 5.887861 3.796928 47 H 2.671638 8.955057 7.753327 9.040012 8.118685 48 H 2.672689 8.057877 6.640667 8.249674 6.050690 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792833 0.000000 39 H 3.058457 4.609621 2.411437 0.000000 40 H 5.016269 6.225298 5.995516 4.955059 0.000000 41 H 4.446373 6.218218 4.747148 2.505785 4.295408 42 H 6.217104 6.996833 4.581959 5.353550 4.200164 43 H 6.845622 5.663565 6.590815 8.268681 9.346260 44 H 7.142173 8.295272 3.774004 4.624569 6.596589 45 H 7.947787 6.665688 7.467787 9.247819 11.186744 46 H 5.509384 4.938275 4.305992 5.913614 9.449621 47 H 9.680455 8.464396 8.834311 10.687384 13.290145 48 H 7.817148 7.195407 6.406425 7.993936 11.885784 41 42 43 44 45 41 H 0.000000 42 H 6.137079 0.000000 43 H 10.426375 7.483051 0.000000 44 H 5.531097 4.165461 9.327003 0.000000 45 H 11.601972 9.282981 2.275960 10.376380 0.000000 46 H 8.397915 7.972779 4.767856 7.614310 4.292868 47 H 13.148668 11.233812 4.712734 11.635884 2.464322 48 H 10.445796 10.201611 6.321605 9.276826 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891434 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3181101017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1534 405. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000020 -0.000002994 -0.000001698 2 9 0.000000018 -0.000002328 -0.000000961 3 9 0.000000084 0.000001188 -0.000001146 4 8 -0.000000023 0.000001301 0.000000405 5 7 -0.000000194 -0.000001129 0.000002462 6 7 0.000000084 -0.000000138 -0.000001038 7 7 -0.000000238 0.000000213 0.000003314 8 7 -0.000000214 -0.000001086 0.000004062 9 7 -0.000000055 0.000002643 0.000001231 10 6 0.000000036 -0.000000004 -0.000000087 11 6 0.000000071 -0.000000390 -0.000001696 12 6 -0.000000031 -0.000001329 0.000001105 13 6 0.000000031 0.000000309 -0.000000495 14 6 0.000000175 0.000000998 -0.000002809 15 6 0.000000091 -0.000001071 -0.000001430 16 6 0.000000034 -0.000000835 -0.000000813 17 6 0.000000060 0.000001818 -0.000000235 18 6 0.000000005 -0.000001056 -0.000000932 19 6 0.000000021 -0.000000605 -0.000001110 20 6 0.000000060 0.000002137 -0.000000479 21 6 -0.000000185 -0.000001976 0.000002822 22 6 0.000000060 -0.000002672 -0.000001239 23 6 0.000000100 0.000000899 -0.000000879 24 6 0.000000010 -0.000000300 -0.000000483 25 6 -0.000000333 0.000000169 0.000004280 26 6 0.000000049 -0.000001043 -0.000000572 27 6 0.000000019 0.000001231 0.000000018 28 6 -0.000000026 -0.000000314 -0.000000092 29 6 -0.000000001 0.000001975 0.000000523 30 6 0.000000007 0.000001213 0.000000395 31 6 -0.000000022 0.000001996 0.000000897 32 1 0.000000137 -0.000001334 -0.000002221 33 1 -0.000000111 -0.000001341 0.000001451 34 1 -0.000000083 -0.000002442 0.000000543 35 1 0.000000187 0.000001922 -0.000002301 36 1 0.000000220 0.000001444 -0.000002982 37 1 0.000000263 0.000000648 -0.000003915 38 1 -0.000000070 0.000001480 0.000001540 39 1 0.000000050 0.000002767 0.000000092 40 1 0.000000067 -0.000001558 -0.000001399 41 1 0.000000074 0.000003297 -0.000000369 42 1 -0.000000221 -0.000002982 0.000002370 43 1 0.000000022 -0.000003570 -0.000001162 44 1 -0.000000300 0.000000999 0.000005160 45 1 0.000000026 -0.000002255 -0.000000960 46 1 0.000000040 0.000001825 0.000000113 47 1 -0.000000007 -0.000000910 -0.000000175 48 1 -0.000000009 0.000003191 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001474 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 0.000000047 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= 1.64D-11 DEPred=-8.83D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.93573003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60991 0.39009 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 3.30033 -0.00000 -0.00000 0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 -0.00000 0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 0.00000 -0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 -0.00000 0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 -0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 -0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 -0.00000 0.00000 0.00000 1.79209 A8 1.79090 0.00000 -0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 0.00000 1.88330 A21 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 0.00000 0.00000 2.13407 A28 2.11403 -0.00000 0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 0.00000 -0.00000 0.00000 2.03508 A30 1.91358 0.00000 -0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.900209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744515 -1.571545 2.611218 2 9 0 -3.549526 -0.897130 1.751074 3 9 0 -6.947285 -0.978541 -1.464789 4 8 0 -0.786411 0.288454 -1.238358 5 7 0 -2.180540 2.002259 0.773496 6 7 0 1.563261 -1.046927 0.241366 7 7 0 -1.974269 2.736717 -0.338693 8 7 0 -3.798900 3.473442 0.762281 9 7 0 8.678243 0.816077 -1.719468 10 6 0 -1.504055 -0.188463 -0.127706 11 6 0 -0.870758 -1.550146 0.279580 12 6 0 -1.369843 0.828210 1.031404 13 6 0 -2.977506 -0.400394 -0.488773 14 6 0 -0.778377 -2.495448 -0.920798 15 6 0 0.492175 -1.365257 0.895443 16 6 0 -3.933658 -0.749688 0.462331 17 6 0 -3.426570 -0.254420 -1.801824 18 6 0 2.659916 -0.941211 1.072560 19 6 0 -5.271455 -0.949388 0.170827 20 6 0 -4.760800 -0.446792 -2.148064 21 6 0 -3.278496 2.444666 1.407143 22 6 0 2.403262 -1.186790 2.393781 23 6 0 -5.659413 -0.790790 -1.151158 24 6 0 3.963376 -0.574834 0.487431 25 6 0 -2.968165 3.607881 -0.299666 26 6 0 5.148924 -0.668154 1.227461 27 6 0 4.018648 -0.123122 -0.836927 28 6 0 6.363550 -0.309353 0.665075 29 6 0 5.229498 0.236615 -1.409432 30 6 0 6.405833 0.145842 -0.657934 31 6 0 7.664686 0.517192 -1.246625 32 1 0 -1.528603 -1.982806 1.041202 33 1 0 -0.322154 1.130806 1.103935 34 1 0 -1.694228 0.405382 1.982316 35 1 0 -0.109013 -2.071941 -1.670130 36 1 0 -1.764312 -2.646620 -1.366330 37 1 0 -0.385579 -3.463904 -0.603911 38 1 0 -1.010281 1.228987 -1.350740 39 1 0 -2.700455 0.008101 -2.562258 40 1 0 -5.980413 -1.215620 0.944449 41 1 0 -5.107667 -0.334449 -3.168018 42 1 0 -3.645452 1.993834 2.318760 43 1 0 3.080923 -1.154919 3.233786 44 1 0 -3.090184 4.364757 -1.060806 45 1 0 5.128719 -1.036428 2.247641 46 1 0 3.098651 -0.057546 -1.406033 47 1 0 7.280453 -0.384499 1.238725 48 1 0 5.271333 0.588719 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430967 0.000000 3 F 8.725209 4.679013 0.000000 4 O 4.541207 4.239943 6.293880 0.000000 5 N 4.970437 3.352050 6.051194 2.988023 0.000000 6 N 2.561594 5.333128 8.680152 3.081199 4.857649 7 N 5.886839 4.478102 6.308893 2.866077 1.348681 8 N 7.036553 4.487961 5.890019 4.818900 2.187143 9 N 9.348777 12.825680 15.730310 9.491550 11.204244 10 C 3.804035 2.866352 5.660457 1.405707 2.463547 11 C 2.836564 3.125304 6.347735 2.385729 3.818254 12 C 3.567232 2.871540 6.372063 2.404901 1.449875 13 C 4.983470 2.364501 4.128681 2.416048 2.828643 14 C 3.955746 4.168067 6.375920 2.801967 5.006602 15 C 1.746458 4.157715 7.814461 2.987080 4.300981 16 C 5.213296 1.352832 3.584427 3.724949 3.277721 17 C 6.213510 3.612655 3.610177 2.753661 3.643826 18 C 2.536445 6.246559 9.936692 4.327770 5.673048 19 C 6.521846 2.337722 2.341901 4.861448 4.316153 20 C 7.363717 4.107707 2.351667 4.142936 4.603380 21 C 5.810711 3.370363 5.781553 4.225921 1.342661 22 C 1.716613 5.994386 10.117543 5.053988 5.814345 23 C 7.468288 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625246 11.091288 5.126801 6.668654 25 C 7.005975 4.983837 6.182732 4.081640 2.085677 26 C 4.704223 8.717203 12.396081 6.497966 7.813976 27 C 4.970672 8.035801 11.017152 4.839332 6.748381 28 C 6.078993 9.989693 13.496758 7.423097 8.851937 29 C 6.288891 9.399226 12.237391 6.018565 7.924099 30 C 6.759238 10.295644 13.424643 7.217036 8.900623 31 C 8.193567 11.693804 14.689946 8.454196 10.159468 32 H 2.793054 2.401404 6.053978 3.302403 4.046904 33 H 3.272978 3.866167 7.412156 2.532080 2.078996 34 H 3.201753 2.278627 6.433692 3.348215 2.061010 35 H 4.394183 4.992189 6.928179 2.493344 5.182822 36 H 4.823990 3.995737 5.445677 3.096342 5.134606 37 H 3.898101 4.705831 7.069238 3.826668 5.915918 38 H 5.159398 4.537553 6.335157 0.973319 2.545552 39 H 6.413107 4.488339 4.495939 2.344115 3.920999 40 H 6.937540 2.580948 2.606813 5.831342 4.982269 41 H 8.317332 5.190557 2.588443 4.773348 5.437262 42 H 5.662973 2.947735 5.835440 4.871912 2.129291 43 H 2.453563 6.799099 11.075770 6.086023 6.610885 44 H 7.964192 5.983737 6.602368 4.685631 3.126261 45 H 4.431679 8.693556 12.633897 6.992586 8.051831 46 H 4.896167 7.407461 10.088237 3.904041 6.071491 47 H 6.783163 10.854204 14.494495 8.465406 9.768492 48 H 7.114331 9.875763 12.356797 6.181921 8.235106 6 7 8 9 10 6 N 0.000000 7 N 5.212154 0.000000 8 N 7.032629 2.254814 0.000000 9 N 7.611743 10.911985 12.996145 0.000000 10 C 3.206494 2.970235 4.412249 10.354806 0.000000 11 C 2.485787 4.469585 5.834677 10.038855 1.555997 12 C 3.569789 2.425880 3.601389 10.417844 1.547634 13 C 4.644316 3.297040 4.152882 11.783501 1.531777 14 C 2.988663 5.398570 6.898113 10.051454 2.545149 15 C 1.294749 4.942937 6.468699 8.866098 2.533103 16 C 5.509382 4.078708 4.235913 12.894646 2.562437 17 C 5.449872 3.632745 4.539848 12.152335 2.550115 18 C 1.380113 6.082308 7.829544 6.863216 4.398400 19 C 6.835775 4.971762 4.698900 14.187464 3.855052 20 C 6.786994 4.601447 4.976303 13.505052 3.841220 21 C 6.082176 2.198692 1.321003 12.465617 3.526722 22 C 2.314747 6.482523 7.927571 7.765673 4.756225 23 C 7.360146 5.165626 5.030549 14.438607 4.321718 24 C 2.458449 6.848684 8.758825 5.388414 5.515476 25 C 6.518725 1.322225 1.354964 12.060217 4.072520 26 C 3.738025 8.048966 9.870803 4.831503 6.806519 27 C 2.836381 6.658977 8.752531 4.834542 5.568439 28 C 4.875071 8.933382 10.844095 3.508624 7.908371 29 C 4.220653 7.700082 9.833889 3.510803 6.867624 30 C 5.067736 8.777281 10.827120 2.596135 7.934686 31 C 6.472092 9.932778 12.007870 1.157675 9.263679 32 H 3.327947 4.937269 5.916307 10.937768 2.141638 33 H 3.006881 2.718384 4.206238 9.438104 2.157383 34 H 3.968796 3.301610 3.915498 11.020890 2.200229 35 H 2.738790 5.326829 7.091063 9.249808 2.805834 36 H 4.026965 5.484564 6.791590 11.007358 2.764862 37 H 3.217802 6.406402 7.851370 10.085414 3.493748 38 H 3.786516 2.055909 4.156781 9.704326 1.936179 39 H 5.210822 3.594013 4.926228 11.438439 2.719753 40 H 7.578246 5.772054 5.174890 15.036637 4.716179 41 H 7.525478 5.220664 5.626736 13.909469 4.717079 42 H 6.379066 3.225955 2.153002 13.021822 3.915763 43 H 3.357013 7.311799 8.652285 7.729783 5.766775 44 H 7.255104 2.101720 2.149503 12.309462 4.911038 45 H 4.091178 8.448561 10.111756 5.636386 7.096126 46 H 2.459720 5.889112 8.046470 5.656262 4.778720 47 H 5.841217 9.893438 11.741498 3.485127 8.892308 48 H 4.856241 7.842400 10.040289 3.488463 7.199250 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067909 0.000000 15 C 1.507002 2.880432 3.858199 2.488044 0.000000 16 C 3.171039 3.063781 1.393136 3.862191 4.489377 17 C 3.541656 3.664614 1.395375 3.579293 4.885260 18 C 3.669506 4.401307 5.874587 4.267434 2.215917 19 C 4.442845 4.372988 2.449217 4.875417 5.823868 20 C 4.716278 4.820087 2.436296 4.643583 6.140053 21 C 4.798658 2.529242 3.432121 6.006216 5.384729 22 C 3.914215 4.489167 6.154689 4.777222 2.434979 23 C 5.055181 5.077907 2.789943 5.175271 6.508503 24 C 4.935918 5.541449 7.011366 5.306231 3.583362 25 C 5.598203 3.471736 4.012744 6.513954 6.175300 26 C 6.157349 6.691177 8.309995 6.564062 4.720328 27 C 5.214333 5.782000 7.010297 5.352235 4.120682 28 C 7.350060 7.825191 9.412491 7.635518 5.970013 29 C 6.577112 7.061088 8.283014 6.617968 5.506422 30 C 7.530211 7.986277 9.400747 7.658877 6.298235 31 C 8.913865 9.322492 10.708527 8.970366 7.718613 32 H 1.095456 2.815513 2.635179 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178205 2.633805 34 H 2.720570 1.090066 2.898682 4.204957 3.016092 35 H 2.157289 4.159189 3.523909 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442235 2.695894 3.756334 3.746039 39 H 3.721824 3.918866 2.131424 3.557602 4.902519 40 H 5.163578 5.044022 3.425809 5.672591 6.474503 41 H 5.596004 5.740928 3.423491 5.335042 6.995178 42 H 4.941354 2.862580 3.749763 6.234461 5.516274 43 H 4.949678 5.347206 7.150617 5.826816 3.494812 44 H 6.458217 4.454669 4.800685 7.240612 7.035145 45 H 6.334894 6.869309 8.579241 6.860140 4.840879 46 H 4.563480 5.166536 6.154559 4.605450 3.714918 47 H 8.289808 8.737348 10.402414 8.606066 6.867346 48 H 7.047262 7.494802 8.532635 6.957087 6.143615 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766024 0.000000 19 C 1.383674 2.788894 7.982470 0.000000 20 C 2.755008 1.391782 8.104561 2.427061 0.000000 21 C 3.394967 4.195767 6.844038 4.125526 4.816352 22 C 6.639135 7.242883 1.368139 7.993695 8.514678 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743039 1.474997 9.247844 9.114465 25 C 4.527827 4.169410 7.365632 5.127885 4.803175 26 C 9.115117 9.104221 2.508727 10.477588 10.471189 27 C 8.082068 7.508631 2.482250 9.381060 8.882711 28 C 10.308612 10.096290 3.779179 11.663072 11.475357 29 C 9.404239 8.678860 3.761690 10.685216 10.040851 30 C 10.438488 9.906809 4.267105 11.757782 11.281197 31 C 11.791823 11.131918 5.705548 13.095944 12.495382 32 H 2.764047 3.830456 4.316202 3.979251 4.793522 33 H 4.121999 4.472101 3.631388 5.449172 5.724150 34 H 2.942718 4.213795 4.647530 4.232428 5.214413 35 H 4.574238 3.785091 4.058062 5.594645 4.950622 36 H 3.412977 2.945400 5.332016 4.188496 3.798591 37 H 4.592679 4.580765 4.295298 5.549305 5.534432 38 H 3.968439 2.870963 4.904334 5.021761 4.184538 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645635 1.082586 3.412065 41 H 3.837988 2.167713 8.870514 3.398951 1.083164 42 H 3.325102 4.699124 7.065775 3.989994 5.210871 43 H 7.553113 8.277423 2.212197 8.898661 9.537210 44 H 5.402678 4.690316 8.109760 5.874946 5.208079 45 H 9.241007 9.497509 2.735848 10.605863 10.838472 46 H 7.309118 6.540178 2.667728 8.563909 7.903993 47 H 11.246885 11.131137 4.656919 12.609912 12.508637 48 H 9.742294 8.761515 4.632128 10.968209 10.089489 21 22 23 24 25 21 C 0.000000 22 C 6.814932 0.000000 23 C 4.762546 8.816469 0.000000 24 C 7.899871 2.538231 9.763691 0.000000 25 C 2.088677 7.687376 5.226486 8.133934 0.000000 26 C 8.985729 3.027861 11.067655 1.400670 9.300737 27 C 8.054669 3.765413 9.706152 1.400365 7.938803 28 C 10.055065 4.409331 12.168899 2.421337 10.166432 29 C 9.230090 4.947537 10.940322 2.420662 8.933012 30 C 10.165401 5.206673 12.111594 2.792281 9.999295 31 C 11.424136 6.621079 13.388485 4.230740 11.113353 32 H 4.774782 4.233519 4.826067 5.696568 5.926723 33 H 3.249327 3.803005 6.104450 4.653499 3.886820 34 H 2.645640 4.415171 5.193474 5.933295 4.133565 35 H 6.317830 4.859053 5.719932 4.845694 6.504868 36 H 5.992170 5.799846 4.319979 6.366721 6.458004 37 H 6.879281 4.684981 5.937873 5.333964 7.534750 38 H 3.772081 5.613349 5.072845 5.600884 3.255334 39 H 4.693306 7.213738 3.374146 7.351670 4.260211 40 H 4.572979 8.508079 2.162195 9.974890 5.821307 41 H 5.656983 9.384783 2.140186 9.782838 5.324179 42 H 1.081181 6.834394 4.883697 8.236874 3.149607 43 H 7.532321 1.079745 9.785387 2.942395 8.471187 44 H 3.132568 8.540011 5.760968 8.749246 1.080316 45 H 9.138146 2.733510 11.313529 2.160887 9.675634 46 H 7.405608 4.024592 8.792399 2.144887 7.173957 47 H 10.932700 5.075905 13.164981 3.406416 11.105850 48 H 9.555051 5.889513 11.091894 3.405840 9.031076 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788960 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808257 6.144737 8.076386 7.523522 8.388891 33 H 5.760573 4.917503 6.853123 6.159337 7.024254 34 H 6.967855 6.392527 8.195960 7.711707 8.523454 35 H 6.165432 4.640012 7.103096 5.822121 6.956028 36 H 7.644272 6.331740 8.697791 7.564938 8.663195 37 H 6.465359 5.532842 7.557266 6.772873 7.691325 38 H 6.941330 5.232813 7.797652 6.318472 7.526748 39 H 8.742541 6.938324 9.626663 8.016570 9.304295 40 H 11.146388 10.215091 12.380340 11.546076 12.563452 41 H 11.163747 9.421692 12.094712 10.501226 11.793723 42 H 9.253008 8.554431 10.402859 9.785294 10.644441 43 H 2.922141 4.302864 4.253105 5.302095 5.281334 44 H 9.922160 8.409916 10.686396 9.294096 10.398841 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083778 3.874591 2.151058 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154887 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348129 3.339766 0.000000 34 H 9.900900 2.572269 1.783362 0.000000 35 H 8.204472 3.061781 4.242459 4.689392 0.000000 36 H 9.946358 2.508469 4.738246 4.531342 1.778360 37 H 9.003831 2.491295 4.902257 4.834512 1.775070 38 H 8.704742 4.038026 2.551193 3.500767 3.436630 39 H 10.460698 4.280405 4.511957 4.671560 3.440646 40 H 13.928107 4.518467 6.127565 4.698532 6.484031 41 H 12.944113 5.765788 6.580099 6.222931 5.499918 42 H 11.950384 4.682614 3.642105 2.538435 6.704340 43 H 6.624268 5.171127 4.619712 5.177140 5.921572 44 H 11.423902 6.866478 4.775619 5.185165 7.119673 45 H 4.588547 6.831622 5.976368 6.978668 6.622314 46 H 4.604824 5.577371 4.406135 5.887860 3.796926 47 H 2.671638 8.955058 7.753318 9.040007 8.118688 48 H 2.672689 8.057876 6.640663 8.249671 6.050689 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948309 4.792832 0.000000 39 H 3.058457 4.609620 2.411437 0.000000 40 H 5.016271 6.225301 5.995516 4.955059 0.000000 41 H 4.446374 6.218219 4.747148 2.505785 4.295408 42 H 6.217105 6.996834 4.581959 5.353549 4.200163 43 H 6.845622 5.663565 6.590814 8.268680 9.346260 44 H 7.142177 8.295274 3.774005 4.624575 6.596595 45 H 7.947790 6.665694 7.467781 9.247818 11.186744 46 H 5.509382 4.938273 4.305990 5.913611 9.449620 47 H 9.680458 8.464401 8.834304 10.687382 13.290144 48 H 7.817147 7.195407 6.406420 7.993933 11.885781 41 42 43 44 45 41 H 0.000000 42 H 6.137077 0.000000 43 H 10.426374 7.483050 0.000000 44 H 5.531105 4.165461 9.326999 0.000000 45 H 11.601971 9.282974 2.275958 10.376367 0.000000 46 H 8.397912 7.972777 4.767857 7.614304 4.292868 47 H 13.148666 11.233803 4.712734 11.635866 2.464322 48 H 10.445793 10.201606 6.321606 9.276814 4.957803 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891431 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3181597830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3416 3142. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000003024 -0.000001719 2 9 0.000000037 -0.000002336 -0.000000995 3 9 0.000000082 0.000001162 -0.000001157 4 8 0.000000004 0.000001424 0.000000447 5 7 -0.000000221 -0.000001103 0.000002364 6 7 0.000000041 -0.000000202 -0.000001073 7 7 -0.000000109 0.000000239 0.000003261 8 7 -0.000000323 -0.000001229 0.000004011 9 7 -0.000000030 0.000002635 0.000001240 10 6 -0.000000016 0.000000010 -0.000000112 11 6 0.000000105 -0.000000407 -0.000001675 12 6 -0.000000092 -0.000001328 0.000001039 13 6 0.000000009 0.000000350 -0.000000396 14 6 0.000000187 0.000000987 -0.000002797 15 6 0.000000070 -0.000001012 -0.000001437 16 6 0.000000047 -0.000000829 -0.000000839 17 6 0.000000051 0.000001832 -0.000000226 18 6 0.000000018 -0.000001092 -0.000000923 19 6 0.000000059 -0.000000617 -0.000001079 20 6 0.000000059 0.000002130 -0.000000488 21 6 -0.000000171 -0.000001872 0.000002953 22 6 0.000000045 -0.000002615 -0.000001181 23 6 0.000000084 0.000000911 -0.000000902 24 6 0.000000027 -0.000000290 -0.000000470 25 6 -0.000000278 0.000000101 0.000004343 26 6 0.000000072 -0.000001086 -0.000000554 27 6 0.000000027 0.000001282 0.000000026 28 6 0.000000018 -0.000000311 -0.000000209 29 6 0.000000084 0.000002021 0.000000550 30 6 0.000000052 0.000001230 0.000000401 31 6 -0.000000173 0.000001929 0.000000932 32 1 0.000000119 -0.000001349 -0.000002215 33 1 -0.000000125 -0.000001321 0.000001427 34 1 -0.000000075 -0.000002451 0.000000557 35 1 0.000000175 0.000001911 -0.000002289 36 1 0.000000218 0.000001439 -0.000002989 37 1 0.000000258 0.000000653 -0.000003917 38 1 -0.000000053 0.000001481 0.000001536 39 1 0.000000029 0.000002764 0.000000087 40 1 0.000000065 -0.000001566 -0.000001404 41 1 0.000000075 0.000003294 -0.000000367 42 1 -0.000000217 -0.000002991 0.000002384 43 1 0.000000020 -0.000003561 -0.000001159 44 1 -0.000000301 0.000000972 0.000005147 45 1 0.000000021 -0.000002283 -0.000000985 46 1 0.000000014 0.000001857 0.000000120 47 1 -0.000000027 -0.000000950 -0.000000195 48 1 -0.000000020 0.000003207 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005147 RMS 0.000001475 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 0.000000041 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= 2.09D-11 DEPred=-3.90D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.56634423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48314144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 0.00000 0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 0.00000 0.00000 2.60804 R12 2.49864 -0.00000 0.00000 -0.00000 -0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 0.00000 0.00000 2.94041 R17 2.92461 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 -0.00000 0.00000 -0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 0.00000 0.00000 2.63688 R26 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 -0.00000 0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A4 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 -0.00000 -0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 -0.00000 1.95188 A7 1.79209 -0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 0.00000 0.00000 1.79090 A9 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A12 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 0.00000 -0.00000 -0.00000 1.94733 A17 1.85793 -0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 0.00000 -0.00000 -0.00000 1.91948 A19 1.91511 0.00000 0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 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0.00000 0.00000 2.11126 A59 2.25010 0.00000 0.00000 -0.00000 -0.00000 2.25010 A60 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13274 -0.00000 0.00000 -0.00000 -0.00000 2.13274 A63 2.11980 0.00000 0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 -0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 0.00000 -0.00000 -0.00000 2.07444 A74 2.10446 0.00000 0.00000 0.00000 0.00000 2.10446 A75 2.08777 0.00000 0.00000 -0.00000 -0.00000 2.08777 A76 2.10435 -0.00000 0.00000 0.00000 0.00000 2.10435 A77 2.09104 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0.00000 -0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 0.00000 -0.00000 -0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00001 0.00001 -3.12532 D87 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D89 -2.95274 0.00000 0.00000 0.00005 0.00005 -2.95269 D90 0.18921 0.00000 0.00000 0.00005 0.00005 0.18926 D91 0.19862 0.00000 0.00000 0.00006 0.00006 0.19868 D92 -2.94262 0.00000 0.00000 0.00006 0.00006 -2.94256 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00001 0.00001 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00001 0.00001 -3.11826 D105 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D119 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D123 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 0.00000 -0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.473451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744521 -1.571521 2.611231 2 9 0 -3.549530 -0.897130 1.751075 3 9 0 -6.947277 -0.978551 -1.464800 4 8 0 -0.786405 0.288457 -1.238346 5 7 0 -2.180547 2.002265 0.773494 6 7 0 1.563263 -1.046926 0.241373 7 7 0 -1.974264 2.736723 -0.338692 8 7 0 -3.798928 3.473425 0.762243 9 7 0 8.678243 0.816070 -1.719479 10 6 0 -1.504054 -0.188459 -0.127696 11 6 0 -0.870756 -1.550139 0.279596 12 6 0 -1.369849 0.828218 1.031411 13 6 0 -2.977503 -0.400393 -0.488768 14 6 0 -0.778377 -2.495448 -0.920777 15 6 0 0.492177 -1.365247 0.895455 16 6 0 -3.933657 -0.749690 0.462331 17 6 0 -3.426563 -0.254420 -1.801821 18 6 0 2.659920 -0.941205 1.072564 19 6 0 -5.271453 -0.949393 0.170823 20 6 0 -4.760791 -0.446795 -2.148066 21 6 0 -3.278522 2.444657 1.407119 22 6 0 2.403269 -1.186770 2.393788 23 6 0 -5.659406 -0.790796 -1.151164 24 6 0 3.963380 -0.574834 0.487430 25 6 0 -2.968172 3.607873 -0.299687 26 6 0 5.148936 -0.668212 1.227438 27 6 0 4.018642 -0.123070 -0.836910 28 6 0 6.363562 -0.309413 0.665049 29 6 0 5.229491 0.236665 -1.409418 30 6 0 6.405835 0.145836 -0.657941 31 6 0 7.664687 0.517182 -1.246635 32 1 0 -1.528601 -1.982796 1.041220 33 1 0 -0.322161 1.130816 1.103945 34 1 0 -1.694237 0.405393 1.982324 35 1 0 -0.109015 -2.071945 -1.670113 36 1 0 -1.764312 -2.646624 -1.366306 37 1 0 -0.385577 -3.463902 -0.603886 38 1 0 -1.010274 1.228990 -1.350730 39 1 0 -2.700446 0.008103 -2.562253 40 1 0 -5.980414 -1.215627 0.944441 41 1 0 -5.107655 -0.334454 -3.168022 42 1 0 -3.645489 1.993822 2.318730 43 1 0 3.080931 -1.154888 3.233791 44 1 0 -3.090187 4.364746 -1.060830 45 1 0 5.128737 -1.036532 2.247602 46 1 0 3.098637 -0.057451 -1.405999 47 1 0 7.280472 -0.384605 1.238682 48 1 0 5.271319 0.588811 -2.434037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430976 0.000000 3 F 8.725217 4.679013 0.000000 4 O 4.541200 4.239943 6.293881 0.000000 5 N 4.970437 3.352056 6.051194 2.988021 0.000000 6 N 2.561595 5.333132 8.680150 3.081194 4.857657 7 N 5.886834 4.478112 6.308901 2.866076 1.348681 8 N 7.036559 4.487955 5.889984 4.818887 2.187143 9 N 9.348774 12.825687 15.730302 9.491545 11.204253 10 C 3.804034 2.866351 5.660457 1.405707 2.463546 11 C 2.836565 3.125301 6.347735 2.385728 3.818254 12 C 3.567232 2.871543 6.372063 2.404900 1.449875 13 C 4.983473 2.364500 4.128681 2.416049 2.828642 14 C 3.955748 4.168058 6.375913 2.801971 5.006602 15 C 1.746458 4.157718 7.814462 2.987075 4.300984 16 C 5.213304 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612654 3.610177 2.753662 3.643822 18 C 2.536444 6.246567 9.936692 4.327763 5.673058 19 C 6.521854 2.337722 2.341901 4.861448 4.316156 20 C 7.363721 4.107707 2.351667 4.142938 4.603377 21 C 5.810719 3.370356 5.781525 4.225911 1.342662 22 C 1.716612 5.994396 10.117547 5.053979 5.814349 23 C 7.468295 3.589690 1.338742 4.991846 4.858803 24 C 3.983085 7.625253 11.091286 5.126795 6.668666 25 C 7.005973 4.983840 6.182722 4.081631 2.085677 26 C 4.704224 8.717219 12.396081 6.497967 7.814015 27 C 4.970669 8.035799 11.017144 4.839316 6.748362 28 C 6.078993 9.989708 13.496757 7.423099 8.851972 29 C 6.288888 9.399225 12.237381 6.018551 7.924084 30 C 6.759236 10.295651 13.424637 7.217030 8.900634 31 C 8.193565 11.693811 14.689939 8.454191 10.159479 32 H 2.793056 2.401400 6.053982 3.302404 4.046903 33 H 3.272972 3.866169 7.412156 2.532078 2.078995 34 H 3.201758 2.278631 6.433692 3.348215 2.061011 35 H 4.394185 4.992181 6.928167 2.493347 5.182823 36 H 4.823991 3.995722 5.445668 3.096349 5.134605 37 H 3.898103 4.705822 7.069233 3.826670 5.915917 38 H 5.159390 4.537556 6.335161 0.973319 2.545550 39 H 6.413108 4.488339 4.495938 2.344116 3.920993 40 H 6.937550 2.580948 2.606813 5.831343 4.982273 41 H 8.317335 5.190556 2.588443 4.773349 5.437257 42 H 5.662986 2.947718 5.835401 4.871900 2.129291 43 H 2.453564 6.799111 11.075776 6.086012 6.610887 44 H 7.964188 5.983741 6.602360 4.685622 3.126261 45 H 4.431680 8.693578 12.633899 6.992592 8.051889 46 H 4.896163 7.407450 10.088225 3.904013 6.071442 47 H 6.783164 10.854224 14.494496 8.465411 9.768542 48 H 7.114328 9.875757 12.356785 6.181902 8.235072 6 7 8 9 10 6 N 0.000000 7 N 5.212156 0.000000 8 N 7.032636 2.254814 0.000000 9 N 7.611743 10.911984 12.996164 0.000000 10 C 3.206495 2.970237 4.412236 10.354807 0.000000 11 C 2.485786 4.469586 5.834667 10.038856 1.555997 12 C 3.569800 2.425880 3.601388 10.417854 1.547635 13 C 4.644316 3.297045 4.152858 11.783499 1.531777 14 C 2.988659 5.398572 6.898096 10.051454 2.545149 15 C 1.294750 4.942935 6.468699 8.866098 2.533102 16 C 5.509384 4.078717 4.235894 12.894647 2.562437 17 C 5.449869 3.632748 4.539814 12.152327 2.550115 18 C 1.380113 6.082308 7.829558 6.863215 4.398401 19 C 6.835776 4.971772 4.698875 14.187463 3.855052 20 C 6.786990 4.601452 4.976264 13.505042 3.841220 21 C 6.082187 2.198692 1.321003 12.465638 3.526711 22 C 2.314747 6.482518 7.927584 7.765670 4.756225 23 C 7.360144 5.165634 5.030515 14.438601 4.321718 24 C 2.458449 6.848686 8.758844 5.388413 5.515478 25 C 6.518727 1.322224 1.354964 12.060222 4.072513 26 C 3.738021 8.048995 9.870857 4.831503 6.806528 27 C 2.836386 6.658945 8.752511 4.834542 5.568431 28 C 4.875069 8.933409 10.844147 3.508623 7.908379 29 C 4.220657 7.700054 9.833874 3.510803 6.867618 30 C 5.067736 8.777282 10.827140 2.596135 7.934687 31 C 6.472092 9.932779 12.007890 1.157675 9.263680 32 H 3.327947 4.937271 5.916296 10.937768 2.141638 33 H 3.006894 2.718379 4.206244 9.438117 2.157383 34 H 3.968809 3.301610 3.915500 11.020904 2.200230 35 H 2.738787 5.326831 7.091047 9.249809 2.805834 36 H 4.026962 5.484569 6.791567 11.007358 2.764863 37 H 3.217796 6.406404 7.851355 10.085412 3.493748 38 H 3.786512 2.055908 4.156770 9.704320 1.936180 39 H 5.210817 3.594013 4.926194 11.438428 2.719753 40 H 7.578247 5.772066 5.174871 15.036638 4.716180 41 H 7.525472 5.220667 5.626694 13.909455 4.717079 42 H 6.379079 3.225955 2.153002 13.021851 3.915749 43 H 3.357013 7.311790 8.652300 7.729777 5.766773 44 H 7.255103 2.101720 2.149503 12.309463 4.911032 45 H 4.091170 8.448610 10.111835 5.636387 7.096139 46 H 2.459729 5.889048 8.046414 5.656263 4.778702 47 H 5.841213 9.893479 11.741571 3.485125 8.892320 48 H 4.856247 7.842351 10.040248 3.488463 7.199239 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899697 3.067905 0.000000 15 C 1.507002 2.880436 3.858199 2.488043 0.000000 16 C 3.171037 3.063782 1.393136 3.862183 4.489378 17 C 3.541657 3.664612 1.395375 3.579292 4.885259 18 C 3.669506 4.401317 5.874588 4.267431 2.215917 19 C 4.442844 4.372988 2.449217 4.875408 5.823869 20 C 4.716279 4.820086 2.436296 4.643580 6.140053 21 C 4.798650 2.529242 3.432100 6.006202 5.384732 22 C 3.914215 4.489171 6.154691 4.777221 2.434979 23 C 5.055180 5.077907 2.789944 5.175265 6.508504 24 C 4.935917 5.541462 7.011365 5.306228 3.583362 25 C 5.598198 3.471735 4.012734 6.513945 6.175298 26 C 6.157344 6.691209 8.310000 6.564043 4.720325 27 C 5.214338 5.781989 7.010289 5.352252 4.120685 28 C 7.350057 7.825220 9.412495 7.635501 5.970011 29 C 6.577116 7.061081 8.283006 6.617982 5.506424 30 C 7.530211 7.986289 9.400746 7.658875 6.298234 31 C 8.913865 9.322504 10.708525 8.970365 7.718613 32 H 1.095456 2.815511 2.635182 2.162194 2.118055 33 H 2.857977 1.092921 3.454299 4.178208 2.633808 34 H 2.720571 1.090066 2.898682 4.204958 3.016099 35 H 2.157290 4.159193 3.523902 1.090369 2.728185 36 H 2.170188 4.240186 2.699530 1.092437 3.442272 37 H 2.162967 4.697370 4.014526 1.092069 2.724487 38 H 3.225056 2.442234 2.695897 3.756337 3.746034 39 H 3.721826 3.918864 2.131424 3.557606 4.902517 40 H 5.163577 5.044024 3.425809 5.672581 6.474506 41 H 5.596005 5.740926 3.423491 5.335040 6.995176 42 H 4.941343 2.862579 3.749735 6.234443 5.516279 43 H 4.949679 5.347208 7.150618 5.826817 3.494812 44 H 6.458211 4.454668 4.800677 7.240604 7.035141 45 H 6.334884 6.869355 8.579250 6.860106 4.840872 46 H 4.563489 5.166503 6.154544 4.605486 3.714923 47 H 8.289803 8.737388 10.402422 8.606042 6.867344 48 H 7.047269 7.494782 8.532623 6.957113 6.143619 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624525 6.766021 0.000000 19 C 1.383674 2.788894 7.982474 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394949 4.195739 6.844055 4.125504 4.816322 22 C 6.639141 7.242882 1.368139 7.993702 8.514678 23 C 2.362893 2.386764 8.612711 1.386834 1.385518 24 C 7.899012 7.743035 1.474997 9.247846 9.114460 25 C 4.527824 4.169393 7.365638 5.127880 4.803158 26 C 9.115126 9.104220 2.508726 10.477595 10.471186 27 C 8.082063 7.508620 2.482249 9.381055 8.882700 28 C 10.308621 10.096288 3.779179 11.663079 11.475353 29 C 9.404235 8.678849 3.761689 10.685210 10.040840 30 C 10.438490 9.906802 4.267104 11.757781 11.281189 31 C 11.791824 11.131910 5.705547 13.095944 12.495373 32 H 2.764048 3.830461 4.316203 3.979253 4.793527 33 H 4.122000 4.472099 3.631400 5.449173 5.724149 34 H 2.942720 4.213794 4.647545 4.232429 5.214413 35 H 4.574229 3.785085 4.058060 5.594634 4.950614 36 H 3.412965 2.945402 5.332014 4.188483 3.798589 37 H 4.592672 4.580766 4.295292 5.549298 5.534431 38 H 3.968443 2.870966 4.904327 5.021765 4.184541 39 H 3.353083 1.083707 6.545732 3.872541 2.150234 40 H 2.153774 3.871438 8.645641 1.082586 3.412064 41 H 3.837988 2.167713 8.870509 3.398951 1.083164 42 H 3.325073 4.699091 7.065798 3.989959 5.210832 43 H 7.553121 8.277422 2.212196 8.898670 9.537211 44 H 5.402677 4.690300 8.109761 5.874944 5.208064 45 H 9.241021 9.497510 2.735847 10.605873 10.838471 46 H 7.309105 6.540161 2.667727 8.563897 7.903978 47 H 11.246897 11.131137 4.656919 12.609921 12.508635 48 H 9.742285 8.761500 4.632127 10.968199 10.089474 21 22 23 24 25 21 C 0.000000 22 C 6.814948 0.000000 23 C 4.762518 8.816473 0.000000 24 C 7.899892 2.538230 9.763690 0.000000 25 C 2.088677 7.687378 5.226475 8.133942 0.000000 26 C 8.985782 3.027864 11.067657 1.400670 9.300777 27 C 8.054656 3.765408 9.706144 1.400365 7.938773 28 C 10.055116 4.409333 12.168900 2.421337 10.166470 29 C 9.230081 4.947532 10.940313 2.420661 8.932986 30 C 10.165423 5.206671 12.111589 2.792280 9.999303 31 C 11.424158 6.621077 13.388479 4.230740 11.113360 32 H 4.774773 4.233520 4.826072 5.696568 5.926718 33 H 3.249333 3.803007 6.104449 4.653514 3.886820 34 H 2.645642 4.415182 5.193475 5.933311 4.133565 35 H 6.317818 4.859053 5.719921 4.845692 6.504858 36 H 5.992150 5.799845 4.319970 6.366718 6.457994 37 H 6.879269 4.684980 5.937869 5.333958 7.534742 38 H 3.772072 5.613339 5.072849 5.600878 3.255326 39 H 4.693280 7.213734 3.374145 7.351663 4.260191 40 H 4.572961 8.508089 2.162195 9.974894 5.821307 41 H 5.656951 9.384782 2.140186 9.782830 5.324159 42 H 1.081181 6.834417 4.883658 8.236900 3.149607 43 H 7.532338 1.079745 9.785392 2.942393 8.471188 44 H 3.132568 8.540010 5.760960 8.749249 1.080316 45 H 9.138222 2.733518 11.313533 2.160886 9.675698 46 H 7.405562 4.024584 8.792387 2.144887 7.173891 47 H 10.932769 5.075909 13.164984 3.406416 11.105907 48 H 9.555021 5.889507 11.091881 3.405840 9.031024 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408948 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455753 2.456698 1.438460 32 H 6.808253 6.144742 8.076382 7.523526 8.388891 33 H 5.760612 4.917490 6.853158 6.159329 7.024269 34 H 6.967890 6.392521 8.195992 7.711705 8.523469 35 H 6.165413 4.640031 7.103080 5.822138 6.956027 36 H 7.644254 6.331757 8.697776 7.564952 8.663193 37 H 6.465328 5.532866 7.557240 6.772892 7.691320 38 H 6.941339 5.232787 7.797660 6.318450 7.526742 39 H 8.742537 6.938311 9.626658 8.016556 9.304286 40 H 11.146398 10.215087 12.380349 11.546072 12.563454 41 H 11.163741 9.421680 12.094704 10.501212 11.793711 42 H 9.253067 8.554425 10.402915 9.785293 10.644469 43 H 2.922147 4.302854 4.253108 5.302086 5.281329 44 H 9.922196 8.409880 10.686431 9.294063 10.398844 45 H 1.084805 3.403078 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348144 3.339763 0.000000 34 H 9.900915 2.572268 1.783362 0.000000 35 H 8.204471 3.061781 4.242465 4.689395 0.000000 36 H 9.946357 2.508468 4.738249 4.531340 1.778360 37 H 9.003828 2.491295 4.902259 4.834513 1.775070 38 H 8.704737 4.038027 2.551190 3.500766 3.436633 39 H 10.460688 4.280411 4.511955 4.671560 3.440644 40 H 13.928109 4.518468 6.127567 4.698534 6.484019 41 H 12.944100 5.765794 6.580097 6.222930 5.499910 42 H 11.950413 4.682599 3.642113 2.538436 6.704325 43 H 6.624262 5.171130 4.619710 5.177150 5.921573 44 H 11.423904 6.866474 4.775618 5.185165 7.119663 45 H 4.588547 6.831612 5.976423 6.978717 6.622282 46 H 4.604825 5.577380 4.406094 5.887835 3.796969 47 H 2.671637 8.955053 7.753365 9.040049 8.118665 48 H 2.672688 8.057884 6.640640 8.249658 6.050718 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948316 4.792834 0.000000 39 H 3.058466 4.609625 2.411438 0.000000 40 H 5.016255 6.225292 5.995520 4.955059 0.000000 41 H 4.446375 6.218220 4.747150 2.505784 4.295408 42 H 6.217077 6.996817 4.581950 5.353520 4.200132 43 H 6.845623 5.663566 6.590802 8.268676 9.346272 44 H 7.142169 8.295266 3.773996 4.624555 6.596597 45 H 7.947758 6.665641 7.467800 9.247815 11.186758 46 H 5.509417 4.938324 4.305942 5.913594 9.449609 47 H 9.680435 8.464363 8.834320 10.687378 13.290157 48 H 7.817173 7.195444 6.406386 7.993916 11.885773 41 42 43 44 45 41 H 0.000000 42 H 6.137038 0.000000 43 H 10.426373 7.483077 0.000000 44 H 5.531086 4.165461 9.326995 0.000000 45 H 11.601966 9.283057 2.275980 10.376428 0.000000 46 H 8.397897 7.972739 4.767844 7.614231 4.292867 47 H 13.148659 11.233879 4.712742 11.635921 2.464324 48 H 10.445776 10.201584 6.321594 9.276754 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891437 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3186639650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1343 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3363 2819. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000171 -0.000002889 -0.000001783 2 9 0.000000008 -0.000002310 -0.000000949 3 9 0.000000044 0.000001163 -0.000001172 4 8 -0.000000099 0.000001252 0.000000301 5 7 -0.000000561 -0.000001295 0.000002239 6 7 0.000000035 -0.000000097 -0.000000855 7 7 -0.000000031 0.000000157 0.000003283 8 7 -0.000000109 -0.000001055 0.000004109 9 7 -0.000000152 0.000002433 0.000001243 10 6 0.000000137 -0.000000015 0.000000044 11 6 0.000000056 -0.000000344 -0.000001696 12 6 0.000000083 -0.000001265 0.000001112 13 6 -0.000000055 0.000000308 -0.000000649 14 6 0.000000136 0.000000876 -0.000002869 15 6 0.000000340 -0.000001140 -0.000001395 16 6 0.000000102 -0.000000828 -0.000000636 17 6 0.000000050 0.000001833 -0.000000354 18 6 -0.000000146 -0.000000995 -0.000000986 19 6 -0.000000061 -0.000000621 -0.000001187 20 6 0.000000038 0.000002132 -0.000000525 21 6 0.000000077 -0.000001905 0.000002805 22 6 0.000000194 -0.000002824 -0.000001180 23 6 0.000000193 0.000000947 -0.000000799 24 6 0.000000075 -0.000000317 -0.000000392 25 6 -0.000000536 0.000000078 0.000004477 26 6 0.000000201 -0.000000975 -0.000000598 27 6 -0.000000004 0.000001314 -0.000000232 28 6 -0.000000318 -0.000000465 0.000000122 29 6 -0.000000032 0.000001911 0.000000607 30 6 0.000000063 0.000001158 0.000000199 31 6 0.000000103 0.000002362 0.000000884 32 1 0.000000137 -0.000001308 -0.000002180 33 1 -0.000000075 -0.000001308 0.000001490 34 1 -0.000000152 -0.000002492 0.000000567 35 1 0.000000211 0.000001956 -0.000002300 36 1 0.000000226 0.000001434 -0.000002976 37 1 0.000000257 0.000000677 -0.000003939 38 1 -0.000000089 0.000001539 0.000001580 39 1 0.000000103 0.000002790 0.000000117 40 1 0.000000104 -0.000001567 -0.000001344 41 1 0.000000080 0.000003301 -0.000000380 42 1 -0.000000293 -0.000002907 0.000002313 43 1 0.000000053 -0.000003577 -0.000001172 44 1 -0.000000340 0.000001021 0.000005157 45 1 0.000000042 -0.000002253 -0.000000931 46 1 0.000000072 0.000001833 0.000000110 47 1 0.000000049 -0.000000936 -0.000000105 48 1 -0.000000044 0.000003211 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001478 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 0.000000069 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= -1.27D-11 DEPred=-1.47D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24545 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.37941992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34534 0.65466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 0.00000 0.00000 -0.00000 0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 -0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 -0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 -0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 0.00000 0.00000 -0.00000 0.00000 2.06532 R23 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00000 0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 0.00000 0.00000 -0.00000 0.00000 2.04791 R32 2.58541 0.00000 0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 -0.00000 -0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 -0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R49 2.64342 0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 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2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A59 2.25010 0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06735 -0.00000 -0.00000 0.00000 -0.00000 2.06735 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 0.00000 -0.00000 -0.00000 -0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 -0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 0.00000 2.10428 A73 2.07444 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13240 D102 0.02369 0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 -0.00000 0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 -0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.825410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744517 -1.571541 2.611222 2 9 0 -3.549527 -0.897132 1.751075 3 9 0 -6.947283 -0.978544 -1.464790 4 8 0 -0.786409 0.288453 -1.238354 5 7 0 -2.180541 2.002262 0.773493 6 7 0 1.563261 -1.046927 0.241369 7 7 0 -1.974262 2.736719 -0.338694 8 7 0 -3.798906 3.473438 0.762262 9 7 0 8.678241 0.816080 -1.719471 10 6 0 -1.504055 -0.188463 -0.127702 11 6 0 -0.870757 -1.550145 0.279587 12 6 0 -1.369844 0.828212 1.031406 13 6 0 -2.977505 -0.400394 -0.488771 14 6 0 -0.778378 -2.495450 -0.920790 15 6 0 0.492175 -1.365255 0.895447 16 6 0 -3.933657 -0.749690 0.462331 17 6 0 -3.426569 -0.254419 -1.801822 18 6 0 2.659917 -0.941211 1.072562 19 6 0 -5.271454 -0.949391 0.170827 20 6 0 -4.760798 -0.446792 -2.148063 21 6 0 -3.278504 2.444664 1.407130 22 6 0 2.403265 -1.186787 2.393783 23 6 0 -5.659411 -0.790791 -1.151158 24 6 0 3.963377 -0.574834 0.487431 25 6 0 -2.968162 3.607879 -0.299677 26 6 0 5.148927 -0.668175 1.227453 27 6 0 4.018644 -0.123101 -0.836920 28 6 0 6.363554 -0.309374 0.665066 29 6 0 5.229494 0.236636 -1.409426 30 6 0 6.405832 0.145843 -0.657936 31 6 0 7.664684 0.517193 -1.246628 32 1 0 -1.528603 -1.982803 1.041209 33 1 0 -0.322155 1.130808 1.103938 34 1 0 -1.694231 0.405386 1.982318 35 1 0 -0.109014 -2.071945 -1.670123 36 1 0 -1.764313 -2.646623 -1.366320 37 1 0 -0.385580 -3.463906 -0.603900 38 1 0 -1.010276 1.228987 -1.350736 39 1 0 -2.700454 0.008104 -2.562255 40 1 0 -5.980413 -1.215624 0.944448 41 1 0 -5.107665 -0.334448 -3.168018 42 1 0 -3.645466 1.993831 2.318745 43 1 0 3.080927 -1.154914 3.233787 44 1 0 -3.090177 4.364754 -1.060818 45 1 0 5.128725 -1.036467 2.247627 46 1 0 3.098645 -0.057510 -1.406019 47 1 0 7.280459 -0.384536 1.238709 48 1 0 5.271326 0.588757 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430970 0.000000 3 F 8.725212 4.679013 0.000000 4 O 4.541206 4.239943 6.293880 0.000000 5 N 4.970440 3.352055 6.051194 2.988021 0.000000 6 N 2.561594 5.333127 8.680151 3.081196 4.857649 7 N 5.886840 4.478110 6.308899 2.866076 1.348681 8 N 7.036559 4.487964 5.890007 4.818893 2.187143 9 N 9.348776 12.825680 15.730306 9.491546 11.204241 10 C 3.804036 2.866351 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347735 2.385729 3.818254 12 C 3.567235 2.871542 6.372063 2.404901 1.449875 13 C 4.983472 2.364501 4.128681 2.416048 2.828642 14 C 3.955746 4.168062 6.375918 2.801969 5.006602 15 C 1.746458 4.157714 7.814462 2.987079 4.300982 16 C 5.213299 1.352832 3.584427 3.724949 3.277724 17 C 6.213512 3.612655 3.610177 2.753661 3.643823 18 C 2.536445 6.246560 9.936692 4.327768 5.673051 19 C 6.521848 2.337722 2.341901 4.861448 4.316156 20 C 7.363719 4.107707 2.351667 4.142937 4.603377 21 C 5.810718 3.370364 5.781542 4.225917 1.342661 22 C 1.716613 5.994389 10.117544 5.053986 5.814348 23 C 7.468291 3.589690 1.338742 4.991846 4.858803 24 C 3.983086 7.625247 11.091287 5.126798 6.668656 25 C 7.005977 4.983843 6.182732 4.081635 2.085677 26 C 4.704224 8.717207 12.396081 6.497966 7.813988 27 C 4.970671 8.035798 11.017149 4.839325 6.748370 28 C 6.078994 9.989696 13.496757 7.423097 8.851947 29 C 6.288890 9.399223 12.237387 6.018558 7.924089 30 C 6.759237 10.295645 13.424640 7.217033 8.900622 31 C 8.193567 11.693804 14.689943 8.454192 10.159467 32 H 2.793055 2.401400 6.053979 3.302403 4.046904 33 H 3.272978 3.866168 7.412156 2.532080 2.078995 34 H 3.201759 2.278628 6.433690 3.348215 2.061011 35 H 4.394183 4.992184 6.928175 2.493345 5.182822 36 H 4.823989 3.995730 5.445674 3.096344 5.134606 37 H 3.898099 4.705825 7.069236 3.826669 5.915917 38 H 5.159396 4.537555 6.335160 0.973319 2.545549 39 H 6.413109 4.488339 4.495939 2.344115 3.920994 40 H 6.937543 2.580948 2.606813 5.831342 4.982273 41 H 8.317334 5.190557 2.588443 4.773349 5.437258 42 H 5.662983 2.947732 5.835422 4.871907 2.129291 43 H 2.453564 6.799103 11.075772 6.086021 6.610888 44 H 7.964193 5.983744 6.602370 4.685626 3.126261 45 H 4.431680 8.693563 12.633898 6.992588 8.051851 46 H 4.896166 7.407455 10.088232 3.904029 6.071469 47 H 6.783163 10.854209 14.494496 8.465407 9.768507 48 H 7.114330 9.875758 12.356792 6.181911 8.235087 6 7 8 9 10 6 N 0.000000 7 N 5.212152 0.000000 8 N 7.032629 2.254814 0.000000 9 N 7.611742 10.911976 12.996144 0.000000 10 C 3.206493 2.970236 4.412244 10.354804 0.000000 11 C 2.485787 4.469586 5.834673 10.038855 1.555997 12 C 3.569792 2.425880 3.601388 10.417844 1.547634 13 C 4.644316 3.297044 4.152873 11.783499 1.531777 14 C 2.988663 5.398571 6.898107 10.051456 2.545149 15 C 1.294749 4.942936 6.468699 8.866098 2.533103 16 C 5.509381 4.078715 4.235909 12.894645 2.562437 17 C 5.449872 3.632747 4.539833 12.152332 2.550115 18 C 1.380113 6.082305 7.829547 6.863216 4.398400 19 C 6.835775 4.971769 4.698894 14.187462 3.855052 20 C 6.786993 4.601450 4.976287 13.505047 3.841220 21 C 6.082178 2.198692 1.321003 12.465619 3.526718 22 C 2.314747 6.482521 7.927577 7.765672 4.756226 23 C 7.360145 5.165632 5.030537 14.438603 4.321718 24 C 2.458449 6.848680 8.758828 5.388414 5.515476 25 C 6.518722 1.322224 1.354964 12.060209 4.072517 26 C 3.738023 8.048972 9.870820 4.831503 6.806522 27 C 2.836383 6.658959 8.752518 4.834542 5.568435 28 C 4.875070 8.933386 10.844109 3.508623 7.908373 29 C 4.220654 7.700064 9.833877 3.510803 6.867620 30 C 5.067736 8.777274 10.827121 2.596135 7.934685 31 C 6.472092 9.932770 12.007870 1.157675 9.263677 32 H 3.327947 4.937270 5.916304 10.937768 2.141638 33 H 3.006884 2.718381 4.206240 9.438105 2.157383 34 H 3.968800 3.301610 3.915499 11.020893 2.200229 35 H 2.738790 5.326829 7.091056 9.249809 2.805834 36 H 4.026965 5.484567 6.791582 11.007359 2.764862 37 H 3.217802 6.406403 7.851365 10.085416 3.493748 38 H 3.786512 2.055907 4.156775 9.704319 1.936180 39 H 5.210821 3.594012 4.926211 11.438435 2.719753 40 H 7.578245 5.772063 5.174888 15.036635 4.716179 41 H 7.525476 5.220666 5.626717 13.909464 4.717079 42 H 6.379070 3.225955 2.153002 13.021829 3.915757 43 H 3.357013 7.311797 8.652293 7.729781 5.766775 44 H 7.255100 2.101720 2.149503 12.309451 4.911036 45 H 4.091175 8.448575 10.111783 5.636387 7.096131 46 H 2.459723 5.889082 8.046443 5.656262 4.778712 47 H 5.841216 9.893447 11.741520 3.485126 8.892311 48 H 4.856243 7.842373 10.040266 3.488463 7.199243 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171037 3.063781 1.393136 3.862187 4.489376 17 C 3.541657 3.664613 1.395375 3.579295 4.885261 18 C 3.669506 4.401310 5.874587 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875413 5.823868 20 C 4.716279 4.820086 2.436296 4.643584 6.140054 21 C 4.798655 2.529242 3.432113 6.006211 5.384730 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175269 6.508503 24 C 4.935917 5.541452 7.011365 5.306231 3.583362 25 C 5.598201 3.471735 4.012742 6.513951 6.175299 26 C 6.157347 6.691188 8.309996 6.564056 4.720327 27 C 5.214335 5.781994 7.010293 5.352242 4.120683 28 C 7.350059 7.825200 9.412492 7.635513 5.970012 29 C 6.577113 7.061083 8.283010 6.617975 5.506422 30 C 7.530211 7.986279 9.400746 7.658877 6.298234 31 C 8.913865 9.322493 10.708525 8.970367 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178206 2.633806 34 H 2.720571 1.090066 2.898681 4.204958 3.016095 35 H 2.157289 4.159191 3.523907 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695896 3.756336 3.746037 39 H 3.721826 3.918864 2.131424 3.557606 4.902520 40 H 5.163577 5.044023 3.425809 5.672586 6.474503 41 H 5.596005 5.740927 3.423491 5.335043 6.995178 42 H 4.941350 2.862580 3.749751 6.234454 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458215 4.454669 4.800684 7.240609 7.035142 45 H 6.334891 6.869325 8.579244 6.860128 4.840877 46 H 4.563483 5.166521 6.154552 4.605464 3.714920 47 H 8.289806 8.737361 10.402416 8.606059 6.867345 48 H 7.047264 7.494791 8.532629 6.957098 6.143616 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766024 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394962 4.195754 6.844043 4.125519 4.816338 22 C 6.639137 7.242884 1.368139 7.993697 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743038 1.474997 9.247844 9.114464 25 C 4.527830 4.169403 7.365632 5.127888 4.803169 26 C 9.115119 9.104221 2.508727 10.477589 10.471188 27 C 8.082065 7.508627 2.482249 9.381057 8.882707 28 C 10.308614 10.096289 3.779179 11.663074 11.475355 29 C 9.404236 8.678856 3.761690 10.685212 10.040847 30 C 10.438487 9.906806 4.267105 11.757780 11.281194 31 C 11.791822 11.131914 5.705548 13.095943 12.495378 32 H 2.764046 3.830458 4.316202 3.979251 4.793524 33 H 4.121999 4.472100 3.631391 5.449172 5.724149 34 H 2.942718 4.213793 4.647536 4.232427 5.214411 35 H 4.574234 3.785091 4.058062 5.594641 4.950621 36 H 3.412972 2.945403 5.332016 4.188491 3.798593 37 H 4.592675 4.580767 4.295296 5.549302 5.534433 38 H 3.968442 2.870966 4.904330 5.021764 4.184541 39 H 3.353083 1.083707 6.545737 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325091 4.699108 7.065784 3.989980 5.210852 43 H 7.553116 8.277424 2.212197 8.898664 9.537211 44 H 5.402682 4.690310 8.109757 5.874951 5.208075 45 H 9.241012 9.497510 2.735848 10.605866 10.838472 46 H 7.309112 6.540172 2.667728 8.563903 7.903987 47 H 11.246888 11.131137 4.656919 12.609914 12.508636 48 H 9.742289 8.761509 4.632127 10.968204 10.089483 21 22 23 24 25 21 C 0.000000 22 C 6.814940 0.000000 23 C 4.762534 8.816471 0.000000 24 C 7.899876 2.538231 9.763690 0.000000 25 C 2.088677 7.687377 5.226485 8.133932 0.000000 26 C 8.985747 3.027862 11.067656 1.400670 9.300747 27 C 8.054660 3.765411 9.706148 1.400365 7.938785 28 C 10.055081 4.409332 12.168899 2.421337 10.166440 29 C 9.230081 4.947535 10.940318 2.420661 8.932994 30 C 10.165404 5.206672 12.111592 2.792280 9.999290 31 C 11.424138 6.621078 13.388482 4.230740 11.113346 32 H 4.774779 4.233519 4.826069 5.696568 5.926722 33 H 3.249329 3.803007 6.104449 4.653502 3.886820 34 H 2.645641 4.415178 5.193473 5.933300 4.133565 35 H 6.317825 4.859052 5.719929 4.845694 6.504864 36 H 5.992162 5.799845 4.319976 6.366721 6.458001 37 H 6.879277 4.684979 5.937872 5.333963 7.534747 38 H 3.772076 5.613346 5.072848 5.600879 3.255329 39 H 4.693292 7.213738 3.374146 7.351669 4.260201 40 H 4.572975 8.508082 2.162195 9.974890 5.821313 41 H 5.656967 9.384784 2.140186 9.782836 5.324171 42 H 1.081181 6.834406 4.883679 8.236883 3.149607 43 H 7.532330 1.079745 9.785389 2.942394 8.471189 44 H 3.132568 8.540011 5.760970 8.749242 1.080316 45 H 9.138173 2.733513 11.313531 2.160887 9.675654 46 H 7.405586 4.024589 8.792394 2.144887 7.173926 47 H 10.932723 5.075906 13.164982 3.406416 11.105865 48 H 9.555034 5.889511 11.091888 3.405840 9.031047 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456698 1.438460 32 H 6.808256 6.144739 8.076385 7.523523 8.388891 33 H 5.760585 4.917496 6.853133 6.159331 7.024256 34 H 6.967868 6.392523 8.195971 7.711704 8.523458 35 H 6.165425 4.640020 7.103091 5.822129 6.956029 36 H 7.644267 6.331747 8.697786 7.564944 8.663195 37 H 6.465349 5.532853 7.557258 6.772883 7.691326 38 H 6.941330 5.232800 7.797652 6.318460 7.526742 39 H 8.742541 6.938319 9.626662 8.016565 9.304292 40 H 11.146390 10.215088 12.380341 11.546073 12.563451 41 H 11.163746 9.421688 12.094710 10.501221 11.793719 42 H 9.253029 8.554426 10.402878 9.785290 10.644448 43 H 2.922143 4.302861 4.253106 5.302092 5.281333 44 H 9.922167 8.409895 10.686401 9.294074 10.398833 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874591 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797995 0.000000 33 H 8.348131 3.339764 0.000000 34 H 9.900904 2.572269 1.783362 0.000000 35 H 8.204473 3.061781 4.242461 4.689394 0.000000 36 H 9.946359 2.508468 4.738247 4.531341 1.778360 37 H 9.003833 2.491295 4.902257 4.834512 1.775070 38 H 8.704736 4.038027 2.551191 3.500766 3.436631 39 H 10.460694 4.280409 4.511956 4.671559 3.440648 40 H 13.928106 4.518466 6.127566 4.698532 6.484026 41 H 12.944108 5.765791 6.580098 6.222929 5.499917 42 H 11.950390 4.682609 3.642109 2.538436 6.704334 43 H 6.624266 5.171128 4.619713 5.177147 5.921572 44 H 11.423892 6.866478 4.775618 5.185165 7.119669 45 H 4.588547 6.831619 5.976387 6.978687 6.622303 46 H 4.604824 5.577374 4.406116 5.887849 3.796943 47 H 2.671638 8.955056 7.753333 9.040022 8.118680 48 H 2.672689 8.057878 6.640650 8.249664 6.050701 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948312 4.792833 0.000000 39 H 3.058463 4.609625 2.411438 0.000000 40 H 5.016264 6.225296 5.995519 4.955059 0.000000 41 H 4.446377 6.218222 4.747150 2.505785 4.295408 42 H 6.217094 6.996828 4.581954 5.353534 4.200152 43 H 6.845621 5.663564 6.590810 8.268681 9.346263 44 H 7.142175 8.295272 3.774000 4.624565 6.596603 45 H 7.947779 6.665675 7.467786 9.247818 11.186748 46 H 5.509396 4.938294 4.305968 5.913605 9.449614 47 H 9.680450 8.464389 8.834306 10.687381 13.290147 48 H 7.817158 7.195423 6.406403 7.993926 11.885777 41 42 43 44 45 41 H 0.000000 42 H 6.137058 0.000000 43 H 10.426375 7.483065 0.000000 44 H 5.531098 4.165461 9.326998 0.000000 45 H 11.601970 9.283006 2.275966 10.376385 0.000000 46 H 8.397907 7.972760 4.767852 7.614270 4.292868 47 H 13.148664 11.233830 4.712737 11.635879 2.464323 48 H 10.445787 10.201593 6.321602 9.276781 4.957804 46 47 48 46 H 0.000000 47 H 4.958740 0.000000 48 H 2.488987 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891432 0.0619904 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3183598101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3193 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000023 -0.000002955 -0.000001719 2 9 -0.000000007 -0.000002318 -0.000001001 3 9 0.000000009 0.000001164 -0.000001181 4 8 -0.000000035 0.000001371 0.000000395 5 7 -0.000000187 -0.000001112 0.000002258 6 7 0.000000238 -0.000000167 -0.000001039 7 7 -0.000000228 0.000000169 0.000003556 8 7 -0.000000397 -0.000001006 0.000003987 9 7 -0.000000043 0.000002618 0.000001232 10 6 -0.000000062 0.000000006 -0.000000014 11 6 0.000000035 -0.000000365 -0.000001720 12 6 -0.000000048 -0.000001213 0.000001124 13 6 -0.000000113 0.000000272 -0.000000522 14 6 0.000000160 0.000000962 -0.000002815 15 6 -0.000000014 -0.000001105 -0.000001357 16 6 0.000000168 -0.000000793 -0.000000916 17 6 0.000000177 0.000001818 -0.000000076 18 6 0.000000092 -0.000001056 -0.000000820 19 6 0.000000093 -0.000000614 -0.000001031 20 6 0.000000086 0.000002143 -0.000000553 21 6 0.000000065 -0.000002110 0.000002850 22 6 0.000000087 -0.000002642 -0.000001346 23 6 0.000000097 0.000000906 -0.000000837 24 6 -0.000000044 -0.000000301 -0.000000510 25 6 -0.000000270 0.000000110 0.000004251 26 6 -0.000000063 -0.000001086 -0.000000619 27 6 -0.000000001 0.000001254 0.000000115 28 6 -0.000000050 -0.000000446 0.000000079 29 6 -0.000000230 0.000002015 0.000000476 30 6 -0.000000052 0.000001192 0.000000429 31 6 0.000000220 0.000002094 0.000000767 32 1 0.000000159 -0.000001331 -0.000002219 33 1 -0.000000139 -0.000001350 0.000001458 34 1 -0.000000076 -0.000002447 0.000000527 35 1 0.000000196 0.000001928 -0.000002307 36 1 0.000000236 0.000001441 -0.000002982 37 1 0.000000267 0.000000644 -0.000003924 38 1 -0.000000050 0.000001462 0.000001525 39 1 0.000000031 0.000002767 0.000000085 40 1 0.000000054 -0.000001565 -0.000001390 41 1 0.000000055 0.000003296 -0.000000399 42 1 -0.000000279 -0.000002983 0.000002388 43 1 -0.000000008 -0.000003562 -0.000001196 44 1 -0.000000334 0.000001013 0.000005157 45 1 0.000000055 -0.000002305 -0.000000978 46 1 0.000000071 0.000001890 0.000000128 47 1 0.000000051 -0.000000971 -0.000000178 48 1 0.000000007 0.000003266 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000070 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 8.19D-12 DEPred=-2.83D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.83212332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48881 0.51119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 -0.00000 -0.00000 -0.00000 2.65640 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 -0.00000 2.49864 R13 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 0.00000 0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 0.00000 0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 0.00000 -0.00000 0.00000 -0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 -0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 -0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R35 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 -0.00000 -0.00000 -0.00000 2.64688 R41 2.64631 -0.00000 -0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 0.00000 -0.00000 0.00000 0.00000 2.04894 R51 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 A1 1.55950 -0.00000 0.00000 -0.00000 -0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 0.00000 -0.00000 1.91220 A5 2.26544 0.00000 -0.00000 0.00000 -0.00000 2.26544 A6 1.95188 0.00000 -0.00000 0.00000 -0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 -0.00000 -0.00000 -0.00000 -0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92149 A13 1.90936 -0.00000 -0.00000 0.00000 0.00000 1.90936 A14 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A15 1.93878 -0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 0.00000 -0.00000 0.00000 -0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 -0.00000 1.91948 A19 1.91511 0.00000 -0.00000 -0.00000 -0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 0.00000 1.88330 A21 1.92861 -0.00000 -0.00000 0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 0.00000 1.87851 A24 1.89095 0.00000 -0.00000 0.00000 0.00000 1.89095 A25 1.95274 -0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 0.00000 -0.00000 0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 0.00000 1.92924 A32 1.91964 0.00000 -0.00000 0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 -0.00000 1.89975 A35 1.89678 -0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 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0.00000 0.00000 1.92664 A55 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 0.00000 2.21759 A57 1.92178 0.00000 -0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 0.00000 2.11126 A59 2.25010 -0.00000 -0.00000 -0.00000 -0.00000 2.25010 A60 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 -0.00000 -0.00000 0.00000 -0.00000 2.13274 A63 2.11980 0.00000 -0.00000 -0.00000 -0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 -0.00000 -0.00000 -0.00000 -0.00000 2.00272 A67 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A68 2.15610 -0.00000 0.00000 -0.00000 -0.00000 2.15610 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09869 0.00000 -0.00000 0.00000 -0.00000 2.09869 A71 2.07817 -0.00000 0.00000 -0.00000 0.00000 2.07817 A72 2.10428 0.00000 -0.00000 0.00000 0.00000 2.10428 A73 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0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13311 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.828123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571538 2.611226 2 9 0 -3.549528 -0.897128 1.751077 3 9 0 -6.947283 -0.978543 -1.464790 4 8 0 -0.786408 0.288449 -1.238354 5 7 0 -2.180538 2.002263 0.773490 6 7 0 1.563261 -1.046928 0.241371 7 7 0 -1.974255 2.736721 -0.338696 8 7 0 -3.798907 3.473436 0.762249 9 7 0 8.678237 0.816088 -1.719472 10 6 0 -1.504054 -0.188464 -0.127701 11 6 0 -0.870758 -1.550146 0.279591 12 6 0 -1.369844 0.828213 1.031405 13 6 0 -2.977505 -0.400396 -0.488769 14 6 0 -0.778379 -2.495453 -0.920783 15 6 0 0.492175 -1.365255 0.895450 16 6 0 -3.933658 -0.749688 0.462333 17 6 0 -3.426568 -0.254424 -1.801821 18 6 0 2.659918 -0.941211 1.072563 19 6 0 -5.271454 -0.949388 0.170829 20 6 0 -4.760797 -0.446795 -2.148062 21 6 0 -3.278506 2.444663 1.407120 22 6 0 2.403266 -1.186785 2.393785 23 6 0 -5.659411 -0.790792 -1.151157 24 6 0 3.963376 -0.574834 0.487431 25 6 0 -2.968156 3.607879 -0.299685 26 6 0 5.148930 -0.668195 1.227445 27 6 0 4.018640 -0.123081 -0.836913 28 6 0 6.363556 -0.309392 0.665058 29 6 0 5.229489 0.236659 -1.409419 30 6 0 6.405830 0.145846 -0.657936 31 6 0 7.664682 0.517199 -1.246628 32 1 0 -1.528603 -1.982802 1.041214 33 1 0 -0.322155 1.130808 1.103938 34 1 0 -1.694232 0.405389 1.982318 35 1 0 -0.109016 -2.071951 -1.670119 36 1 0 -1.764315 -2.646628 -1.366313 37 1 0 -0.385581 -3.463908 -0.603892 38 1 0 -1.010273 1.228983 -1.350737 39 1 0 -2.700452 0.008097 -2.562255 40 1 0 -5.980414 -1.215619 0.944449 41 1 0 -5.107663 -0.334454 -3.168018 42 1 0 -3.645473 1.993830 2.318732 43 1 0 3.080928 -1.154909 3.233788 44 1 0 -3.090168 4.364754 -1.060827 45 1 0 5.128730 -1.036506 2.247613 46 1 0 3.098638 -0.057474 -1.406006 47 1 0 7.280463 -0.384570 1.238696 48 1 0 5.271318 0.588797 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430973 0.000000 3 F 8.725214 4.679013 0.000000 4 O 4.541206 4.239943 6.293880 0.000000 5 N 4.970441 3.352055 6.051195 2.988021 0.000000 6 N 2.561595 5.333129 8.680151 3.081195 4.857649 7 N 5.886838 4.478113 6.308905 2.866077 1.348681 8 N 7.036561 4.487961 5.890000 4.818890 2.187143 9 N 9.348775 12.825680 15.730304 9.491543 11.204235 10 C 3.804036 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125302 6.347736 2.385729 3.818254 12 C 3.567235 2.871542 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955746 4.168063 6.375918 2.801969 5.006602 15 C 1.746458 4.157716 7.814462 2.987078 4.300982 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213512 3.612654 3.610177 2.753661 3.643823 18 C 2.536445 6.246562 9.936693 4.327766 5.673050 19 C 6.521850 2.337722 2.341901 4.861448 4.316157 20 C 7.363720 4.107707 2.351667 4.142936 4.603378 21 C 5.810720 3.370360 5.781534 4.225913 1.342661 22 C 1.716613 5.994391 10.117545 5.053985 5.814347 23 C 7.468293 3.589690 1.338742 4.991845 4.858804 24 C 3.983085 7.625248 11.091286 5.126797 6.668654 25 C 7.005977 4.983844 6.182733 4.081634 2.085677 26 C 4.704224 8.717211 12.396081 6.497967 7.813995 27 C 4.970670 8.035795 11.017146 4.839318 6.748355 28 C 6.078994 9.989700 13.496757 7.423097 8.851952 29 C 6.288889 9.399220 12.237384 6.018552 7.924074 30 C 6.759237 10.295645 13.424638 7.217030 8.900617 31 C 8.193566 11.693804 14.689941 8.454189 10.159461 32 H 2.793055 2.401402 6.053981 3.302403 4.046905 33 H 3.272977 3.866167 7.412156 2.532080 2.078995 34 H 3.201760 2.278628 6.433690 3.348215 2.061011 35 H 4.394183 4.992185 6.928174 2.493345 5.182822 36 H 4.823989 3.995730 5.445674 3.096345 5.134607 37 H 3.898099 4.705827 7.069237 3.826668 5.915918 38 H 5.159395 4.537555 6.335161 0.973319 2.545549 39 H 6.413109 4.488339 4.495939 2.344115 3.920995 40 H 6.937546 2.580948 2.606813 5.831342 4.982273 41 H 8.317335 5.190556 2.588443 4.773348 5.437259 42 H 5.662987 2.947723 5.835408 4.871902 2.129291 43 H 2.453564 6.799105 11.075774 6.086019 6.610887 44 H 7.964192 5.983746 6.602375 4.685626 3.126261 45 H 4.431680 8.693569 12.633899 6.992591 8.051867 46 H 4.896164 7.407449 10.088228 3.904018 6.071443 47 H 6.783164 10.854214 14.494496 8.465409 9.768518 48 H 7.114329 9.875753 12.356788 6.181903 8.235065 6 7 8 9 10 6 N 0.000000 7 N 5.212149 0.000000 8 N 7.032628 2.254814 0.000000 9 N 7.611743 10.911964 12.996137 0.000000 10 C 3.206493 2.970239 4.412241 10.354802 0.000000 11 C 2.485787 4.469587 5.834671 10.038856 1.555997 12 C 3.569792 2.425880 3.601388 10.417841 1.547634 13 C 4.644315 3.297049 4.152869 11.783497 1.531777 14 C 2.988663 5.398573 6.898103 10.051458 2.545149 15 C 1.294750 4.942935 6.468699 8.866098 2.533102 16 C 5.509382 4.078720 4.235905 12.894643 2.562437 17 C 5.449870 3.632753 4.539827 12.152328 2.550115 18 C 1.380113 6.082301 7.829548 6.863216 4.398400 19 C 6.835775 4.971775 4.698888 14.187461 3.855052 20 C 6.786992 4.601456 4.976280 13.505044 3.841220 21 C 6.082178 2.198692 1.321003 12.465615 3.526715 22 C 2.314747 6.482518 7.927579 7.765671 4.756226 23 C 7.360144 5.165638 5.030531 14.438601 4.321718 24 C 2.458449 6.848675 8.758827 5.388414 5.515475 25 C 6.518720 1.322224 1.354964 12.060197 4.072517 26 C 3.738022 8.048976 9.870831 4.831504 6.806524 27 C 2.836385 6.658939 8.752502 4.834542 5.568430 28 C 4.875069 8.933387 10.844117 3.508624 7.908374 29 C 4.220655 7.700044 9.833860 3.510803 6.867615 30 C 5.067736 8.777265 10.827116 2.596135 7.934683 31 C 6.472092 9.932760 12.007864 1.157675 9.263676 32 H 3.327947 4.937273 5.916303 10.937768 2.141638 33 H 3.006884 2.718379 4.206241 9.438101 2.157383 34 H 3.968801 3.301610 3.915500 11.020891 2.200229 35 H 2.738790 5.326831 7.091052 9.249812 2.805834 36 H 4.026965 5.484571 6.791578 11.007362 2.764862 37 H 3.217802 6.406404 7.851362 10.085420 3.493748 38 H 3.786510 2.055908 4.156772 9.704313 1.936180 39 H 5.210819 3.594018 4.926206 11.438431 2.719753 40 H 7.578246 5.772068 5.174882 15.036635 4.716180 41 H 7.525475 5.220673 5.626710 13.909460 4.717079 42 H 6.379071 3.225955 2.153002 13.021828 3.915752 43 H 3.357013 7.311792 8.652295 7.729779 5.766775 44 H 7.255097 2.101720 2.149503 12.309436 4.911036 45 H 4.091172 8.448588 10.111804 5.636387 7.096134 46 H 2.459726 5.889050 8.046414 5.656263 4.778703 47 H 5.841214 9.893454 11.741536 3.485126 8.892314 48 H 4.856245 7.842344 10.040239 3.488463 7.199237 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520056 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063782 1.393136 3.862187 4.489377 17 C 3.541657 3.664613 1.395375 3.579294 4.885260 18 C 3.669506 4.401310 5.874587 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875413 5.823869 20 C 4.716279 4.820086 2.436296 4.643583 6.140053 21 C 4.798653 2.529242 3.432107 6.006207 5.384731 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175269 6.508504 24 C 4.935917 5.541452 7.011364 5.306231 3.583362 25 C 5.598201 3.471735 4.012743 6.513950 6.175298 26 C 6.157346 6.691194 8.309997 6.564050 4.720326 27 C 5.214336 5.781983 7.010289 5.352250 4.120684 28 C 7.350058 7.825204 9.412492 7.635509 5.970012 29 C 6.577114 7.061073 8.283006 6.617982 5.506423 30 C 7.530211 7.986276 9.400744 7.658879 6.298234 31 C 8.913865 9.322490 10.708523 8.970370 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857976 1.092921 3.454300 4.178206 2.633805 34 H 2.720571 1.090066 2.898681 4.204958 3.016097 35 H 2.157289 4.159191 3.523906 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724487 38 H 3.225056 2.442234 2.695897 3.756336 3.746035 39 H 3.721825 3.918865 2.131424 3.557605 4.902518 40 H 5.163578 5.044023 3.425809 5.672586 6.474504 41 H 5.596005 5.740927 3.423491 5.335042 6.995178 42 H 4.941346 2.862579 3.749741 6.234448 5.516277 43 H 4.949679 5.347208 7.150618 5.826816 3.494812 44 H 6.458215 4.454669 4.800687 7.240609 7.035141 45 H 6.334887 6.869338 8.579247 6.860117 4.840874 46 H 4.563486 5.166502 6.154545 4.605480 3.714921 47 H 8.289804 8.737370 10.402418 8.606052 6.867344 48 H 7.047266 7.494776 8.532623 6.957110 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766023 0.000000 19 C 1.383674 2.788894 7.982472 0.000000 20 C 2.755008 1.391782 8.104559 2.427061 0.000000 21 C 3.394956 4.195747 6.844045 4.125511 4.816331 22 C 6.639138 7.242884 1.368139 7.993699 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743036 1.474997 9.247844 9.114462 25 C 4.527831 4.169404 7.365629 5.127890 4.803170 26 C 9.115121 9.104220 2.508727 10.477591 10.471187 27 C 8.082061 7.508623 2.482249 9.381054 8.882703 28 C 10.308616 10.096288 3.779178 11.663075 11.475354 29 C 9.404233 8.678851 3.761689 10.685209 10.040843 30 C 10.438486 9.906803 4.267105 11.757779 11.281191 31 C 11.791821 11.131912 5.705548 13.095941 12.495375 32 H 2.764048 3.830459 4.316202 3.979252 4.793525 33 H 4.121999 4.472101 3.631391 5.449172 5.724150 34 H 2.942717 4.213793 4.647538 4.232427 5.214411 35 H 4.574233 3.785089 4.058062 5.594640 4.950619 36 H 3.412972 2.945402 5.332016 4.188491 3.798592 37 H 4.592676 4.580767 4.295296 5.549303 5.534433 38 H 3.968443 2.870967 4.904327 5.021765 4.184542 39 H 3.353083 1.083707 6.545735 3.872541 2.150234 40 H 2.153773 3.871438 8.645638 1.082586 3.412065 41 H 3.837988 2.167713 8.870512 3.398951 1.083164 42 H 3.325080 4.699098 7.065787 3.989967 5.210840 43 H 7.553117 8.277423 2.212196 8.898666 9.537211 44 H 5.402686 4.690313 8.109754 5.874955 5.208080 45 H 9.241015 9.497510 2.735847 10.605869 10.838472 46 H 7.309106 6.540165 2.667728 8.563899 7.903982 47 H 11.246891 11.131136 4.656919 12.609917 12.508635 48 H 9.742284 8.761503 4.632127 10.968200 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762526 8.816472 0.000000 24 C 7.899877 2.538230 9.763690 0.000000 25 C 2.088677 7.687376 5.226487 8.133927 0.000000 26 C 8.985758 3.027863 11.067656 1.400670 9.300754 27 C 8.054647 3.765409 9.706145 1.400365 7.938765 28 C 10.055090 4.409332 12.168899 2.421337 10.166444 29 C 9.230068 4.947533 10.940315 2.420661 8.932973 30 C 10.165402 5.206672 12.111590 2.792280 9.999282 31 C 11.424135 6.621078 13.388480 4.230740 11.113336 32 H 4.774777 4.233519 4.826070 5.696568 5.926723 33 H 3.249331 3.803006 6.104450 4.653501 3.886819 34 H 2.645641 4.415179 5.193473 5.933301 4.133565 35 H 6.317822 4.859053 5.719927 4.845695 6.504862 36 H 5.992158 5.799845 4.319976 6.366721 6.458002 37 H 6.879274 4.684979 5.937872 5.333963 7.534747 38 H 3.772073 5.613343 5.072849 5.600876 3.255328 39 H 4.693287 7.213737 3.374145 7.351666 4.260202 40 H 4.572968 8.508084 2.162195 9.974890 5.821315 41 H 5.656960 9.384783 2.140186 9.782834 5.324172 42 H 1.081181 6.834411 4.883666 8.236886 3.149607 43 H 7.532333 1.079745 9.785390 2.942394 8.471186 44 H 3.132568 8.540008 5.760974 8.749235 1.080316 45 H 9.138194 2.733516 11.313532 2.160887 9.675671 46 H 7.405561 4.024587 8.792390 2.144887 7.173893 47 H 10.932739 5.075908 13.164982 3.406416 11.105875 48 H 9.555012 5.889509 11.091884 3.405840 9.031016 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438460 32 H 6.808254 6.144740 8.076383 7.523525 8.388891 33 H 5.760593 4.917483 6.853139 6.159319 7.024253 34 H 6.967875 6.392515 8.195976 7.711696 8.523457 35 H 6.165420 4.640029 7.103087 5.822137 6.956031 36 H 7.644261 6.331755 8.697782 7.564952 8.663197 37 H 6.465340 5.532865 7.557252 6.772894 7.691328 38 H 6.941332 5.232787 7.797652 6.318448 7.526736 39 H 8.742539 6.938314 9.626660 8.016560 9.304288 40 H 11.146392 10.215086 12.380343 11.546070 12.563450 41 H 11.163744 9.421684 12.094708 10.501217 11.793716 42 H 9.253043 8.554416 10.402890 9.785280 10.644449 43 H 2.922146 4.302857 4.253107 5.302089 5.281331 44 H 9.922172 8.409872 10.686403 9.294050 10.398822 45 H 1.084805 3.403079 2.134940 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348128 3.339764 0.000000 34 H 9.900902 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242462 4.689394 0.000000 36 H 9.946361 2.508468 4.738247 4.531341 1.778360 37 H 9.003836 2.491295 4.902257 4.834513 1.775070 38 H 8.704730 4.038027 2.551191 3.500766 3.436631 39 H 10.460691 4.280408 4.511956 4.671559 3.440645 40 H 13.928106 4.518468 6.127565 4.698531 6.484025 41 H 12.944104 5.765792 6.580098 6.222928 5.499915 42 H 11.950391 4.682605 3.642112 2.538436 6.704329 43 H 6.624264 5.171128 4.619711 5.177148 5.921572 44 H 11.423878 6.866479 4.775617 5.185165 7.119668 45 H 4.588548 6.831615 5.976402 6.978700 6.622292 46 H 4.604825 5.577377 4.406093 5.887834 3.796961 47 H 2.671638 8.955055 7.753343 9.040032 8.118674 48 H 2.672689 8.057881 6.640633 8.249651 6.050715 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058462 4.609623 2.411440 0.000000 40 H 5.016264 6.225297 5.995520 4.955059 0.000000 41 H 4.446377 6.218221 4.747151 2.505784 4.295408 42 H 6.217086 6.996823 4.581950 5.353525 4.200138 43 H 6.845622 5.663564 6.590807 8.268679 9.346266 44 H 7.142177 8.295272 3.773999 4.624568 6.596607 45 H 7.947768 6.665658 7.467793 9.247817 11.186752 46 H 5.509410 4.938316 4.305947 5.913599 9.449610 47 H 9.680444 8.464378 8.834310 10.687379 13.290151 48 H 7.817170 7.195441 6.406385 7.993920 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137045 0.000000 43 H 10.426375 7.483071 0.000000 44 H 5.531103 4.165461 9.326994 0.000000 45 H 11.601969 9.283029 2.275974 10.376400 0.000000 46 H 8.397903 7.972738 4.767848 7.614235 4.292868 47 H 13.148662 11.233849 4.712739 11.635888 2.464323 48 H 10.445782 10.201575 6.321598 9.276746 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891432 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185358004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2335 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 819 244. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000066 -0.000002994 -0.000001752 2 9 0.000000053 -0.000002344 -0.000000969 3 9 0.000000127 0.000001173 -0.000001142 4 8 0.000000011 0.000001352 0.000000366 5 7 -0.000000367 -0.000001270 0.000002314 6 7 -0.000000052 -0.000000184 -0.000000962 7 7 -0.000000074 0.000000171 0.000003163 8 7 -0.000000179 -0.000001187 0.000004059 9 7 -0.000000127 0.000002571 0.000001281 10 6 0.000000110 0.000000021 -0.000000039 11 6 0.000000118 -0.000000401 -0.000001662 12 6 -0.000000005 -0.000001319 0.000001089 13 6 0.000000041 0.000000360 -0.000000496 14 6 0.000000177 0.000000931 -0.000002832 15 6 0.000000298 -0.000001012 -0.000001456 16 6 -0.000000036 -0.000000834 -0.000000640 17 6 -0.000000033 0.000001834 -0.000000415 18 6 -0.000000163 -0.000001046 -0.000001047 19 6 -0.000000014 -0.000000615 -0.000001168 20 6 0.000000018 0.000002116 -0.000000460 21 6 -0.000000119 -0.000001803 0.000002899 22 6 0.000000110 -0.000002720 -0.000001097 23 6 0.000000129 0.000000934 -0.000000907 24 6 0.000000102 -0.000000296 -0.000000408 25 6 -0.000000435 0.000000143 0.000004473 26 6 0.000000188 -0.000001018 -0.000000567 27 6 0.000000011 0.000001298 -0.000000152 28 6 -0.000000172 -0.000000368 -0.000000020 29 6 0.000000040 0.000001953 0.000000569 30 6 0.000000017 0.000001229 0.000000346 31 6 0.000000025 0.000002064 0.000000837 32 1 0.000000098 -0.000001328 -0.000002177 33 1 -0.000000083 -0.000001327 0.000001444 34 1 -0.000000119 -0.000002475 0.000000573 35 1 0.000000192 0.000001936 -0.000002292 36 1 0.000000214 0.000001438 -0.000002990 37 1 0.000000248 0.000000677 -0.000003928 38 1 -0.000000088 0.000001522 0.000001560 39 1 0.000000078 0.000002780 0.000000107 40 1 0.000000092 -0.000001562 -0.000001381 41 1 0.000000089 0.000003296 -0.000000356 42 1 -0.000000243 -0.000002948 0.000002339 43 1 0.000000060 -0.000003569 -0.000001137 44 1 -0.000000314 0.000000975 0.000005160 45 1 0.000000024 -0.000002257 -0.000000956 46 1 0.000000036 0.000001824 0.000000108 47 1 0.000000010 -0.000000920 -0.000000152 48 1 -0.000000026 0.000003196 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005160 RMS 0.000001475 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 0.000000046 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= 5.00D-12 DEPred=-1.83D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24545 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.25492295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58883 0.41117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 0.00000 -0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 -0.00000 -0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 -0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 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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=-4.974213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571544 2.611224 2 9 0 -3.549527 -0.897130 1.751076 3 9 0 -6.947284 -0.978540 -1.464788 4 8 0 -0.786408 0.288448 -1.238355 5 7 0 -2.180536 2.002262 0.773489 6 7 0 1.563260 -1.046929 0.241371 7 7 0 -1.974252 2.736720 -0.338697 8 7 0 -3.798902 3.473439 0.762251 9 7 0 8.678235 0.816093 -1.719470 10 6 0 -1.504054 -0.188466 -0.127702 11 6 0 -0.870758 -1.550147 0.279590 12 6 0 -1.369843 0.828211 1.031404 13 6 0 -2.977505 -0.400396 -0.488769 14 6 0 -0.778380 -2.495455 -0.920785 15 6 0 0.492174 -1.365258 0.895450 16 6 0 -3.933657 -0.749689 0.462333 17 6 0 -3.426569 -0.254422 -1.801821 18 6 0 2.659917 -0.941213 1.072562 19 6 0 -5.271454 -0.949388 0.170829 20 6 0 -4.760799 -0.446793 -2.148062 21 6 0 -3.278503 2.444665 1.407121 22 6 0 2.403265 -1.186789 2.393784 23 6 0 -5.659412 -0.790790 -1.151156 24 6 0 3.963375 -0.574834 0.487431 25 6 0 -2.968152 3.607880 -0.299685 26 6 0 5.148928 -0.668187 1.227448 27 6 0 4.018640 -0.123087 -0.836915 28 6 0 6.363553 -0.309383 0.665061 29 6 0 5.229488 0.236654 -1.409420 30 6 0 6.405829 0.145849 -0.657935 31 6 0 7.664680 0.517203 -1.246627 32 1 0 -1.528604 -1.982804 1.041213 33 1 0 -0.322153 1.130805 1.103938 34 1 0 -1.694232 0.405388 1.982317 35 1 0 -0.109016 -2.071952 -1.670120 36 1 0 -1.764316 -2.646629 -1.366315 37 1 0 -0.385583 -3.463910 -0.603894 38 1 0 -1.010272 1.228982 -1.350737 39 1 0 -2.700453 0.008098 -2.562255 40 1 0 -5.980414 -1.215619 0.944450 41 1 0 -5.107665 -0.334451 -3.168016 42 1 0 -3.645469 1.993832 2.318733 43 1 0 3.080928 -1.154916 3.233788 44 1 0 -3.090163 4.364755 -1.060826 45 1 0 5.128728 -1.036492 2.247617 46 1 0 3.098638 -0.057487 -1.406010 47 1 0 7.280461 -0.384555 1.238701 48 1 0 5.271318 0.588787 -2.434044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430972 0.000000 3 F 8.725213 4.679013 0.000000 4 O 4.541207 4.239943 6.293880 0.000000 5 N 4.970443 3.352056 6.051194 2.988020 0.000000 6 N 2.561594 5.333127 8.680151 3.081194 4.857646 7 N 5.886840 4.478114 6.308905 2.866076 1.348681 8 N 7.036563 4.487965 5.890003 4.818891 2.187143 9 N 9.348776 12.825678 15.730303 9.491542 11.204230 10 C 3.804037 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125301 6.347736 2.385729 3.818254 12 C 3.567237 2.871542 6.372063 2.404901 1.449875 13 C 4.983473 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168062 6.375919 2.801969 5.006602 15 C 1.746458 4.157715 7.814462 2.987078 4.300982 16 C 5.213301 1.352832 3.584427 3.724949 3.277725 17 C 6.213513 3.612655 3.610177 2.753661 3.643822 18 C 2.536445 6.246560 9.936692 4.327766 5.673048 19 C 6.521850 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603377 21 C 5.810722 3.370363 5.781536 4.225914 1.342661 22 C 1.716613 5.994390 10.117545 5.053986 5.814348 23 C 7.468293 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625246 11.091286 5.126796 6.668651 25 C 7.005979 4.983847 6.182735 4.081634 2.085677 26 C 4.704224 8.717208 12.396080 6.497965 7.813989 27 C 4.970670 8.035794 11.017146 4.839318 6.748355 28 C 6.078994 9.989697 13.496756 7.423095 8.851945 29 C 6.288889 9.399219 12.237383 6.018551 7.924073 30 C 6.759237 10.295642 13.424638 7.217028 8.900613 31 C 8.193566 11.693802 14.689940 8.454188 10.159456 32 H 2.793055 2.401400 6.053980 3.302404 4.046905 33 H 3.272979 3.866167 7.412156 2.532081 2.078995 34 H 3.201762 2.278628 6.433689 3.348215 2.061011 35 H 4.394182 4.992184 6.928176 2.493345 5.182822 36 H 4.823989 3.995729 5.445675 3.096345 5.134606 37 H 3.898097 4.705825 7.069238 3.826669 5.915917 38 H 5.159396 4.537556 6.335162 0.973319 2.545548 39 H 6.413110 4.488339 4.495939 2.344115 3.920993 40 H 6.937544 2.580948 2.606813 5.831342 4.982274 41 H 8.317335 5.190556 2.588443 4.773349 5.437258 42 H 5.662989 2.947727 5.835410 4.871903 2.129291 43 H 2.453564 6.799104 11.075773 6.086020 6.610888 44 H 7.964194 5.983748 6.602377 4.685626 3.126261 45 H 4.431680 8.693566 12.633898 6.992589 8.051859 46 H 4.896165 7.407449 10.088228 3.904019 6.071447 47 H 6.783164 10.854211 14.494495 8.465406 9.768510 48 H 7.114329 9.875752 12.356788 6.181903 8.235066 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032625 2.254814 0.000000 9 N 7.611743 10.911958 12.996129 0.000000 10 C 3.206492 2.970238 4.412242 10.354800 0.000000 11 C 2.485787 4.469587 5.834672 10.038856 1.555997 12 C 3.569790 2.425880 3.601388 10.417837 1.547634 13 C 4.644315 3.297049 4.152871 11.783495 1.531777 14 C 2.988664 5.398573 6.898105 10.051459 2.545149 15 C 1.294750 4.942934 6.468698 8.866098 2.533102 16 C 5.509381 4.078720 4.235908 12.894642 2.562437 17 C 5.449871 3.632752 4.539829 12.152328 2.550115 18 C 1.380113 6.082299 7.829545 6.863216 4.398399 19 C 6.835774 4.971775 4.698892 14.187459 3.855052 20 C 6.786992 4.601456 4.976282 13.505044 3.841220 21 C 6.082176 2.198692 1.321003 12.465609 3.526716 22 C 2.314747 6.482518 7.927578 7.765672 4.756226 23 C 7.360144 5.165638 5.030533 14.438600 4.321718 24 C 2.458449 6.848671 8.758823 5.388414 5.515474 25 C 6.518718 1.322224 1.354964 12.060190 4.072517 26 C 3.738022 8.048969 9.870822 4.831504 6.806522 27 C 2.836384 6.658939 8.752501 4.834542 5.568429 28 C 4.875070 8.933380 10.844108 3.508624 7.908372 29 C 4.220655 7.700043 9.833858 3.510803 6.867614 30 C 5.067736 8.777260 10.827110 2.596135 7.934681 31 C 6.472092 9.932754 12.007857 1.157675 9.263674 32 H 3.327947 4.937272 5.916304 10.937768 2.141638 33 H 3.006881 2.718380 4.206241 9.438097 2.157383 34 H 3.968800 3.301610 3.915499 11.020889 2.200229 35 H 2.738791 5.326830 7.091054 9.249813 2.805834 36 H 4.026965 5.484570 6.791580 11.007363 2.764862 37 H 3.217803 6.406404 7.851363 10.085423 3.493748 38 H 3.786509 2.055907 4.156772 9.704310 1.936180 39 H 5.210820 3.594016 4.926207 11.438431 2.719753 40 H 7.578245 5.772069 5.174887 15.036633 4.716180 41 H 7.525476 5.220671 5.626712 13.909460 4.717079 42 H 6.379069 3.225955 2.153002 13.021822 3.915753 43 H 3.357013 7.311793 8.652295 7.729780 5.766775 44 H 7.255094 2.101720 2.149503 12.309428 4.911037 45 H 4.091173 8.448579 10.111793 5.636387 7.096132 46 H 2.459725 5.889055 8.046418 5.656262 4.778703 47 H 5.841215 9.893445 11.741524 3.485127 8.892312 48 H 4.856244 7.842345 10.040239 3.488463 7.199236 11 12 13 14 15 11 C 0.000000 12 C 2.543797 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067908 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862187 4.489377 17 C 3.541658 3.664612 1.395375 3.579295 4.885261 18 C 3.669506 4.401309 5.874587 4.267433 2.215917 19 C 4.442844 4.372988 2.449217 4.875414 5.823868 20 C 4.716279 4.820085 2.436296 4.643585 6.140054 21 C 4.798654 2.529242 3.432109 6.006208 5.384730 22 C 3.914215 4.489170 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175270 6.508504 24 C 4.935917 5.541449 7.011363 5.306232 3.583362 25 C 5.598201 3.471735 4.012744 6.513951 6.175297 26 C 6.157346 6.691190 8.309996 6.564053 4.720327 27 C 5.214336 5.781983 7.010289 5.352248 4.120683 28 C 7.350058 7.825199 9.412491 7.635511 5.970012 29 C 6.577114 7.061072 8.283005 6.617981 5.506423 30 C 7.530211 7.986273 9.400743 7.658880 6.298234 31 C 8.913865 9.322487 10.708522 8.970371 7.718613 32 H 1.095456 2.815512 2.635180 2.162194 2.118055 33 H 2.857975 1.092922 3.454300 4.178206 2.633805 34 H 2.720571 1.090066 2.898680 4.204958 3.016096 35 H 2.157289 4.159191 3.523907 1.090369 2.728185 36 H 2.170188 4.240186 2.699533 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724488 38 H 3.225056 2.442234 2.695898 3.756336 3.746035 39 H 3.721826 3.918864 2.131424 3.557607 4.902519 40 H 5.163577 5.044023 3.425809 5.672586 6.474503 41 H 5.596006 5.740926 3.423491 5.335044 6.995178 42 H 4.941347 2.862580 3.749743 6.234450 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458215 4.454669 4.800688 7.240610 7.035141 45 H 6.334889 6.869332 8.579245 6.860122 4.840875 46 H 4.563485 5.166505 6.154546 4.605476 3.714921 47 H 8.289805 8.737364 10.402416 8.606055 6.867345 48 H 7.047265 7.494776 8.532623 6.957108 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624521 6.766023 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104560 2.427061 0.000000 21 C 3.394959 4.195748 6.844043 4.125514 4.816332 22 C 6.639137 7.242884 1.368139 7.993698 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899008 7.743036 1.474997 9.247843 9.114462 25 C 4.527833 4.169405 7.365627 5.127892 4.803171 26 C 9.115119 9.104220 2.508727 10.477590 10.471187 27 C 8.082061 7.508623 2.482249 9.381054 8.882704 28 C 10.308614 10.096287 3.779179 11.663073 11.475354 29 C 9.404232 8.678851 3.761689 10.685209 10.040843 30 C 10.438485 9.906803 4.267105 11.757778 11.281191 31 C 11.791819 11.131911 5.705548 13.095940 12.495375 32 H 2.764047 3.830459 4.316202 3.979252 4.793525 33 H 4.121999 4.472101 3.631389 5.449172 5.724149 34 H 2.942716 4.213792 4.647536 4.232426 5.214410 35 H 4.574234 3.785091 4.058062 5.594641 4.950621 36 H 3.412972 2.945404 5.332016 4.188491 3.798594 37 H 4.592676 4.580768 4.295297 5.549303 5.534434 38 H 3.968443 2.870967 4.904326 5.021766 4.184542 39 H 3.353083 1.083707 6.545736 3.872541 2.150234 40 H 2.153773 3.871438 8.645636 1.082586 3.412065 41 H 3.837988 2.167713 8.870513 3.398951 1.083164 42 H 3.325083 4.699099 7.065785 3.989970 5.210841 43 H 7.553117 8.277424 2.212196 8.898665 9.537212 44 H 5.402687 4.690314 8.109751 5.874957 5.208080 45 H 9.241013 9.497510 2.735847 10.605868 10.838472 46 H 7.309106 6.540166 2.667728 8.563899 7.903983 47 H 11.246889 11.131136 4.656919 12.609915 12.508635 48 H 9.742283 8.761503 4.632127 10.968199 10.089478 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762528 8.816472 0.000000 24 C 7.899873 2.538231 9.763689 0.000000 25 C 2.088677 7.687376 5.226488 8.133924 0.000000 26 C 8.985751 3.027863 11.067655 1.400670 9.300746 27 C 8.054646 3.765410 9.706145 1.400365 7.938764 28 C 10.055082 4.409332 12.168898 2.421337 10.166435 29 C 9.230066 4.947534 10.940315 2.420661 8.932971 30 C 10.165397 5.206672 12.111589 2.792280 9.999276 31 C 11.424129 6.621078 13.388479 4.230740 11.113329 32 H 4.774779 4.233519 4.826070 5.696568 5.926723 33 H 3.249330 3.803006 6.104449 4.653498 3.886819 34 H 2.645641 4.415180 5.193472 5.933299 4.133565 35 H 6.317823 4.859052 5.719929 4.845695 6.504863 36 H 5.992159 5.799845 4.319977 6.366722 6.458003 37 H 6.879275 4.684979 5.937873 5.333965 7.534747 38 H 3.772073 5.613344 5.072850 5.600874 3.255328 39 H 4.693287 7.213738 3.374146 7.351666 4.260201 40 H 4.572971 8.508083 2.162195 9.974889 5.821317 41 H 5.656960 9.384784 2.140186 9.782834 5.324173 42 H 1.081181 6.834411 4.883668 8.236882 3.149607 43 H 7.532333 1.079745 9.785390 2.942394 8.471187 44 H 3.132568 8.540008 5.760976 8.749231 1.080316 45 H 9.138185 2.733515 11.313531 2.160887 9.675660 46 H 7.405565 4.024588 8.792390 2.144887 7.173898 47 H 10.932728 5.075907 13.164981 3.406416 11.105864 48 H 9.555012 5.889509 11.091883 3.405840 9.031017 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808255 6.144740 8.076384 7.523524 8.388891 33 H 5.760587 4.917483 6.853133 6.159318 7.024250 34 H 6.967871 6.392515 8.195972 7.711696 8.523454 35 H 6.165422 4.640027 7.103089 5.822135 6.956031 36 H 7.644264 6.331753 8.697785 7.564950 8.663198 37 H 6.465345 5.532863 7.557257 6.772893 7.691330 38 H 6.941328 5.232787 7.797648 6.318447 7.526733 39 H 8.742539 6.938315 9.626660 8.016560 9.304288 40 H 11.146390 10.215085 12.380341 11.546069 12.563449 41 H 11.163744 9.421685 12.094708 10.501217 11.793716 42 H 9.253036 8.554416 10.402883 9.785278 10.644444 43 H 2.922145 4.302859 4.253106 5.302090 5.281331 44 H 9.922164 8.409872 10.686394 9.294049 10.398815 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392896 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348124 3.339763 0.000000 34 H 9.900900 2.572269 1.783362 0.000000 35 H 8.204476 3.061781 4.242461 4.689394 0.000000 36 H 9.946362 2.508468 4.738247 4.531341 1.778360 37 H 9.003838 2.491295 4.902257 4.834513 1.775070 38 H 8.704727 4.038027 2.551191 3.500765 3.436631 39 H 10.460691 4.280409 4.511956 4.671558 3.440648 40 H 13.928104 4.518467 6.127565 4.698530 6.484026 41 H 12.944105 5.765792 6.580098 6.222927 5.499918 42 H 11.950385 4.682607 3.642111 2.538436 6.704331 43 H 6.624265 5.171128 4.619712 5.177149 5.921571 44 H 11.423871 6.866480 4.775617 5.185165 7.119669 45 H 4.588548 6.831617 5.976395 6.978695 6.622296 46 H 4.604825 5.577376 4.406097 5.887836 3.796956 47 H 2.671638 8.955056 7.753336 9.040026 8.118677 48 H 2.672689 8.057880 6.640634 8.249652 6.050711 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058464 4.609625 2.411440 0.000000 40 H 5.016264 6.225297 5.995520 4.955059 0.000000 41 H 4.446378 6.218223 4.747152 2.505785 4.295408 42 H 6.217089 6.996825 4.581951 5.353526 4.200142 43 H 6.845621 5.663564 6.590808 8.268680 9.346265 44 H 7.142178 8.295273 3.773999 4.624568 6.596609 45 H 7.947773 6.665666 7.467788 9.247817 11.186750 46 H 5.509406 4.938311 4.305950 5.913600 9.449610 47 H 9.680447 8.464385 8.834305 10.687379 13.290148 48 H 7.817167 7.195438 6.406386 7.993921 11.885772 41 42 43 44 45 41 H 0.000000 42 H 6.137047 0.000000 43 H 10.426376 7.483071 0.000000 44 H 5.531103 4.165461 9.326995 0.000000 45 H 11.601969 9.283020 2.275971 10.376389 0.000000 46 H 8.397904 7.972742 4.767850 7.614239 4.292868 47 H 13.148662 11.233839 4.712738 11.635876 2.464323 48 H 10.445782 10.201575 6.321600 9.276747 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185571252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3502 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1470 493. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 -0.000000058 -0.000002983 -0.000001705 2 9 0.000000038 -0.000002317 -0.000000951 3 9 0.000000171 0.000001177 -0.000001132 4 8 -0.000000007 0.000001290 0.000000395 5 7 -0.000000269 -0.000001191 0.000002449 6 7 -0.000000085 -0.000000236 -0.000000955 7 7 -0.000000075 0.000000289 0.000003144 8 7 -0.000000156 -0.000001250 0.000004077 9 7 -0.000000128 0.000002567 0.000001279 10 6 0.000000161 0.000000024 -0.000000093 11 6 0.000000146 -0.000000438 -0.000001671 12 6 -0.000000021 -0.000001340 0.000001082 13 6 0.000000136 0.000000380 -0.000000456 14 6 0.000000199 0.000000964 -0.000002814 15 6 0.000000330 -0.000000974 -0.000001535 16 6 -0.000000098 -0.000000894 -0.000000612 17 6 -0.000000090 0.000001836 -0.000000472 18 6 -0.000000171 -0.000001069 -0.000001117 19 6 -0.000000021 -0.000000605 -0.000001190 20 6 0.000000013 0.000002105 -0.000000424 21 6 -0.000000284 -0.000001784 0.000002868 22 6 0.000000090 -0.000002680 -0.000001072 23 6 0.000000109 0.000000929 -0.000000936 24 6 0.000000130 -0.000000297 -0.000000390 25 6 -0.000000444 0.000000121 0.000004410 26 6 0.000000139 -0.000001077 -0.000000560 27 6 -0.000000018 0.000001322 -0.000000082 28 6 -0.000000118 -0.000000425 -0.000000003 29 6 -0.000000030 0.000002025 0.000000507 30 6 -0.000000056 0.000001197 0.000000415 31 6 0.000000176 0.000002098 0.000000776 32 1 0.000000086 -0.000001336 -0.000002194 33 1 -0.000000080 -0.000001320 0.000001440 34 1 -0.000000116 -0.000002478 0.000000588 35 1 0.000000179 0.000001931 -0.000002288 36 1 0.000000193 0.000001437 -0.000002998 37 1 0.000000248 0.000000677 -0.000003926 38 1 -0.000000107 0.000001523 0.000001557 39 1 0.000000091 0.000002777 0.000000100 40 1 0.000000093 -0.000001557 -0.000001391 41 1 0.000000102 0.000003291 -0.000000339 42 1 -0.000000213 -0.000002980 0.000002339 43 1 0.000000058 -0.000003559 -0.000001124 44 1 -0.000000300 0.000000973 0.000005158 45 1 0.000000024 -0.000002287 -0.000000991 46 1 0.000000018 0.000001865 0.000000127 47 1 0.000000027 -0.000000955 -0.000000180 48 1 -0.000000013 0.000003236 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000055 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= 4.55D-13 DEPred=-4.97D-12 R=-9.14D-02 Trust test=-9.14D-02 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.67249432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52036 0.47964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 0.00000 0.00000 0.00000 0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 0.00000 0.00000 0.00000 0.00000 2.55648 R4 2.52986 -0.00000 -0.00000 -0.00000 -0.00000 2.52986 R5 2.65640 -0.00000 -0.00000 0.00000 -0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.73987 0.00000 0.00000 0.00000 0.00000 2.73987 R9 2.53726 0.00000 0.00000 0.00000 0.00000 2.53726 R10 2.44672 -0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 -0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92460 -0.00000 0.00000 -0.00000 0.00000 2.92461 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 -0.00000 2.89260 R20 2.84782 -0.00000 -0.00000 -0.00000 -0.00000 2.84782 R21 2.07011 0.00000 -0.00000 0.00000 0.00000 2.07011 R22 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R23 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R24 2.63265 0.00000 -0.00000 0.00000 0.00000 2.63265 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06050 0.00000 -0.00000 -0.00000 -0.00000 2.06050 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 0.00000 -0.00000 0.00000 0.00000 2.61477 R30 2.63009 -0.00000 -0.00000 -0.00000 -0.00000 2.63009 R31 2.04791 0.00000 0.00000 0.00000 0.00000 2.04791 R32 2.58541 0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 R36 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R37 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04042 0.00000 -0.00000 0.00000 0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 -0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R47 2.64517 0.00000 -0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R49 2.64342 0.00000 0.00000 0.00000 0.00000 2.64342 R50 2.04894 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1.85793 A18 1.91948 -0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 0.00000 -0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 0.00000 0.00000 1.88330 A21 1.92861 -0.00000 0.00000 -0.00000 0.00000 1.92861 A22 1.90035 0.00000 -0.00000 0.00000 -0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 0.00000 1.95274 A26 1.91216 -0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 0.00000 0.00000 0.00000 2.13407 A28 2.11403 0.00000 -0.00000 -0.00000 -0.00000 2.11403 A29 2.03508 -0.00000 -0.00000 -0.00000 -0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A32 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 0.00000 1.90447 A34 1.89975 0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 0.00000 -0.00000 0.00000 -0.00000 1.89678 A36 1.98867 0.00000 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1.92664 A55 2.13894 0.00000 -0.00000 0.00000 -0.00000 2.13894 A56 2.21759 -0.00000 0.00000 0.00000 0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A59 2.25010 0.00000 -0.00000 0.00000 -0.00000 2.25010 A60 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 0.00000 2.13274 A63 2.11980 0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.08030 0.00000 0.00000 0.00000 0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 0.00000 0.00000 0.00000 2.15610 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 -0.00000 -0.00000 -0.00000 -0.00000 2.09869 A71 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 0.00000 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0.00000 0.00000 -2.94351 D43 1.25912 0.00000 0.00000 0.00000 0.00000 1.25912 D44 -0.85066 -0.00000 0.00000 0.00000 0.00000 -0.85066 D45 -0.83203 0.00000 0.00000 0.00000 0.00000 -0.83203 D46 -2.91259 0.00000 0.00000 0.00000 0.00000 -2.91259 D47 1.26082 -0.00000 0.00000 0.00000 0.00000 1.26082 D48 -3.03556 0.00000 0.00000 0.00000 0.00000 -3.03556 D49 0.10956 0.00000 0.00000 0.00000 0.00000 0.10956 D50 1.19038 0.00000 0.00000 0.00000 0.00000 1.19038 D51 -1.94769 0.00000 0.00000 0.00000 0.00000 -1.94768 D52 -0.92829 -0.00000 0.00000 0.00000 0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 0.00000 0.00000 2.21683 D54 1.10989 0.00000 -0.00000 -0.00000 -0.00000 1.10989 D55 -0.99033 0.00000 -0.00000 -0.00000 -0.00000 -0.99033 D56 -3.08490 0.00000 -0.00000 -0.00000 -0.00000 -3.08490 D57 -1.05466 -0.00000 -0.00000 0.00000 -0.00000 -1.05466 D58 3.12830 -0.00000 -0.00000 0.00000 -0.00000 3.12830 D59 1.03373 -0.00000 -0.00000 0.00000 -0.00000 1.03373 D60 -3.12371 -0.00000 -0.00000 -0.00000 -0.00000 -3.12371 D61 1.05926 -0.00000 -0.00000 -0.00000 -0.00000 1.05926 D62 -1.03531 -0.00000 -0.00000 -0.00000 -0.00000 -1.03531 D63 1.86272 0.00000 -0.00000 0.00000 0.00000 1.86272 D64 -1.27692 0.00000 -0.00000 0.00000 0.00000 -1.27692 D65 -2.26088 0.00000 -0.00000 0.00000 -0.00000 -2.26088 D66 0.88266 -0.00000 -0.00000 0.00000 -0.00000 0.88266 D67 -0.17237 0.00000 -0.00000 0.00000 0.00000 -0.17237 D68 2.97118 -0.00000 -0.00000 0.00000 0.00000 2.97118 D69 0.00876 0.00000 0.00000 -0.00000 0.00000 0.00876 D70 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D71 -3.13621 0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D73 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D74 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D75 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D76 -3.13202 0.00000 0.00000 0.00000 0.00000 -3.13202 D77 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D78 -0.00281 -0.00000 -0.00000 0.00000 0.00000 -0.00281 D79 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 0.00000 -3.13642 D81 0.00175 0.00000 -0.00000 0.00000 0.00000 0.00175 D82 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D83 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D84 -0.00809 -0.00000 -0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 -0.00000 0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 0.00000 0.00000 -3.12532 D87 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D88 0.00685 0.00000 0.00000 -0.00000 0.00000 0.00685 D89 -2.95271 0.00000 0.00000 0.00000 0.00000 -2.95271 D90 0.18924 0.00000 0.00000 0.00000 0.00000 0.18924 D91 0.19865 0.00000 0.00000 0.00000 0.00000 0.19866 D92 -2.94258 0.00000 0.00000 0.00000 0.00000 -2.94258 D93 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D94 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D95 -0.00314 -0.00000 -0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 -0.00000 -0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13239 -0.00000 0.00000 0.00000 0.00000 -3.13239 D102 0.02369 0.00000 0.00000 0.00000 0.00000 0.02369 D103 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D104 -3.11826 0.00000 0.00000 0.00000 0.00000 -3.11826 D105 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D106 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D107 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D108 3.13653 0.00000 -0.00000 -0.00000 -0.00000 3.13653 D109 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 D111 3.12279 -0.00000 -0.00000 -0.00000 -0.00000 3.12279 D112 -0.01179 -0.00000 -0.00000 -0.00000 -0.00000 -0.01179 D113 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D116 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D117 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 0.00000 -3.13972 D119 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D120 -0.00508 -0.00000 -0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 -0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00172 -0.00000 -0.00000 0.00000 -0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.093662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571542 2.611226 2 9 0 -3.549529 -0.897126 1.751077 3 9 0 -6.947283 -0.978541 -1.464791 4 8 0 -0.786407 0.288448 -1.238354 5 7 0 -2.180537 2.002262 0.773489 6 7 0 1.563260 -1.046929 0.241371 7 7 0 -1.974253 2.736720 -0.338697 8 7 0 -3.798903 3.473439 0.762251 9 7 0 8.678235 0.816093 -1.719472 10 6 0 -1.504054 -0.188466 -0.127701 11 6 0 -0.870758 -1.550147 0.279591 12 6 0 -1.369843 0.828212 1.031405 13 6 0 -2.977505 -0.400396 -0.488769 14 6 0 -0.778381 -2.495455 -0.920783 15 6 0 0.492175 -1.365257 0.895451 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426567 -0.254424 -1.801822 18 6 0 2.659917 -0.941213 1.072563 19 6 0 -5.271455 -0.949386 0.170828 20 6 0 -4.760796 -0.446795 -2.148063 21 6 0 -3.278504 2.444665 1.407121 22 6 0 2.403266 -1.186788 2.393785 23 6 0 -5.659411 -0.790790 -1.151158 24 6 0 3.963375 -0.574834 0.487431 25 6 0 -2.968152 3.607880 -0.299684 26 6 0 5.148929 -0.668192 1.227446 27 6 0 4.018639 -0.123083 -0.836914 28 6 0 6.363554 -0.309387 0.665059 29 6 0 5.229487 0.236659 -1.409420 30 6 0 6.405829 0.145849 -0.657936 31 6 0 7.664680 0.517203 -1.246629 32 1 0 -1.528604 -1.982803 1.041215 33 1 0 -0.322154 1.130806 1.103939 34 1 0 -1.694232 0.405388 1.982318 35 1 0 -0.109017 -2.071953 -1.670118 36 1 0 -1.764316 -2.646629 -1.366312 37 1 0 -0.385583 -3.463911 -0.603891 38 1 0 -1.010272 1.228982 -1.350736 39 1 0 -2.700450 0.008095 -2.562255 40 1 0 -5.980415 -1.215616 0.944448 41 1 0 -5.107662 -0.334455 -3.168019 42 1 0 -3.645470 1.993832 2.318733 43 1 0 3.080929 -1.154913 3.233788 44 1 0 -3.090164 4.364755 -1.060825 45 1 0 5.128730 -1.036501 2.247614 46 1 0 3.098637 -0.057479 -1.406008 47 1 0 7.280462 -0.384563 1.238697 48 1 0 5.271316 0.588794 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430975 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541206 4.239944 6.293880 0.000000 5 N 4.970443 3.352054 6.051194 2.988021 0.000000 6 N 2.561595 5.333129 8.680150 3.081193 4.857647 7 N 5.886840 4.478112 6.308905 2.866077 1.348681 8 N 7.036563 4.487962 5.890003 4.818891 2.187143 9 N 9.348776 12.825679 15.730301 9.491540 11.204231 10 C 3.804037 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567237 2.871541 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168063 6.375918 2.801969 5.006602 15 C 1.746458 4.157717 7.814462 2.987078 4.300982 16 C 5.213302 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246563 9.936692 4.327765 5.673049 19 C 6.521852 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810722 3.370360 5.781536 4.225914 1.342661 22 C 1.716613 5.994392 10.117546 5.053985 5.814348 23 C 7.468294 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625248 11.091285 5.126794 6.668651 25 C 7.005978 4.983844 6.182735 4.081635 2.085677 26 C 4.704224 8.717211 12.396080 6.497964 7.813992 27 C 4.970670 8.035795 11.017145 4.839316 6.748353 28 C 6.078994 9.989699 13.496755 7.423095 8.851947 29 C 6.288889 9.399220 12.237381 6.018549 7.924071 30 C 6.759237 10.295644 13.424636 7.217027 8.900614 31 C 8.193566 11.693804 14.689939 8.454186 10.159457 32 H 2.793055 2.401402 6.053981 3.302404 4.046904 33 H 3.272979 3.866167 7.412156 2.532080 2.078995 34 H 3.201762 2.278627 6.433690 3.348215 2.061011 35 H 4.394182 4.992185 6.928173 2.493345 5.182822 36 H 4.823989 3.995730 5.445673 3.096346 5.134606 37 H 3.898098 4.705827 7.069237 3.826669 5.915917 38 H 5.159396 4.537555 6.335161 0.973319 2.545549 39 H 6.413109 4.488340 4.495939 2.344115 3.920995 40 H 6.937547 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437259 42 H 5.662989 2.947724 5.835411 4.871903 2.129291 43 H 2.453564 6.799107 11.075774 6.086019 6.610888 44 H 7.964193 5.983746 6.602377 4.685626 3.126261 45 H 4.431680 8.693569 12.633898 6.992589 8.051863 46 H 4.896164 7.407449 10.088226 3.904016 6.071443 47 H 6.783164 10.854214 14.494495 8.465406 9.768513 48 H 7.114329 9.875753 12.356785 6.181900 8.235063 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032626 2.254814 0.000000 9 N 7.611743 10.911959 12.996130 0.000000 10 C 3.206492 2.970238 4.412243 10.354800 0.000000 11 C 2.485786 4.469587 5.834672 10.038856 1.555997 12 C 3.569790 2.425880 3.601388 10.417838 1.547634 13 C 4.644314 3.297049 4.152871 11.783494 1.531777 14 C 2.988663 5.398573 6.898105 10.051459 2.545149 15 C 1.294749 4.942934 6.468699 8.866098 2.533102 16 C 5.509381 4.078719 4.235906 12.894642 2.562437 17 C 5.449869 3.632753 4.539831 12.152326 2.550115 18 C 1.380113 6.082300 7.829546 6.863216 4.398399 19 C 6.835775 4.971774 4.698890 14.187459 3.855052 20 C 6.786991 4.601457 4.976284 13.505041 3.841220 21 C 6.082177 2.198692 1.321003 12.465610 3.526716 22 C 2.314747 6.482518 7.927579 7.765672 4.756226 23 C 7.360143 5.165637 5.030534 14.438599 4.321718 24 C 2.458449 6.848672 8.758824 5.388414 5.515474 25 C 6.518718 1.322224 1.354964 12.060191 4.072518 26 C 3.738022 8.048972 9.870825 4.831504 6.806522 27 C 2.836384 6.658937 8.752499 4.834542 5.568428 28 C 4.875070 8.933382 10.844111 3.508624 7.908372 29 C 4.220655 7.700041 9.833856 3.510803 6.867613 30 C 5.067736 8.777260 10.827111 2.596135 7.934681 31 C 6.472092 9.932755 12.007857 1.157675 9.263673 32 H 3.327947 4.937272 5.916303 10.937769 2.141638 33 H 3.006882 2.718380 4.206241 9.438098 2.157383 34 H 3.968800 3.301610 3.915499 11.020889 2.200229 35 H 2.738791 5.326831 7.091054 9.249813 2.805834 36 H 4.026965 5.484571 6.791580 11.007363 2.764862 37 H 3.217803 6.406404 7.851363 10.085423 3.493748 38 H 3.786508 2.055908 4.156773 9.704309 1.936180 39 H 5.210818 3.594019 4.926210 11.438428 2.719753 40 H 7.578245 5.772067 5.174884 15.036633 4.716180 41 H 7.525474 5.220673 5.626715 13.909457 4.717079 42 H 6.379070 3.225955 2.153002 13.021823 3.915753 43 H 3.357013 7.311793 8.652295 7.729779 5.766775 44 H 7.255095 2.101720 2.149503 12.309428 4.911037 45 H 4.091173 8.448583 10.111799 5.636387 7.096133 46 H 2.459726 5.889050 8.046413 5.656263 4.778701 47 H 5.841214 9.893448 11.741529 3.485127 8.892312 48 H 4.856244 7.842342 10.040235 3.488463 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862187 4.489378 17 C 3.541657 3.664613 1.395375 3.579293 4.885260 18 C 3.669506 4.401309 5.874586 4.267433 2.215917 19 C 4.442845 4.372988 2.449217 4.875413 5.823869 20 C 4.716279 4.820086 2.436296 4.643583 6.140053 21 C 4.798654 2.529242 3.432109 6.006208 5.384731 22 C 3.914215 4.489171 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175269 6.508504 24 C 4.935917 5.541450 7.011363 5.306232 3.583362 25 C 5.598202 3.471735 4.012744 6.513951 6.175298 26 C 6.157346 6.691192 8.309996 6.564052 4.720326 27 C 5.214336 5.781982 7.010287 5.352250 4.120684 28 C 7.350058 7.825201 9.412491 7.635510 5.970012 29 C 6.577114 7.061071 8.283004 6.617982 5.506423 30 C 7.530211 7.986274 9.400742 7.658880 6.298234 31 C 8.913865 9.322487 10.708521 8.970371 7.718613 32 H 1.095456 2.815511 2.635181 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178206 2.633805 34 H 2.720571 1.090066 2.898681 4.204958 3.016097 35 H 2.157289 4.159191 3.523905 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724487 38 H 3.225056 2.442234 2.695897 3.756337 3.746035 39 H 3.721825 3.918865 2.131424 3.557604 4.902518 40 H 5.163578 5.044023 3.425809 5.672587 6.474505 41 H 5.596005 5.740927 3.423491 5.335042 6.995177 42 H 4.941347 2.862580 3.749743 6.234450 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458216 4.454669 4.800688 7.240611 7.035141 45 H 6.334888 6.869335 8.579246 6.860119 4.840875 46 H 4.563485 5.166502 6.154544 4.605479 3.714921 47 H 8.289805 8.737366 10.402416 8.606054 6.867345 48 H 7.047266 7.494774 8.532621 6.957110 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766022 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394957 4.195750 6.844043 4.125513 4.816334 22 C 6.639139 7.242884 1.368139 7.993699 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743035 1.474997 9.247843 9.114461 25 C 4.527832 4.169407 7.365627 5.127890 4.803173 26 C 9.115121 9.104219 2.508727 10.477591 10.471186 27 C 8.082060 7.508621 2.482249 9.381053 8.882701 28 C 10.308615 10.096286 3.779179 11.663074 11.475352 29 C 9.404231 8.678849 3.761689 10.685208 10.040840 30 C 10.438485 9.906801 4.267105 11.757778 11.281189 31 C 11.791819 11.131909 5.705548 13.095940 12.495373 32 H 2.764048 3.830459 4.316202 3.979253 4.793525 33 H 4.121999 4.472101 3.631390 5.449172 5.724150 34 H 2.942717 4.213793 4.647537 4.232426 5.214411 35 H 4.574234 3.785088 4.058062 5.594640 4.950618 36 H 3.412972 2.945402 5.332016 4.188491 3.798592 37 H 4.592676 4.580767 4.295297 5.549303 5.534432 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645638 1.082586 3.412065 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325082 4.699101 7.065786 3.989969 5.210843 43 H 7.553118 8.277424 2.212197 8.898667 9.537212 44 H 5.402686 4.690316 8.109751 5.874956 5.208082 45 H 9.241015 9.497509 2.735847 10.605869 10.838471 46 H 7.309105 6.540163 2.667728 8.563897 7.903980 47 H 11.246890 11.131134 4.656919 12.609916 12.508634 48 H 9.742283 8.761500 4.632127 10.968198 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762529 8.816472 0.000000 24 C 7.899874 2.538231 9.763689 0.000000 25 C 2.088677 7.687376 5.226488 8.133924 0.000000 26 C 8.985754 3.027863 11.067655 1.400670 9.300748 27 C 8.054645 3.765410 9.706143 1.400365 7.938762 28 C 10.055085 4.409332 12.168898 2.421337 10.166438 29 C 9.230065 4.947534 10.940313 2.420661 8.932969 30 C 10.165397 5.206672 12.111588 2.792280 9.999276 31 C 11.424130 6.621078 13.388478 4.230740 11.113330 32 H 4.774778 4.233519 4.826070 5.696568 5.926723 33 H 3.249330 3.803006 6.104450 4.653499 3.886819 34 H 2.645641 4.415180 5.193472 5.933300 4.133565 35 H 6.317823 4.859052 5.719927 4.845695 6.504863 36 H 5.992159 5.799845 4.319976 6.366722 6.458003 37 H 6.879275 4.684979 5.937872 5.333965 7.534748 38 H 3.772073 5.613343 5.072849 5.600873 3.255328 39 H 4.693289 7.213737 3.374146 7.351664 4.260205 40 H 4.572969 8.508085 2.162195 9.974890 5.821315 41 H 5.656963 9.384783 2.140186 9.782832 5.324176 42 H 1.081181 6.834411 4.883669 8.236883 3.149607 43 H 7.532334 1.079745 9.785391 2.942394 8.471187 44 H 3.132568 8.540008 5.760976 8.749232 1.080316 45 H 9.138190 2.733515 11.313531 2.160887 9.675665 46 H 7.405561 4.024587 8.792388 2.144887 7.173892 47 H 10.932733 5.075907 13.164981 3.406416 11.105868 48 H 9.555009 5.889509 11.091881 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808255 6.144740 8.076384 7.523525 8.388892 33 H 5.760590 4.917481 6.853135 6.159317 7.024250 34 H 6.967873 6.392515 8.195974 7.711695 8.523455 35 H 6.165421 4.640029 7.103088 5.822137 6.956032 36 H 7.644263 6.331755 8.697784 7.564952 8.663198 37 H 6.465343 5.532866 7.557255 6.772895 7.691330 38 H 6.941329 5.232785 7.797648 6.318445 7.526732 39 H 8.742537 6.938312 9.626657 8.016557 9.304285 40 H 11.146392 10.215085 12.380343 11.546069 12.563449 41 H 11.163742 9.421682 12.094706 10.501214 11.793713 42 H 9.253039 8.554414 10.402886 9.785277 10.644445 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922167 8.409869 10.686396 9.294046 10.398816 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348125 3.339763 0.000000 34 H 9.900901 2.572268 1.783362 0.000000 35 H 8.204477 3.061781 4.242462 4.689394 0.000000 36 H 9.946362 2.508468 4.738247 4.531340 1.778360 37 H 9.003839 2.491295 4.902257 4.834512 1.775070 38 H 8.704726 4.038027 2.551191 3.500766 3.436631 39 H 10.460688 4.280409 4.511957 4.671559 3.440645 40 H 13.928104 4.518469 6.127565 4.698531 6.484025 41 H 12.944102 5.765792 6.580098 6.222928 5.499914 42 H 11.950386 4.682606 3.642111 2.538436 6.704330 43 H 6.624265 5.171129 4.619712 5.177150 5.921572 44 H 11.423871 6.866479 4.775616 5.185165 7.119669 45 H 4.588548 6.831616 5.976399 6.978698 6.622294 46 H 4.604825 5.577377 4.406093 5.887834 3.796960 47 H 2.671638 8.955055 7.753339 9.040029 8.118675 48 H 2.672689 8.057881 6.640632 8.249651 6.050714 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058462 4.609623 2.411440 0.000000 40 H 5.016264 6.225297 5.995519 4.955059 0.000000 41 H 4.446376 6.218221 4.747152 2.505785 4.295408 42 H 6.217088 6.996824 4.581951 5.353528 4.200141 43 H 6.845622 5.663564 6.590807 8.268679 9.346267 44 H 7.142178 8.295273 3.774000 4.624571 6.596607 45 H 7.947770 6.665662 7.467789 9.247815 11.186752 46 H 5.509409 4.938315 4.305945 5.913596 9.449609 47 H 9.680445 8.464382 8.834306 10.687377 13.290150 48 H 7.817169 7.195442 6.406383 7.993917 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137049 0.000000 43 H 10.426375 7.483072 0.000000 44 H 5.531106 4.165461 9.326995 0.000000 45 H 11.601968 9.283025 2.275972 10.376394 0.000000 46 H 8.397900 7.972738 4.767849 7.614234 4.292868 47 H 13.148660 11.233843 4.712739 11.635880 2.464323 48 H 10.445779 10.201573 6.321599 9.276742 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185332535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3361 1625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2578 215. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 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 0.000000002 -0.000002996 -0.000001763 2 9 0.000000023 -0.000002332 -0.000001019 3 9 0.000000038 0.000001168 -0.000001160 4 8 -0.000000025 0.000001372 0.000000400 5 7 -0.000000259 -0.000001184 0.000002338 6 7 0.000000098 -0.000000144 -0.000001015 7 7 -0.000000178 0.000000158 0.000003330 8 7 -0.000000271 -0.000001077 0.000004047 9 7 -0.000000040 0.000002615 0.000001243 10 6 -0.000000005 0.000000005 -0.000000043 11 6 0.000000066 -0.000000386 -0.000001698 12 6 -0.000000033 -0.000001280 0.000001092 13 6 -0.000000048 0.000000312 -0.000000486 14 6 0.000000164 0.000000952 -0.000002810 15 6 0.000000089 -0.000001079 -0.000001390 16 6 0.000000094 -0.000000824 -0.000000809 17 6 0.000000091 0.000001823 -0.000000207 18 6 0.000000000 -0.000001061 -0.000000907 19 6 0.000000055 -0.000000616 -0.000001092 20 6 0.000000062 0.000002144 -0.000000505 21 6 -0.000000035 -0.000001931 0.000002864 22 6 0.000000095 -0.000002676 -0.000001211 23 6 0.000000117 0.000000917 -0.000000870 24 6 0.000000016 -0.000000296 -0.000000469 25 6 -0.000000360 0.000000112 0.000004352 26 6 0.000000115 -0.000001029 -0.000000563 27 6 0.000000036 0.000001259 -0.000000046 28 6 -0.000000059 -0.000000297 -0.000000171 29 6 0.000000106 0.000001960 0.000000589 30 6 0.000000074 0.000001245 0.000000350 31 6 -0.000000209 0.000001962 0.000000949 32 1 0.000000133 -0.000001326 -0.000002216 33 1 -0.000000122 -0.000001326 0.000001450 34 1 -0.000000088 -0.000002452 0.000000542 35 1 0.000000192 0.000001930 -0.000002303 36 1 0.000000232 0.000001441 -0.000002984 37 1 0.000000260 0.000000653 -0.000003928 38 1 -0.000000068 0.000001486 0.000001538 39 1 0.000000048 0.000002775 0.000000101 40 1 0.000000068 -0.000001567 -0.000001387 41 1 0.000000070 0.000003303 -0.000000384 42 1 -0.000000242 -0.000002972 0.000002374 43 1 0.000000020 -0.000003566 -0.000001181 44 1 -0.000000320 0.000000994 0.000005152 45 1 0.000000019 -0.000002262 -0.000000954 46 1 0.000000034 0.000001830 0.000000113 47 1 -0.000000026 -0.000000923 -0.000000164 48 1 -0.000000031 0.000003188 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001475 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 0.000000034 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -5.00D-11 DEPred=-3.09D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00148 0.00311 0.00457 0.00650 0.00739 Eigenvalues --- 0.00997 0.01079 0.01296 0.01518 0.01587 Eigenvalues --- 0.01759 0.01846 0.01945 0.02094 0.02133 Eigenvalues --- 0.02150 0.02158 0.02189 0.02189 0.02201 Eigenvalues --- 0.02206 0.02214 0.02238 0.02245 0.02259 Eigenvalues --- 0.02273 0.02281 0.02303 0.02332 0.02487 Eigenvalues --- 0.02514 0.02798 0.03040 0.03978 0.04277 Eigenvalues --- 0.04807 0.04914 0.05217 0.05525 0.05651 Eigenvalues --- 0.05724 0.05929 0.06140 0.06655 0.07390 Eigenvalues --- 0.07725 0.08202 0.08394 0.09297 0.12746 Eigenvalues --- 0.14678 0.15621 0.15940 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16065 0.16108 0.16208 0.16581 0.17459 Eigenvalues --- 0.17803 0.20242 0.21238 0.22037 0.22329 Eigenvalues --- 0.22673 0.23155 0.23464 0.24069 0.24169 Eigenvalues --- 0.24546 0.24887 0.24945 0.25037 0.25251 Eigenvalues --- 0.25796 0.25906 0.26077 0.26990 0.27909 Eigenvalues --- 0.28594 0.29095 0.29397 0.30463 0.31642 Eigenvalues --- 0.32801 0.33441 0.34026 0.34435 0.34504 Eigenvalues --- 0.34576 0.34579 0.34729 0.35023 0.35290 Eigenvalues --- 0.35474 0.35488 0.35548 0.35597 0.35625 Eigenvalues --- 0.35705 0.35905 0.36043 0.36215 0.36374 Eigenvalues --- 0.37687 0.40213 0.41041 0.42334 0.42669 Eigenvalues --- 0.43066 0.44115 0.44902 0.45956 0.46669 Eigenvalues --- 0.46818 0.46859 0.47495 0.47561 0.47826 Eigenvalues --- 0.48166 0.49749 0.50298 0.51530 0.52847 Eigenvalues --- 0.53172 0.53885 0.56532 0.57650 0.62696 Eigenvalues --- 0.64777 0.71356 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.17409837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51925 0.48075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 -0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 -0.00000 0.00000 0.00000 3.24393 R3 2.55648 -0.00000 -0.00000 0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 -0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 -0.00000 0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 -0.00000 0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 -0.00000 -0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 -0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 -0.00000 0.00000 -0.00000 -0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 -0.00000 0.00000 -0.00000 2.92461 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 -0.00000 0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 -0.00000 0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 -0.00000 0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 -0.00000 0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61477 -0.00000 -0.00000 0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 -0.00000 0.00000 2.63009 R31 2.04791 -0.00000 -0.00000 0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 -0.00000 0.00000 0.00000 2.58541 R33 2.78734 0.00000 -0.00000 0.00000 0.00000 2.78734 R34 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R35 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 -0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04314 R39 2.04042 -0.00000 -0.00000 0.00000 -0.00000 2.04042 R40 2.64688 0.00000 -0.00000 0.00000 0.00000 2.64688 R41 2.64631 0.00000 -0.00000 0.00000 0.00000 2.64631 R42 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R47 2.64517 -0.00000 -0.00000 -0.00000 -0.00000 2.64517 R48 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R49 2.64342 -0.00000 -0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 -0.00000 0.00000 -0.00000 -0.00000 2.04894 R51 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 -0.00000 0.00000 1.87722 A3 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 -0.00000 -0.00000 -0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 -0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 -0.00000 0.00000 1.79209 A8 1.79090 -0.00000 -0.00000 0.00000 -0.00000 1.79090 A9 1.87123 0.00000 -0.00000 0.00000 0.00000 1.87123 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 0.00000 0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A15 1.93878 0.00000 0.00000 -0.00000 -0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 -0.00000 0.00000 -0.00000 -0.00000 1.85793 A18 1.91948 0.00000 -0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 -0.00000 0.00000 -0.00000 1.91511 A20 1.88330 0.00000 -0.00000 0.00000 -0.00000 1.88330 A21 1.92861 0.00000 -0.00000 -0.00000 -0.00000 1.92861 A22 1.90035 -0.00000 0.00000 -0.00000 -0.00000 1.90035 A23 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 -0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 -0.00000 0.00000 0.00000 1.91216 A27 2.13407 -0.00000 -0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 -0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 -0.00000 0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 -0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 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0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 -0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92178 A58 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A59 2.25010 -0.00000 0.00000 0.00000 0.00000 2.25010 A60 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A61 2.08310 0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13274 0.00000 -0.00000 0.00000 0.00000 2.13274 A63 2.11980 -0.00000 -0.00000 0.00000 0.00000 2.11980 A64 2.08308 0.00000 0.00000 -0.00000 0.00000 2.08308 A65 2.08030 -0.00000 -0.00000 0.00000 -0.00000 2.08030 A66 2.00272 0.00000 -0.00000 0.00000 0.00000 2.00272 A67 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A68 2.15610 -0.00000 -0.00000 0.00000 -0.00000 2.15610 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09869 0.00000 0.00000 -0.00000 0.00000 2.09869 A71 2.07817 0.00000 -0.00000 0.00000 -0.00000 2.07817 A72 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A73 2.07444 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1.05926 0.00000 0.00000 -0.00000 0.00000 1.05926 D62 -1.03531 -0.00000 0.00000 -0.00000 0.00000 -1.03531 D63 1.86272 -0.00000 -0.00000 0.00000 0.00000 1.86272 D64 -1.27692 -0.00000 -0.00000 0.00000 0.00000 -1.27692 D65 -2.26088 -0.00000 0.00000 0.00000 0.00000 -2.26088 D66 0.88266 0.00000 0.00000 0.00000 0.00000 0.88266 D67 -0.17237 -0.00000 -0.00000 0.00000 0.00000 -0.17236 D68 2.97118 0.00000 -0.00000 0.00000 0.00000 2.97118 D69 0.00876 -0.00000 -0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 0.00000 0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 -0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D78 -0.00281 0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 -0.00000 0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D84 -0.00809 0.00000 -0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 -0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 -0.00000 0.00000 -0.00000 -3.12532 D87 3.13819 -0.00000 0.00000 -0.00000 0.00000 3.13819 D88 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D89 -2.95271 -0.00000 -0.00000 0.00000 -0.00000 -2.95271 D90 0.18924 -0.00000 -0.00000 0.00000 -0.00000 0.18924 D91 0.19866 -0.00000 -0.00000 0.00000 -0.00000 0.19865 D92 -2.94258 -0.00000 -0.00000 0.00000 -0.00000 -2.94258 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D96 3.13854 0.00000 -0.00000 -0.00000 -0.00000 3.13854 D97 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D98 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13239 D102 0.02369 -0.00000 -0.00000 0.00000 -0.00000 0.02369 D103 0.00884 0.00000 -0.00000 0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 -0.00000 0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 -0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00728 D108 3.13653 -0.00000 0.00000 -0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 -0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 -0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 -0.00000 0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D116 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D118 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D120 -0.00508 0.00000 0.00000 -0.00000 -0.00000 -0.00508 D121 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.050725D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7465 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7166 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3387 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4057 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3427 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2947 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3801 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.321 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,11) 1.556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5476 -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) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0955 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0929 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3931 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3954 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3681 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3855 -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) 1.0797 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4007 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4004 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0848 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0842 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3988 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0843 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4385 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3526 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5566 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1421 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5611 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.7999 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8346 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6793 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6112 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2133 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9416 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5963 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0931 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.398 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5393 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0841 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5738 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4516 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9782 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7278 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9051 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5014 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8818 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6307 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3437 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.8838 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5585 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.2734 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.125 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6014 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6401 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5371 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9874 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.1179 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8476 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6774 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9422 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1761 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8816 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.869 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3545 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7749 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8808 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0349 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0821 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7587 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8364 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4027 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0511 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.2054 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7434 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4945 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7972 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7083 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3881 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5523 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0588 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.11 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9661 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9213 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4501 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3528 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.197 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.4556 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3517 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1926 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7477 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.716 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5356 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6784 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2463 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0702 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.5665 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8569 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5765 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6206 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5704 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8078 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7102 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5332 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7566 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2299 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8147 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9551 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9507 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9835 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.37 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.5296 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3852 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0816 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.1283 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.013 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.671 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5506 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8693 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.562 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.3191 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0008 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4494 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.6696 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.9878 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2121 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.093 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9682 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.337 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2412 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.6541 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0696 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5735 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2734 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4105 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9636 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3587 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4222 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9005 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1118 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.9954 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.5224 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.4828 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3756 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1066 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.8571 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0358 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.5535 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0467 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1606 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0418 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6506 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1421 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7391 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.672 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8793 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2395 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.9245 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.2774 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.204 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.5941 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.1868 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 127.0151 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.592 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.7419 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.7519 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4276 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.2386 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2285 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9752 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.691 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.319 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7262 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.162 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.5391 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5727 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8758 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.236 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5019 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9618 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6914 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1551 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8196 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3575 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0105 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4515 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7202 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1609 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1774 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7037 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.1003 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9145 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5515 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4633 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3447 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0676 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8048 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3924 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.1776 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.8429 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.3821 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.5974 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9397 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0556 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1799 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8248 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9275 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0772 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.058 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9372 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.473 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3574 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5066 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.663 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5631 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3101 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4169 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7099 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2565 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8548 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9228 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6756 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0795 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9506 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0298 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0878 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8925 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5137 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2911 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1758 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9803 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9027 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571542 2.611226 2 9 0 -3.549529 -0.897126 1.751077 3 9 0 -6.947283 -0.978541 -1.464791 4 8 0 -0.786407 0.288448 -1.238354 5 7 0 -2.180537 2.002262 0.773489 6 7 0 1.563260 -1.046929 0.241371 7 7 0 -1.974253 2.736720 -0.338697 8 7 0 -3.798903 3.473439 0.762251 9 7 0 8.678235 0.816093 -1.719472 10 6 0 -1.504054 -0.188466 -0.127701 11 6 0 -0.870758 -1.550147 0.279591 12 6 0 -1.369843 0.828212 1.031405 13 6 0 -2.977505 -0.400396 -0.488769 14 6 0 -0.778381 -2.495455 -0.920783 15 6 0 0.492175 -1.365257 0.895451 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426567 -0.254424 -1.801822 18 6 0 2.659917 -0.941213 1.072563 19 6 0 -5.271455 -0.949386 0.170828 20 6 0 -4.760796 -0.446795 -2.148063 21 6 0 -3.278504 2.444665 1.407121 22 6 0 2.403266 -1.186788 2.393785 23 6 0 -5.659411 -0.790790 -1.151158 24 6 0 3.963375 -0.574834 0.487431 25 6 0 -2.968152 3.607880 -0.299684 26 6 0 5.148929 -0.668192 1.227446 27 6 0 4.018639 -0.123083 -0.836914 28 6 0 6.363554 -0.309387 0.665059 29 6 0 5.229487 0.236659 -1.409420 30 6 0 6.405829 0.145849 -0.657936 31 6 0 7.664680 0.517203 -1.246629 32 1 0 -1.528604 -1.982803 1.041215 33 1 0 -0.322154 1.130806 1.103939 34 1 0 -1.694232 0.405388 1.982318 35 1 0 -0.109017 -2.071953 -1.670118 36 1 0 -1.764316 -2.646629 -1.366312 37 1 0 -0.385583 -3.463911 -0.603891 38 1 0 -1.010272 1.228982 -1.350736 39 1 0 -2.700450 0.008095 -2.562255 40 1 0 -5.980415 -1.215616 0.944448 41 1 0 -5.107662 -0.334455 -3.168019 42 1 0 -3.645470 1.993832 2.318733 43 1 0 3.080929 -1.154913 3.233788 44 1 0 -3.090164 4.364755 -1.060825 45 1 0 5.128730 -1.036501 2.247614 46 1 0 3.098637 -0.057479 -1.406008 47 1 0 7.280462 -0.384563 1.238697 48 1 0 5.271316 0.588794 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430975 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541206 4.239944 6.293880 0.000000 5 N 4.970443 3.352054 6.051194 2.988021 0.000000 6 N 2.561595 5.333129 8.680150 3.081193 4.857647 7 N 5.886840 4.478112 6.308905 2.866077 1.348681 8 N 7.036563 4.487962 5.890003 4.818891 2.187143 9 N 9.348776 12.825679 15.730301 9.491540 11.204231 10 C 3.804037 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567237 2.871541 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168063 6.375918 2.801969 5.006602 15 C 1.746458 4.157717 7.814462 2.987078 4.300982 16 C 5.213302 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246563 9.936692 4.327765 5.673049 19 C 6.521852 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810722 3.370360 5.781536 4.225914 1.342661 22 C 1.716613 5.994392 10.117546 5.053985 5.814348 23 C 7.468294 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625248 11.091285 5.126794 6.668651 25 C 7.005978 4.983844 6.182735 4.081635 2.085677 26 C 4.704224 8.717211 12.396080 6.497964 7.813992 27 C 4.970670 8.035795 11.017145 4.839316 6.748353 28 C 6.078994 9.989699 13.496755 7.423095 8.851947 29 C 6.288889 9.399220 12.237381 6.018549 7.924071 30 C 6.759237 10.295644 13.424636 7.217027 8.900614 31 C 8.193566 11.693804 14.689939 8.454186 10.159457 32 H 2.793055 2.401402 6.053981 3.302404 4.046904 33 H 3.272979 3.866167 7.412156 2.532080 2.078995 34 H 3.201762 2.278627 6.433690 3.348215 2.061011 35 H 4.394182 4.992185 6.928173 2.493345 5.182822 36 H 4.823989 3.995730 5.445673 3.096346 5.134606 37 H 3.898098 4.705827 7.069237 3.826669 5.915917 38 H 5.159396 4.537555 6.335161 0.973319 2.545549 39 H 6.413109 4.488340 4.495939 2.344115 3.920995 40 H 6.937547 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437259 42 H 5.662989 2.947724 5.835411 4.871903 2.129291 43 H 2.453564 6.799107 11.075774 6.086019 6.610888 44 H 7.964193 5.983746 6.602377 4.685626 3.126261 45 H 4.431680 8.693569 12.633898 6.992589 8.051863 46 H 4.896164 7.407449 10.088226 3.904016 6.071443 47 H 6.783164 10.854214 14.494495 8.465406 9.768513 48 H 7.114329 9.875753 12.356785 6.181900 8.235063 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032626 2.254814 0.000000 9 N 7.611743 10.911959 12.996130 0.000000 10 C 3.206492 2.970238 4.412243 10.354800 0.000000 11 C 2.485786 4.469587 5.834672 10.038856 1.555997 12 C 3.569790 2.425880 3.601388 10.417838 1.547634 13 C 4.644314 3.297049 4.152871 11.783494 1.531777 14 C 2.988663 5.398573 6.898105 10.051459 2.545149 15 C 1.294749 4.942934 6.468699 8.866098 2.533102 16 C 5.509381 4.078719 4.235906 12.894642 2.562437 17 C 5.449869 3.632753 4.539831 12.152326 2.550115 18 C 1.380113 6.082300 7.829546 6.863216 4.398399 19 C 6.835775 4.971774 4.698890 14.187459 3.855052 20 C 6.786991 4.601457 4.976284 13.505041 3.841220 21 C 6.082177 2.198692 1.321003 12.465610 3.526716 22 C 2.314747 6.482518 7.927579 7.765672 4.756226 23 C 7.360143 5.165637 5.030534 14.438599 4.321718 24 C 2.458449 6.848672 8.758824 5.388414 5.515474 25 C 6.518718 1.322224 1.354964 12.060191 4.072518 26 C 3.738022 8.048972 9.870825 4.831504 6.806522 27 C 2.836384 6.658937 8.752499 4.834542 5.568428 28 C 4.875070 8.933382 10.844111 3.508624 7.908372 29 C 4.220655 7.700041 9.833856 3.510803 6.867613 30 C 5.067736 8.777260 10.827111 2.596135 7.934681 31 C 6.472092 9.932755 12.007857 1.157675 9.263673 32 H 3.327947 4.937272 5.916303 10.937769 2.141638 33 H 3.006882 2.718380 4.206241 9.438098 2.157383 34 H 3.968800 3.301610 3.915499 11.020889 2.200229 35 H 2.738791 5.326831 7.091054 9.249813 2.805834 36 H 4.026965 5.484571 6.791580 11.007363 2.764862 37 H 3.217803 6.406404 7.851363 10.085423 3.493748 38 H 3.786508 2.055908 4.156773 9.704309 1.936180 39 H 5.210818 3.594019 4.926210 11.438428 2.719753 40 H 7.578245 5.772067 5.174884 15.036633 4.716180 41 H 7.525474 5.220673 5.626715 13.909457 4.717079 42 H 6.379070 3.225955 2.153002 13.021823 3.915753 43 H 3.357013 7.311793 8.652295 7.729779 5.766775 44 H 7.255095 2.101720 2.149503 12.309428 4.911037 45 H 4.091173 8.448583 10.111799 5.636387 7.096133 46 H 2.459726 5.889050 8.046413 5.656263 4.778701 47 H 5.841214 9.893448 11.741529 3.485127 8.892312 48 H 4.856244 7.842342 10.040235 3.488463 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862187 4.489378 17 C 3.541657 3.664613 1.395375 3.579293 4.885260 18 C 3.669506 4.401309 5.874586 4.267433 2.215917 19 C 4.442845 4.372988 2.449217 4.875413 5.823869 20 C 4.716279 4.820086 2.436296 4.643583 6.140053 21 C 4.798654 2.529242 3.432109 6.006208 5.384731 22 C 3.914215 4.489171 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175269 6.508504 24 C 4.935917 5.541450 7.011363 5.306232 3.583362 25 C 5.598202 3.471735 4.012744 6.513951 6.175298 26 C 6.157346 6.691192 8.309996 6.564052 4.720326 27 C 5.214336 5.781982 7.010287 5.352250 4.120684 28 C 7.350058 7.825201 9.412491 7.635510 5.970012 29 C 6.577114 7.061071 8.283004 6.617982 5.506423 30 C 7.530211 7.986274 9.400742 7.658880 6.298234 31 C 8.913865 9.322487 10.708521 8.970371 7.718613 32 H 1.095456 2.815511 2.635181 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178206 2.633805 34 H 2.720571 1.090066 2.898681 4.204958 3.016097 35 H 2.157289 4.159191 3.523905 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724487 38 H 3.225056 2.442234 2.695897 3.756337 3.746035 39 H 3.721825 3.918865 2.131424 3.557604 4.902518 40 H 5.163578 5.044023 3.425809 5.672587 6.474505 41 H 5.596005 5.740927 3.423491 5.335042 6.995177 42 H 4.941347 2.862580 3.749743 6.234450 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458216 4.454669 4.800688 7.240611 7.035141 45 H 6.334888 6.869335 8.579246 6.860119 4.840875 46 H 4.563485 5.166502 6.154544 4.605479 3.714921 47 H 8.289805 8.737366 10.402416 8.606054 6.867345 48 H 7.047266 7.494774 8.532621 6.957110 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766022 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394957 4.195750 6.844043 4.125513 4.816334 22 C 6.639139 7.242884 1.368139 7.993699 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743035 1.474997 9.247843 9.114461 25 C 4.527832 4.169407 7.365627 5.127890 4.803173 26 C 9.115121 9.104219 2.508727 10.477591 10.471186 27 C 8.082060 7.508621 2.482249 9.381053 8.882701 28 C 10.308615 10.096286 3.779179 11.663074 11.475352 29 C 9.404231 8.678849 3.761689 10.685208 10.040840 30 C 10.438485 9.906801 4.267105 11.757778 11.281189 31 C 11.791819 11.131909 5.705548 13.095940 12.495373 32 H 2.764048 3.830459 4.316202 3.979253 4.793525 33 H 4.121999 4.472101 3.631390 5.449172 5.724150 34 H 2.942717 4.213793 4.647537 4.232426 5.214411 35 H 4.574234 3.785088 4.058062 5.594640 4.950618 36 H 3.412972 2.945402 5.332016 4.188491 3.798592 37 H 4.592676 4.580767 4.295297 5.549303 5.534432 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645638 1.082586 3.412065 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325082 4.699101 7.065786 3.989969 5.210843 43 H 7.553118 8.277424 2.212197 8.898667 9.537212 44 H 5.402686 4.690316 8.109751 5.874956 5.208082 45 H 9.241015 9.497509 2.735847 10.605869 10.838471 46 H 7.309105 6.540163 2.667728 8.563897 7.903980 47 H 11.246890 11.131134 4.656919 12.609916 12.508634 48 H 9.742283 8.761500 4.632127 10.968198 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762529 8.816472 0.000000 24 C 7.899874 2.538231 9.763689 0.000000 25 C 2.088677 7.687376 5.226488 8.133924 0.000000 26 C 8.985754 3.027863 11.067655 1.400670 9.300748 27 C 8.054645 3.765410 9.706143 1.400365 7.938762 28 C 10.055085 4.409332 12.168898 2.421337 10.166438 29 C 9.230065 4.947534 10.940313 2.420661 8.932969 30 C 10.165397 5.206672 12.111588 2.792280 9.999276 31 C 11.424130 6.621078 13.388478 4.230740 11.113330 32 H 4.774778 4.233519 4.826070 5.696568 5.926723 33 H 3.249330 3.803006 6.104450 4.653499 3.886819 34 H 2.645641 4.415180 5.193472 5.933300 4.133565 35 H 6.317823 4.859052 5.719927 4.845695 6.504863 36 H 5.992159 5.799845 4.319976 6.366722 6.458003 37 H 6.879275 4.684979 5.937872 5.333965 7.534748 38 H 3.772073 5.613343 5.072849 5.600873 3.255328 39 H 4.693289 7.213737 3.374146 7.351664 4.260205 40 H 4.572969 8.508085 2.162195 9.974890 5.821315 41 H 5.656963 9.384783 2.140186 9.782832 5.324176 42 H 1.081181 6.834411 4.883669 8.236883 3.149607 43 H 7.532334 1.079745 9.785391 2.942394 8.471187 44 H 3.132568 8.540008 5.760976 8.749232 1.080316 45 H 9.138190 2.733515 11.313531 2.160887 9.675665 46 H 7.405561 4.024587 8.792388 2.144887 7.173892 47 H 10.932733 5.075907 13.164981 3.406416 11.105868 48 H 9.555009 5.889509 11.091881 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808255 6.144740 8.076384 7.523525 8.388892 33 H 5.760590 4.917481 6.853135 6.159317 7.024250 34 H 6.967873 6.392515 8.195974 7.711695 8.523455 35 H 6.165421 4.640029 7.103088 5.822137 6.956032 36 H 7.644263 6.331755 8.697784 7.564952 8.663198 37 H 6.465343 5.532866 7.557255 6.772895 7.691330 38 H 6.941329 5.232785 7.797648 6.318445 7.526732 39 H 8.742537 6.938312 9.626657 8.016557 9.304285 40 H 11.146392 10.215085 12.380343 11.546069 12.563449 41 H 11.163742 9.421682 12.094706 10.501214 11.793713 42 H 9.253039 8.554414 10.402886 9.785277 10.644445 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922167 8.409869 10.686396 9.294046 10.398816 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348125 3.339763 0.000000 34 H 9.900901 2.572268 1.783362 0.000000 35 H 8.204477 3.061781 4.242462 4.689394 0.000000 36 H 9.946362 2.508468 4.738247 4.531340 1.778360 37 H 9.003839 2.491295 4.902257 4.834512 1.775070 38 H 8.704726 4.038027 2.551191 3.500766 3.436631 39 H 10.460688 4.280409 4.511957 4.671559 3.440645 40 H 13.928104 4.518469 6.127565 4.698531 6.484025 41 H 12.944102 5.765792 6.580098 6.222928 5.499914 42 H 11.950386 4.682606 3.642111 2.538436 6.704330 43 H 6.624265 5.171129 4.619712 5.177150 5.921572 44 H 11.423871 6.866479 4.775616 5.185165 7.119669 45 H 4.588548 6.831616 5.976399 6.978698 6.622294 46 H 4.604825 5.577377 4.406093 5.887834 3.796960 47 H 2.671638 8.955055 7.753339 9.040029 8.118675 48 H 2.672689 8.057881 6.640632 8.249651 6.050714 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058462 4.609623 2.411440 0.000000 40 H 5.016264 6.225297 5.995519 4.955059 0.000000 41 H 4.446376 6.218221 4.747152 2.505785 4.295408 42 H 6.217088 6.996824 4.581951 5.353528 4.200141 43 H 6.845622 5.663564 6.590807 8.268679 9.346267 44 H 7.142178 8.295273 3.774000 4.624571 6.596607 45 H 7.947770 6.665662 7.467789 9.247815 11.186752 46 H 5.509409 4.938315 4.305945 5.913596 9.449609 47 H 9.680445 8.464382 8.834306 10.687377 13.290150 48 H 7.817169 7.195442 6.406383 7.993917 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137049 0.000000 43 H 10.426375 7.483072 0.000000 44 H 5.531106 4.165461 9.326995 0.000000 45 H 11.601968 9.283025 2.275972 10.376394 0.000000 46 H 8.397900 7.972738 4.767849 7.614234 4.292868 47 H 13.148660 11.233843 4.712739 11.635880 2.464323 48 H 10.445779 10.201573 6.321599 9.276742 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619905 0.0599761 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97146 -25.29032 -25.27552 -19.64801 -14.86547 Alpha occ. eigenvalues -- -14.80444 -14.77505 -14.76800 -14.76346 -10.65784 Alpha occ. eigenvalues -- -10.65301 -10.63957 -10.63117 -10.62851 -10.61102 Alpha occ. eigenvalues -- -10.60836 -10.60321 -10.59987 -10.59523 -10.59357 Alpha occ. eigenvalues -- -10.58556 -10.58325 -10.57951 -10.57772 -10.57678 Alpha occ. eigenvalues -- -10.57509 -10.57363 -10.57305 -10.56732 -10.56705 Alpha occ. eigenvalues -- -10.54277 -8.31775 -6.23747 -6.23526 -6.23340 Alpha occ. eigenvalues -- -1.38658 -1.37638 -1.21582 -1.16443 -1.09175 Alpha occ. eigenvalues -- -1.02547 -1.01909 -0.99024 -0.98507 -0.96128 Alpha occ. eigenvalues -- -0.93169 -0.90854 -0.89962 -0.87380 -0.86804 Alpha occ. eigenvalues -- -0.86486 -0.84516 -0.82432 -0.76738 -0.74507 Alpha occ. eigenvalues -- -0.73306 -0.72845 -0.72540 -0.71499 -0.69411 Alpha occ. eigenvalues -- -0.68713 -0.67222 -0.65719 -0.63929 -0.63152 Alpha occ. eigenvalues -- -0.62594 -0.61940 -0.60859 -0.59783 -0.58332 Alpha occ. eigenvalues -- -0.57913 -0.57407 -0.56783 -0.55696 -0.54803 Alpha occ. eigenvalues -- -0.54244 -0.53873 -0.52990 -0.52607 -0.51563 Alpha occ. eigenvalues -- -0.51233 -0.50987 -0.50610 -0.50207 -0.49488 Alpha occ. eigenvalues -- -0.48603 -0.47550 -0.47248 -0.46950 -0.46277 Alpha occ. eigenvalues -- -0.45094 -0.44386 -0.44129 -0.43449 -0.43273 Alpha occ. eigenvalues -- -0.43026 -0.42953 -0.42289 -0.41822 -0.41433 Alpha occ. eigenvalues -- -0.39852 -0.39701 -0.37396 -0.36335 -0.35735 Alpha occ. eigenvalues -- -0.35605 -0.34380 -0.34198 -0.33398 -0.32648 Alpha occ. eigenvalues -- -0.32156 -0.30701 -0.28109 Alpha virt. eigenvalues -- -0.03353 0.00266 0.01275 0.01773 0.02578 Alpha virt. eigenvalues -- 0.03849 0.04386 0.07965 0.08385 0.08833 Alpha virt. eigenvalues -- 0.11726 0.12293 0.13129 0.14156 0.15134 Alpha virt. eigenvalues -- 0.15363 0.15794 0.16619 0.17337 0.18064 Alpha virt. eigenvalues -- 0.18395 0.18737 0.18806 0.19386 0.20173 Alpha virt. eigenvalues -- 0.20750 0.20803 0.21193 0.22152 0.22646 Alpha virt. eigenvalues -- 0.22968 0.23138 0.24180 0.24462 0.24786 Alpha virt. eigenvalues -- 0.25345 0.25738 0.26117 0.27145 0.28541 Alpha virt. eigenvalues -- 0.29023 0.29209 0.29601 0.30753 0.31346 Alpha virt. eigenvalues -- 0.32735 0.33428 0.33733 0.34298 0.35967 Alpha virt. eigenvalues -- 0.36701 0.37023 0.37998 0.39172 0.40587 Alpha virt. eigenvalues -- 0.41251 0.41828 0.42523 0.44347 0.44571 Alpha virt. eigenvalues -- 0.47419 0.47649 0.48472 0.49349 0.52240 Alpha virt. eigenvalues -- 0.52704 0.53886 0.54157 0.54743 0.55733 Alpha virt. eigenvalues -- 0.55775 0.56008 0.56576 0.57177 0.57978 Alpha virt. eigenvalues -- 0.58086 0.58762 0.59039 0.59221 0.60209 Alpha virt. eigenvalues -- 0.60503 0.61488 0.61728 0.62277 0.62382 Alpha virt. eigenvalues -- 0.62605 0.63113 0.63639 0.63958 0.64458 Alpha virt. eigenvalues -- 0.65347 0.65585 0.66126 0.66418 0.67358 Alpha virt. eigenvalues -- 0.67891 0.69128 0.69610 0.70121 0.70314 Alpha virt. eigenvalues -- 0.70579 0.70937 0.71068 0.71483 0.72341 Alpha virt. eigenvalues -- 0.73041 0.74510 0.75407 0.76210 0.76857 Alpha virt. eigenvalues -- 0.77656 0.77859 0.78753 0.79481 0.80335 Alpha virt. eigenvalues -- 0.81083 0.81706 0.82575 0.82868 0.83048 Alpha virt. eigenvalues -- 0.83350 0.83930 0.84021 0.84833 0.85494 Alpha virt. eigenvalues -- 0.86322 0.87000 0.87229 0.87682 0.87957 Alpha virt. eigenvalues -- 0.88610 0.88841 0.89614 0.90075 0.90672 Alpha virt. eigenvalues -- 0.91165 0.91543 0.92325 0.92441 0.92688 Alpha virt. eigenvalues -- 0.93240 0.93728 0.94644 0.94902 0.95215 Alpha virt. eigenvalues -- 0.96364 0.97681 0.98004 0.98904 0.99608 Alpha virt. eigenvalues -- 0.99825 1.00719 1.01864 1.02259 1.03113 Alpha virt. eigenvalues -- 1.03688 1.04144 1.04751 1.05732 1.06467 Alpha virt. eigenvalues -- 1.07808 1.08449 1.08939 1.10764 1.12576 Alpha virt. eigenvalues -- 1.14044 1.15288 1.16492 1.17081 1.18391 Alpha virt. eigenvalues -- 1.19009 1.19760 1.20675 1.20992 1.21512 Alpha virt. eigenvalues -- 1.22924 1.23746 1.25254 1.26888 1.27155 Alpha virt. eigenvalues -- 1.27719 1.28541 1.28919 1.29773 1.31303 Alpha virt. eigenvalues -- 1.31939 1.32525 1.34118 1.35304 1.36635 Alpha virt. eigenvalues -- 1.37059 1.37730 1.38860 1.39472 1.40920 Alpha virt. eigenvalues -- 1.41458 1.41976 1.42166 1.42795 1.43204 Alpha virt. eigenvalues -- 1.43550 1.43672 1.44085 1.44911 1.45647 Alpha virt. eigenvalues -- 1.47709 1.48098 1.48645 1.49096 1.49259 Alpha virt. eigenvalues -- 1.50095 1.51513 1.52344 1.53825 1.54374 Alpha virt. eigenvalues -- 1.55692 1.57083 1.57107 1.57755 1.59030 Alpha virt. eigenvalues -- 1.61007 1.63157 1.65518 1.65634 1.66840 Alpha virt. eigenvalues -- 1.67990 1.70050 1.71383 1.72186 1.74011 Alpha virt. eigenvalues -- 1.75958 1.76763 1.78533 1.78687 1.79907 Alpha virt. eigenvalues -- 1.80538 1.80674 1.81983 1.82272 1.83673 Alpha virt. eigenvalues -- 1.84390 1.84739 1.85337 1.85666 1.86049 Alpha virt. eigenvalues -- 1.87185 1.87534 1.88891 1.89578 1.90222 Alpha virt. eigenvalues -- 1.90869 1.91324 1.92667 1.94185 1.95667 Alpha virt. eigenvalues -- 1.95833 1.96664 1.96856 1.97374 1.97582 Alpha virt. eigenvalues -- 1.98113 1.98479 1.99614 2.00021 2.00907 Alpha virt. eigenvalues -- 2.01258 2.01562 2.02559 2.03000 2.04077 Alpha virt. eigenvalues -- 2.04795 2.05152 2.05849 2.07739 2.08897 Alpha virt. eigenvalues -- 2.09059 2.09658 2.10241 2.10874 2.11613 Alpha virt. eigenvalues -- 2.12753 2.13352 2.13951 2.14293 2.15593 Alpha virt. eigenvalues -- 2.16236 2.16603 2.18628 2.19511 2.19932 Alpha virt. eigenvalues -- 2.21748 2.22118 2.24337 2.24848 2.25947 Alpha virt. eigenvalues -- 2.26830 2.27792 2.28027 2.28752 2.29360 Alpha virt. eigenvalues -- 2.30278 2.30452 2.30974 2.31987 2.32076 Alpha virt. eigenvalues -- 2.32920 2.34223 2.34350 2.35883 2.36180 Alpha virt. eigenvalues -- 2.38106 2.38316 2.38510 2.40142 2.40606 Alpha virt. eigenvalues -- 2.41765 2.42089 2.42729 2.43547 2.44140 Alpha virt. eigenvalues -- 2.44639 2.46404 2.47330 2.47932 2.48907 Alpha virt. eigenvalues -- 2.49974 2.50905 2.51483 2.51887 2.52931 Alpha virt. eigenvalues -- 2.53550 2.54933 2.55614 2.55803 2.57236 Alpha virt. eigenvalues -- 2.58508 2.59322 2.59721 2.60219 2.60503 Alpha virt. eigenvalues -- 2.60719 2.61263 2.61987 2.63437 2.64218 Alpha virt. eigenvalues -- 2.64660 2.66168 2.66704 2.67360 2.67764 Alpha virt. eigenvalues -- 2.68381 2.70001 2.70715 2.70864 2.71351 Alpha virt. eigenvalues -- 2.73664 2.74602 2.76374 2.76895 2.77932 Alpha virt. eigenvalues -- 2.78199 2.79490 2.80918 2.81570 2.84179 Alpha virt. eigenvalues -- 2.84672 2.86139 2.86335 2.87580 2.89470 Alpha virt. eigenvalues -- 2.90290 2.92125 2.92303 2.94064 2.96105 Alpha virt. eigenvalues -- 2.98187 2.98755 3.02437 3.05448 3.05640 Alpha virt. eigenvalues -- 3.06038 3.08133 3.10587 3.11319 3.13102 Alpha virt. eigenvalues -- 3.15899 3.18063 3.19581 3.19890 3.19971 Alpha virt. eigenvalues -- 3.22144 3.23863 3.26547 3.29294 3.30125 Alpha virt. eigenvalues -- 3.35221 3.35527 3.37202 3.39149 3.44881 Alpha virt. eigenvalues -- 3.45270 3.45871 3.46711 3.49600 3.50848 Alpha virt. eigenvalues -- 3.51553 3.55552 3.57250 3.77230 3.81987 Alpha virt. eigenvalues -- 3.82683 4.00703 4.04248 4.07141 4.09723 Alpha virt. eigenvalues -- 4.10167 4.11540 4.15026 4.16606 4.16885 Alpha virt. eigenvalues -- 4.18440 4.20285 4.24707 4.29444 4.33489 Alpha virt. eigenvalues -- 4.37881 4.38157 4.42833 4.43573 4.45045 Alpha virt. eigenvalues -- 4.45579 4.49931 4.53264 4.61609 4.64846 Alpha virt. eigenvalues -- 4.65029 4.77087 4.87705 4.91604 5.32687 Alpha virt. eigenvalues -- 5.75808 Condensed to atoms (all electrons): 1 2 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-0.000000 2 F 0.000000 0.000002 -0.000020 -0.000755 0.000001 0.001647 3 F 0.000000 0.000000 -0.000021 -0.001765 -0.001154 -0.000000 4 O 0.000214 0.292802 0.016603 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006264 0.000038 0.000001 -0.000001 -0.044883 6 N -0.000330 -0.000009 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042308 -0.000043 0.000000 -0.000001 0.002684 8 N 0.000000 0.000205 -0.000001 -0.000000 0.000000 -0.027457 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004728 -0.031355 -0.012121 -0.000082 -0.000095 -0.000020 11 C -0.031767 0.006795 -0.000111 0.000002 0.000001 0.000008 12 C -0.000071 -0.007233 0.000513 0.000001 0.000001 0.001706 13 C 0.000061 -0.000006 -0.036292 0.005185 0.003437 -0.000016 14 C 0.388828 -0.000068 0.000386 0.000000 -0.000001 -0.000000 15 C -0.002247 -0.000044 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000034 0.000106 0.004601 -0.026816 0.000323 -0.000168 17 C 0.000004 0.000527 0.373165 -0.000170 -0.029593 -0.000009 18 C -0.000082 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000252 0.360767 0.005503 -0.000042 20 C 0.000002 -0.000063 -0.027466 0.005247 0.371627 0.000006 21 C 0.000000 0.000906 -0.000002 0.000009 0.000000 0.394652 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002788 -0.026336 -0.031689 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000267 0.000018 -0.000000 0.000000 0.005621 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004170 -0.000182 -0.000016 0.000006 0.000000 -0.000006 33 H 0.000001 0.000602 -0.000018 -0.000000 -0.000000 -0.000043 34 H -0.000008 0.000089 -0.000029 -0.000000 -0.000000 0.001490 35 H -0.025972 -0.000150 0.000053 0.000000 -0.000000 0.000000 36 H -0.026380 -0.000057 0.000032 -0.000001 -0.000003 -0.000000 37 H 0.562558 0.000004 0.000008 -0.000000 0.000000 0.000000 38 H 0.000004 0.342587 -0.000199 -0.000000 0.000002 -0.000014 39 H 0.000008 -0.000199 0.522028 0.000009 -0.004134 0.000000 40 H -0.000000 -0.000000 0.000009 0.512786 -0.000103 0.000020 41 H 0.000000 0.000002 -0.004134 -0.000103 0.526652 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000020 -0.000000 0.478782 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029997 0.000000 -0.000005 0.000096 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000375 -0.000000 -0.000000 5 N 0.000000 0.004992 0.000000 -0.000000 0.000000 0.000000 6 N 0.003929 0.000000 0.000011 0.013563 0.000001 -0.000002 7 N 0.000000 -0.048211 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040430 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000565 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000132 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002281 -0.000000 -0.000002 -0.000308 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.004628 0.000000 -0.010760 -0.010535 -0.000164 -0.000163 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006125 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363692 -0.000000 0.004798 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006477 0.000000 -0.035188 -0.037630 0.002591 0.002749 25 C 0.000000 0.406178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002733 -0.000000 0.371299 0.004380 -0.027299 0.000545 27 C -0.000186 0.000000 0.004584 0.376916 0.000572 -0.027077 28 C 0.000118 -0.000000 -0.031093 0.000488 0.378278 0.003794 29 C 0.000003 -0.000000 0.000550 -0.033448 0.003737 0.379215 30 C -0.000001 -0.000000 0.003398 0.003454 -0.038923 -0.040216 31 C 0.000000 0.000000 -0.000201 -0.000175 -0.004698 -0.004887 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000021 0.000000 -0.000000 34 H 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.478430 -0.000000 0.001646 -0.000008 -0.000000 0.000000 44 H -0.000000 0.504446 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001646 -0.000000 0.553864 -0.000129 -0.004135 0.000015 46 H -0.000008 -0.000000 -0.000129 0.517502 0.000014 -0.003937 47 H -0.000000 -0.000000 -0.004135 0.000014 0.525915 -0.000129 48 H 0.000000 0.000000 0.000015 -0.003937 -0.000129 0.524957 Mulliken charges: 1 1 S 0.280674 2 F -0.306963 3 F -0.300572 4 O -0.592710 5 N -0.298192 6 N -0.453605 7 N -0.324543 8 N -0.499914 9 N -0.494099 10 C 0.235235 11 C -0.127019 12 C -0.085827 13 C 0.001384 14 C -0.346686 15 C 0.040530 16 C 0.313920 17 C -0.145823 18 C 0.241828 19 C -0.219509 20 C -0.174184 21 C 0.271595 22 C -0.381150 23 C 0.353632 24 C 0.064846 25 C 0.217023 26 C -0.150142 27 C -0.143220 28 C -0.111041 29 C -0.105611 30 C 0.047946 31 C 0.250132 32 H 0.138967 33 H 0.184244 34 H 0.162610 35 H 0.161875 36 H 0.130328 37 H 0.133804 38 H 0.358996 39 H 0.160005 40 H 0.171994 41 H 0.159222 42 H 0.186137 43 H 0.188506 44 H 0.167119 45 H 0.141348 46 H 0.168646 47 H 0.163671 48 H 0.164594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280674 2 F -0.306963 3 F -0.300572 4 O -0.233714 5 N -0.298192 6 N -0.453605 7 N -0.324543 8 N -0.499914 9 N -0.494099 10 C 0.235235 11 C 0.011948 12 C 0.261027 13 C 0.001384 14 C 0.079322 15 C 0.040530 16 C 0.313920 17 C 0.014182 18 C 0.241828 19 C -0.047515 20 C -0.014962 21 C 0.457732 22 C -0.192643 23 C 0.353632 24 C 0.064846 25 C 0.384142 26 C -0.008794 27 C 0.025426 28 C 0.052630 29 C 0.058983 30 C 0.047946 31 C 0.250132 Electronic spatial extent (au): = 17341.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3704 Y= -2.7452 Z= 4.2643 Tot= 6.6949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.5098 YY= -190.1224 ZZ= -167.5454 XY= -2.2431 XZ= 24.7304 YZ= -6.0687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1172 YY= 11.2702 ZZ= 33.8471 XY= -2.2431 XZ= 24.7304 YZ= -6.0687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -536.6476 YYY= 21.1867 ZZZ= -44.4882 XYY= 10.4083 XXY= -121.7332 XXZ= 202.6044 XZZ= -28.2538 YZZ= 15.0684 YYZ= -38.0671 XYZ= 21.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25203.7269 YYYY= -2686.1961 ZZZZ= -1997.7817 XXXY= -324.3483 XXXZ= 1589.3880 YYYX= 457.8564 YYYZ= 32.7428 ZZZX= 72.8189 ZZZY= 121.0093 XXYY= -3827.7033 XXZZ= -3434.7240 YYZZ= -793.0378 XXYZ= 24.9599 YYXZ= 64.7358 ZZXY= 22.2027 N-N= 3.109318533253D+03 E-N=-1.041876033618D+04 KE= 1.782453286847D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1 \S,0.7445183016,-1.5715422411,2.6112256974\F,-3.5495290248,-0.89712641 55,1.7510767509\F,-6.9472828093,-0.9785413981,-1.4647912155\O,-0.78640 73567,0.2884476769,-1.2383535671\N,-2.1805370796,2.0022618587,0.773489 476\N,1.5632597608,-1.0469293184,0.24137116\N,-1.9742528696,2.73671997 1,-0.3386968105\N,-3.7989025273,3.4734385618,0.7622508974\N,8.67823494 07,0.81609309,-1.7194721454\C,-1.5040539778,-0.1884655209,-0.127700883 7\C,-0.870758462,-1.5501470436,0.2795912158\C,-1.3698432634,0.82821174 05,1.0314051715\C,-2.9775047205,-0.4003958862,-0.4887694924\C,-0.77838 07028,-2.4954553265,-0.9207825525\C,0.4921746262,-1.3652570635,0.89545 07845\C,-3.9336581124,-0.7496871014,0.4623328044\C,-3.4265669396,-0.25 44242219,-1.8018219052\C,2.6599168866,-0.9412125217,1.0725626695\C,-5. 2714547292,-0.9493863858,0.1708278145\C,-4.7607964641,-0.4467954895,-2 .1480633933\C,-3.2785035549,2.4446646463,1.4071210835\C,2.4032655985,- 1.1867880185,2.3937847071\C,-5.6594105641,-0.7907904709,-1.1511582646\ C,3.9633751055,-0.5748344263,0.4874307056\C,-2.9681521722,3.6078799538 ,-0.2996843095\C,5.1489288901,-0.6681918774,1.2274457201\C,4.018638669 6,-0.1230826394,-0.8369136687\C,6.3635540869,-0.3093874977,0.665058575 3\C,5.2294872113,0.2366586335,-1.4094195577\C,6.4058287227,0.145848907 4,-0.6579359867\C,7.6646796407,0.5172031844,-1.2466287919\H,-1.5286043 687,-1.9828029327,1.0412152183\H,-0.3221538087,1.1308058677,1.10393862 72\H,-1.6942322125,0.4053878523,1.9823179881\H,-0.1090171488,-2.071953 2715,-1.6701179664\H,-1.7643162434,-2.6466294518,-1.3663119231\H,-0.38 55833261,-3.4639105735,-0.6038912135\H,-1.0102721219,1.2289815495,-1.3 507364157\H,-2.7004503799,0.0080949772,-2.5622552598\H,-5.9804151371,- 1.2156160732,0.9444484925\H,-5.1076617689,-0.3344547925,-3.168018762\H ,-3.6454703351,1.9938315272,2.3187334447\H,3.0809285922,-1.1549132647, 3.2337879827\H,-3.0901637888,4.3647554844,-1.0608254237\H,5.1287295634 ,-1.0365005576,2.2476139326\H,3.0986365277,-0.0574790064,-1.4060078492 \H,7.2804618397,-0.3845630585,1.2386966611\H,5.2713160057,0.588794364, -2.4340422226\\Version=ES64L-G16RevA.03\HF=-1794.8735205\RMSD=3.855e-0 9\RMSF=1.475e-06\Dipole=-1.7194661,-1.0800639,1.6777135\Quadrupole=-33 .5435686,8.3790941,25.1644744,-1.667675,18.3864117,-4.5119429\PG=C01 [ X(C22H17F2N5O1S1)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 1 days 21 hours 59 minutes 34.2 seconds. Elapsed time: 0 days 11 hours 30 minutes 45.2 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 13:34:28 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-101179.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7445183016,-1.5715422411,2.6112256974 F,0,-3.5495290248,-0.8971264155,1.7510767509 F,0,-6.9472828093,-0.9785413981,-1.4647912155 O,0,-0.7864073567,0.2884476769,-1.2383535671 N,0,-2.1805370796,2.0022618587,0.773489476 N,0,1.5632597608,-1.0469293184,0.24137116 N,0,-1.9742528696,2.736719971,-0.3386968105 N,0,-3.7989025273,3.4734385618,0.7622508974 N,0,8.6782349407,0.81609309,-1.7194721454 C,0,-1.5040539778,-0.1884655209,-0.1277008837 C,0,-0.870758462,-1.5501470436,0.2795912158 C,0,-1.3698432634,0.8282117405,1.0314051715 C,0,-2.9775047205,-0.4003958862,-0.4887694924 C,0,-0.7783807028,-2.4954553265,-0.9207825525 C,0,0.4921746262,-1.3652570635,0.8954507845 C,0,-3.9336581124,-0.7496871014,0.4623328044 C,0,-3.4265669396,-0.2544242219,-1.8018219052 C,0,2.6599168866,-0.9412125217,1.0725626695 C,0,-5.2714547292,-0.9493863858,0.1708278145 C,0,-4.7607964641,-0.4467954895,-2.1480633933 C,0,-3.2785035549,2.4446646463,1.4071210835 C,0,2.4032655985,-1.1867880185,2.3937847071 C,0,-5.6594105641,-0.7907904709,-1.1511582646 C,0,3.9633751055,-0.5748344263,0.4874307056 C,0,-2.9681521722,3.6078799538,-0.2996843095 C,0,5.1489288901,-0.6681918774,1.2274457201 C,0,4.0186386696,-0.1230826394,-0.8369136687 C,0,6.3635540869,-0.3093874977,0.6650585753 C,0,5.2294872113,0.2366586335,-1.4094195577 C,0,6.4058287227,0.1458489074,-0.6579359867 C,0,7.6646796407,0.5172031844,-1.2466287919 H,0,-1.5286043687,-1.9828029327,1.0412152183 H,0,-0.3221538087,1.1308058677,1.1039386272 H,0,-1.6942322125,0.4053878523,1.9823179881 H,0,-0.1090171488,-2.0719532715,-1.6701179664 H,0,-1.7643162434,-2.6466294518,-1.3663119231 H,0,-0.3855833261,-3.4639105735,-0.6038912135 H,0,-1.0102721219,1.2289815495,-1.3507364157 H,0,-2.7004503799,0.0080949772,-2.5622552598 H,0,-5.9804151371,-1.2156160732,0.9444484925 H,0,-5.1076617689,-0.3344547925,-3.168018762 H,0,-3.6454703351,1.9938315272,2.3187334447 H,0,3.0809285922,-1.1549132647,3.2337879827 H,0,-3.0901637888,4.3647554844,-1.0608254237 H,0,5.1287295634,-1.0365005576,2.2476139326 H,0,3.0986365277,-0.0574790064,-1.4060078492 H,0,7.2804618397,-0.3845630585,1.2386966611 H,0,5.2713160057,0.588794364,-2.4340422226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7465 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7166 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3528 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3387 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4057 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9733 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3487 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4499 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3427 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2947 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3801 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3222 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.321 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.355 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1577 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.556 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5476 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5318 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5307 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.507 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0901 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3931 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3954 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0904 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0924 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0921 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3837 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3918 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0837 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3681 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.475 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3868 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3855 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0832 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0797 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4004 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0803 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0848 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0838 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.3998 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0842 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3988 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0843 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4385 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3526 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.5566 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1421 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5611 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.7999 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8346 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6793 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6112 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2133 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9416 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5963 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0931 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.398 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5393 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0841 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.5738 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4516 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9782 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.7278 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9051 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.5014 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8818 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.6307 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.3437 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.8838 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.5585 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.2734 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.125 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.6014 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.6401 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5371 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9874 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 109.1179 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8476 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6774 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.9422 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.1761 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.8816 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.869 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3545 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7749 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.8808 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0349 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.0821 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7587 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8364 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4027 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0511 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.2054 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7434 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4945 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7972 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.7083 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3881 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5523 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 127.0588 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.11 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.9661 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9213 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4501 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3528 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.197 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.4556 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.3517 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 119.1926 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7477 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.716 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5356 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.6784 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2463 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 119.0702 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.5665 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8569 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.5765 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.6206 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.5704 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8078 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7102 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.5332 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7566 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.2299 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.8147 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.9551 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9507 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9835 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.37 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.5296 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3852 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.0816 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.1283 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.013 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.671 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.5506 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8693 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.562 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.3191 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.0008 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.4494 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.6696 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.9878 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2121 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.093 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.9682 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.337 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2412 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.6541 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0696 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5735 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2734 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4105 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9636 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.3587 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4222 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.9005 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.1118 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.9954 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.5224 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.4828 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3756 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.1066 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.8571 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.0358 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.5535 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 74.0467 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.1606 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.0418 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.6506 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 72.1421 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.7391 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.672 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -166.8793 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.2395 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -173.9245 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 6.2774 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 68.204 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -111.5941 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.1868 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 127.0151 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.592 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.7419 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.7519 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.4276 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.2386 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.2285 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.9752 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.691 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.319 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 106.7262 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.162 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.5391 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.5727 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -9.8758 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 170.236 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.5019 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9618 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6914 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1551 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8196 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3575 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0105 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4515 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.7202 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1609 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1774 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.7037 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.1003 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9145 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5515 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4633 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.3447 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.0676 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8048 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.3924 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.1776 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.8429 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.3821 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.5974 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9397 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0556 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1799 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8248 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9275 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0772 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.058 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9372 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.473 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.3574 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.5066 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.663 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.5631 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.3101 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.4169 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.7099 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2565 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8548 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 178.9228 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6756 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0795 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8413 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9506 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0298 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0878 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.8925 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5137 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2911 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1758 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9803 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9027 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0983 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744518 -1.571542 2.611226 2 9 0 -3.549529 -0.897126 1.751077 3 9 0 -6.947283 -0.978541 -1.464791 4 8 0 -0.786407 0.288448 -1.238354 5 7 0 -2.180537 2.002262 0.773489 6 7 0 1.563260 -1.046929 0.241371 7 7 0 -1.974253 2.736720 -0.338697 8 7 0 -3.798903 3.473439 0.762251 9 7 0 8.678235 0.816093 -1.719472 10 6 0 -1.504054 -0.188466 -0.127701 11 6 0 -0.870758 -1.550147 0.279591 12 6 0 -1.369843 0.828212 1.031405 13 6 0 -2.977505 -0.400396 -0.488769 14 6 0 -0.778381 -2.495455 -0.920783 15 6 0 0.492175 -1.365257 0.895451 16 6 0 -3.933658 -0.749687 0.462333 17 6 0 -3.426567 -0.254424 -1.801822 18 6 0 2.659917 -0.941213 1.072563 19 6 0 -5.271455 -0.949386 0.170828 20 6 0 -4.760796 -0.446795 -2.148063 21 6 0 -3.278504 2.444665 1.407121 22 6 0 2.403266 -1.186788 2.393785 23 6 0 -5.659411 -0.790790 -1.151158 24 6 0 3.963375 -0.574834 0.487431 25 6 0 -2.968152 3.607880 -0.299684 26 6 0 5.148929 -0.668192 1.227446 27 6 0 4.018639 -0.123083 -0.836914 28 6 0 6.363554 -0.309387 0.665059 29 6 0 5.229487 0.236659 -1.409420 30 6 0 6.405829 0.145849 -0.657936 31 6 0 7.664680 0.517203 -1.246629 32 1 0 -1.528604 -1.982803 1.041215 33 1 0 -0.322154 1.130806 1.103939 34 1 0 -1.694232 0.405388 1.982318 35 1 0 -0.109017 -2.071953 -1.670118 36 1 0 -1.764316 -2.646629 -1.366312 37 1 0 -0.385583 -3.463911 -0.603891 38 1 0 -1.010272 1.228982 -1.350736 39 1 0 -2.700450 0.008095 -2.562255 40 1 0 -5.980415 -1.215616 0.944448 41 1 0 -5.107662 -0.334455 -3.168019 42 1 0 -3.645470 1.993832 2.318733 43 1 0 3.080929 -1.154913 3.233788 44 1 0 -3.090164 4.364755 -1.060825 45 1 0 5.128730 -1.036501 2.247614 46 1 0 3.098637 -0.057479 -1.406008 47 1 0 7.280462 -0.384563 1.238697 48 1 0 5.271316 0.588794 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430975 0.000000 3 F 8.725215 4.679013 0.000000 4 O 4.541206 4.239944 6.293880 0.000000 5 N 4.970443 3.352054 6.051194 2.988021 0.000000 6 N 2.561595 5.333129 8.680150 3.081193 4.857647 7 N 5.886840 4.478112 6.308905 2.866077 1.348681 8 N 7.036563 4.487962 5.890003 4.818891 2.187143 9 N 9.348776 12.825679 15.730301 9.491540 11.204231 10 C 3.804037 2.866352 5.660457 1.405707 2.463546 11 C 2.836564 3.125303 6.347736 2.385729 3.818254 12 C 3.567237 2.871541 6.372063 2.404901 1.449875 13 C 4.983474 2.364501 4.128681 2.416048 2.828643 14 C 3.955745 4.168063 6.375918 2.801969 5.006602 15 C 1.746458 4.157717 7.814462 2.987078 4.300982 16 C 5.213302 1.352832 3.584427 3.724949 3.277724 17 C 6.213513 3.612655 3.610177 2.753661 3.643824 18 C 2.536445 6.246563 9.936692 4.327765 5.673049 19 C 6.521852 2.337722 2.341901 4.861448 4.316156 20 C 7.363720 4.107707 2.351667 4.142937 4.603378 21 C 5.810722 3.370360 5.781536 4.225914 1.342661 22 C 1.716613 5.994392 10.117546 5.053985 5.814348 23 C 7.468294 3.589690 1.338742 4.991845 4.858803 24 C 3.983086 7.625248 11.091285 5.126794 6.668651 25 C 7.005978 4.983844 6.182735 4.081635 2.085677 26 C 4.704224 8.717211 12.396080 6.497964 7.813992 27 C 4.970670 8.035795 11.017145 4.839316 6.748353 28 C 6.078994 9.989699 13.496755 7.423095 8.851947 29 C 6.288889 9.399220 12.237381 6.018549 7.924071 30 C 6.759237 10.295644 13.424636 7.217027 8.900614 31 C 8.193566 11.693804 14.689939 8.454186 10.159457 32 H 2.793055 2.401402 6.053981 3.302404 4.046904 33 H 3.272979 3.866167 7.412156 2.532080 2.078995 34 H 3.201762 2.278627 6.433690 3.348215 2.061011 35 H 4.394182 4.992185 6.928173 2.493345 5.182822 36 H 4.823989 3.995730 5.445673 3.096346 5.134606 37 H 3.898098 4.705827 7.069237 3.826669 5.915917 38 H 5.159396 4.537555 6.335161 0.973319 2.545549 39 H 6.413109 4.488340 4.495939 2.344115 3.920995 40 H 6.937547 2.580948 2.606813 5.831342 4.982272 41 H 8.317335 5.190557 2.588443 4.773348 5.437259 42 H 5.662989 2.947724 5.835411 4.871903 2.129291 43 H 2.453564 6.799107 11.075774 6.086019 6.610888 44 H 7.964193 5.983746 6.602377 4.685626 3.126261 45 H 4.431680 8.693569 12.633898 6.992589 8.051863 46 H 4.896164 7.407449 10.088226 3.904016 6.071443 47 H 6.783164 10.854214 14.494495 8.465406 9.768513 48 H 7.114329 9.875753 12.356785 6.181900 8.235063 6 7 8 9 10 6 N 0.000000 7 N 5.212147 0.000000 8 N 7.032626 2.254814 0.000000 9 N 7.611743 10.911959 12.996130 0.000000 10 C 3.206492 2.970238 4.412243 10.354800 0.000000 11 C 2.485786 4.469587 5.834672 10.038856 1.555997 12 C 3.569790 2.425880 3.601388 10.417838 1.547634 13 C 4.644314 3.297049 4.152871 11.783494 1.531777 14 C 2.988663 5.398573 6.898105 10.051459 2.545149 15 C 1.294749 4.942934 6.468699 8.866098 2.533102 16 C 5.509381 4.078719 4.235906 12.894642 2.562437 17 C 5.449869 3.632753 4.539831 12.152326 2.550115 18 C 1.380113 6.082300 7.829546 6.863216 4.398399 19 C 6.835775 4.971774 4.698890 14.187459 3.855052 20 C 6.786991 4.601457 4.976284 13.505041 3.841220 21 C 6.082177 2.198692 1.321003 12.465610 3.526716 22 C 2.314747 6.482518 7.927579 7.765672 4.756226 23 C 7.360143 5.165637 5.030534 14.438599 4.321718 24 C 2.458449 6.848672 8.758824 5.388414 5.515474 25 C 6.518718 1.322224 1.354964 12.060191 4.072518 26 C 3.738022 8.048972 9.870825 4.831504 6.806522 27 C 2.836384 6.658937 8.752499 4.834542 5.568428 28 C 4.875070 8.933382 10.844111 3.508624 7.908372 29 C 4.220655 7.700041 9.833856 3.510803 6.867613 30 C 5.067736 8.777260 10.827111 2.596135 7.934681 31 C 6.472092 9.932755 12.007857 1.157675 9.263673 32 H 3.327947 4.937272 5.916303 10.937769 2.141638 33 H 3.006882 2.718380 4.206241 9.438098 2.157383 34 H 3.968800 3.301610 3.915499 11.020889 2.200229 35 H 2.738791 5.326831 7.091054 9.249813 2.805834 36 H 4.026965 5.484571 6.791580 11.007363 2.764862 37 H 3.217803 6.406404 7.851363 10.085423 3.493748 38 H 3.786508 2.055908 4.156773 9.704309 1.936180 39 H 5.210818 3.594019 4.926210 11.438428 2.719753 40 H 7.578245 5.772067 5.174884 15.036633 4.716180 41 H 7.525474 5.220673 5.626715 13.909457 4.717079 42 H 6.379070 3.225955 2.153002 13.021823 3.915753 43 H 3.357013 7.311793 8.652295 7.729779 5.766775 44 H 7.255095 2.101720 2.149503 12.309428 4.911037 45 H 4.091173 8.448583 10.111799 5.636387 7.096133 46 H 2.459726 5.889050 8.046413 5.656263 4.778701 47 H 5.841214 9.893448 11.741529 3.485127 8.892312 48 H 4.856244 7.842342 10.040235 3.488463 7.199235 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.520057 2.530807 0.000000 14 C 1.530699 3.899696 3.067907 0.000000 15 C 1.507002 2.880434 3.858199 2.488044 0.000000 16 C 3.171038 3.063781 1.393136 3.862187 4.489378 17 C 3.541657 3.664613 1.395375 3.579293 4.885260 18 C 3.669506 4.401309 5.874586 4.267433 2.215917 19 C 4.442845 4.372988 2.449217 4.875413 5.823869 20 C 4.716279 4.820086 2.436296 4.643583 6.140053 21 C 4.798654 2.529242 3.432109 6.006208 5.384731 22 C 3.914215 4.489171 6.154691 4.777221 2.434979 23 C 5.055181 5.077907 2.789944 5.175269 6.508504 24 C 4.935917 5.541450 7.011363 5.306232 3.583362 25 C 5.598202 3.471735 4.012744 6.513951 6.175298 26 C 6.157346 6.691192 8.309996 6.564052 4.720326 27 C 5.214336 5.781982 7.010287 5.352250 4.120684 28 C 7.350058 7.825201 9.412491 7.635510 5.970012 29 C 6.577114 7.061071 8.283004 6.617982 5.506423 30 C 7.530211 7.986274 9.400742 7.658880 6.298234 31 C 8.913865 9.322487 10.708521 8.970371 7.718613 32 H 1.095456 2.815511 2.635181 2.162194 2.118055 33 H 2.857976 1.092922 3.454300 4.178206 2.633805 34 H 2.720571 1.090066 2.898681 4.204958 3.016097 35 H 2.157289 4.159191 3.523905 1.090369 2.728185 36 H 2.170188 4.240186 2.699532 1.092437 3.442272 37 H 2.162967 4.697369 4.014528 1.092069 2.724487 38 H 3.225056 2.442234 2.695897 3.756337 3.746035 39 H 3.721825 3.918865 2.131424 3.557604 4.902518 40 H 5.163578 5.044023 3.425809 5.672587 6.474505 41 H 5.596005 5.740927 3.423491 5.335042 6.995177 42 H 4.941347 2.862580 3.749743 6.234450 5.516277 43 H 4.949679 5.347209 7.150618 5.826815 3.494812 44 H 6.458216 4.454669 4.800688 7.240611 7.035141 45 H 6.334888 6.869335 8.579246 6.860119 4.840875 46 H 4.563485 5.166502 6.154544 4.605479 3.714921 47 H 8.289805 8.737366 10.402416 8.606054 6.867345 48 H 7.047266 7.494774 8.532621 6.957110 6.143617 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.624522 6.766022 0.000000 19 C 1.383674 2.788894 7.982471 0.000000 20 C 2.755008 1.391782 8.104558 2.427061 0.000000 21 C 3.394957 4.195750 6.844043 4.125513 4.816334 22 C 6.639139 7.242884 1.368139 7.993699 8.514679 23 C 2.362893 2.386764 8.612710 1.386834 1.385518 24 C 7.899009 7.743035 1.474997 9.247843 9.114461 25 C 4.527832 4.169407 7.365627 5.127890 4.803173 26 C 9.115121 9.104219 2.508727 10.477591 10.471186 27 C 8.082060 7.508621 2.482249 9.381053 8.882701 28 C 10.308615 10.096286 3.779179 11.663074 11.475352 29 C 9.404231 8.678849 3.761689 10.685208 10.040840 30 C 10.438485 9.906801 4.267105 11.757778 11.281189 31 C 11.791819 11.131909 5.705548 13.095940 12.495373 32 H 2.764048 3.830459 4.316202 3.979253 4.793525 33 H 4.121999 4.472101 3.631390 5.449172 5.724150 34 H 2.942717 4.213793 4.647537 4.232426 5.214411 35 H 4.574234 3.785088 4.058062 5.594640 4.950618 36 H 3.412972 2.945402 5.332016 4.188491 3.798592 37 H 4.592676 4.580767 4.295297 5.549303 5.534432 38 H 3.968442 2.870967 4.904325 5.021765 4.184542 39 H 3.353083 1.083707 6.545733 3.872541 2.150234 40 H 2.153773 3.871438 8.645638 1.082586 3.412065 41 H 3.837988 2.167713 8.870511 3.398951 1.083164 42 H 3.325082 4.699101 7.065786 3.989969 5.210843 43 H 7.553118 8.277424 2.212197 8.898667 9.537212 44 H 5.402686 4.690316 8.109751 5.874956 5.208082 45 H 9.241015 9.497509 2.735847 10.605869 10.838471 46 H 7.309105 6.540163 2.667728 8.563897 7.903980 47 H 11.246890 11.131134 4.656919 12.609916 12.508634 48 H 9.742283 8.761500 4.632127 10.968198 10.089475 21 22 23 24 25 21 C 0.000000 22 C 6.814943 0.000000 23 C 4.762529 8.816472 0.000000 24 C 7.899874 2.538231 9.763689 0.000000 25 C 2.088677 7.687376 5.226488 8.133924 0.000000 26 C 8.985754 3.027863 11.067655 1.400670 9.300748 27 C 8.054645 3.765410 9.706143 1.400365 7.938762 28 C 10.055085 4.409332 12.168898 2.421337 10.166438 29 C 9.230065 4.947534 10.940313 2.420661 8.932969 30 C 10.165397 5.206672 12.111588 2.792280 9.999276 31 C 11.424130 6.621078 13.388478 4.230740 11.113330 32 H 4.774778 4.233519 4.826070 5.696568 5.926723 33 H 3.249330 3.803006 6.104450 4.653499 3.886819 34 H 2.645641 4.415180 5.193472 5.933300 4.133565 35 H 6.317823 4.859052 5.719927 4.845695 6.504863 36 H 5.992159 5.799845 4.319976 6.366722 6.458003 37 H 6.879275 4.684979 5.937872 5.333965 7.534748 38 H 3.772073 5.613343 5.072849 5.600873 3.255328 39 H 4.693289 7.213737 3.374146 7.351664 4.260205 40 H 4.572969 8.508085 2.162195 9.974890 5.821315 41 H 5.656963 9.384783 2.140186 9.782832 5.324176 42 H 1.081181 6.834411 4.883669 8.236883 3.149607 43 H 7.532334 1.079745 9.785391 2.942394 8.471187 44 H 3.132568 8.540008 5.760976 8.749232 1.080316 45 H 9.138190 2.733515 11.313531 2.160887 9.675665 46 H 7.405561 4.024587 8.792388 2.144887 7.173892 47 H 10.932733 5.075907 13.164981 3.406416 11.105868 48 H 9.555009 5.889509 11.091881 3.405840 9.031013 26 27 28 29 30 26 C 0.000000 27 C 2.415839 0.000000 28 C 1.385761 2.790924 0.000000 29 C 2.788961 1.386842 2.426465 0.000000 30 C 2.407722 2.408949 1.399765 1.398840 0.000000 31 C 3.722258 3.724439 2.455754 2.456699 1.438461 32 H 6.808255 6.144740 8.076384 7.523525 8.388892 33 H 5.760590 4.917481 6.853135 6.159317 7.024250 34 H 6.967873 6.392515 8.195974 7.711695 8.523455 35 H 6.165421 4.640029 7.103088 5.822137 6.956032 36 H 7.644263 6.331755 8.697784 7.564952 8.663198 37 H 6.465343 5.532866 7.557255 6.772895 7.691330 38 H 6.941329 5.232785 7.797648 6.318445 7.526732 39 H 8.742537 6.938312 9.626657 8.016557 9.304285 40 H 11.146392 10.215085 12.380343 11.546069 12.563449 41 H 11.163742 9.421682 12.094706 10.501214 11.793713 42 H 9.253039 8.554414 10.402886 9.785277 10.644445 43 H 2.922145 4.302858 4.253106 5.302089 5.281331 44 H 9.922167 8.409869 10.686396 9.294046 10.398816 45 H 1.084805 3.403079 2.134939 3.873626 3.386909 46 H 3.392897 1.083779 3.874592 2.151059 3.396833 47 H 2.150350 3.875051 1.084173 3.406601 2.154886 48 H 3.873175 2.150997 3.406485 1.084251 2.153572 31 32 33 34 35 31 C 0.000000 32 H 9.797996 0.000000 33 H 8.348125 3.339763 0.000000 34 H 9.900901 2.572268 1.783362 0.000000 35 H 8.204477 3.061781 4.242462 4.689394 0.000000 36 H 9.946362 2.508468 4.738247 4.531340 1.778360 37 H 9.003839 2.491295 4.902257 4.834512 1.775070 38 H 8.704726 4.038027 2.551191 3.500766 3.436631 39 H 10.460688 4.280409 4.511957 4.671559 3.440645 40 H 13.928104 4.518469 6.127565 4.698531 6.484025 41 H 12.944102 5.765792 6.580098 6.222928 5.499914 42 H 11.950386 4.682606 3.642111 2.538436 6.704330 43 H 6.624265 5.171129 4.619712 5.177150 5.921572 44 H 11.423871 6.866479 4.775616 5.185165 7.119669 45 H 4.588548 6.831616 5.976399 6.978698 6.622294 46 H 4.604825 5.577377 4.406093 5.887834 3.796960 47 H 2.671638 8.955055 7.753339 9.040029 8.118675 48 H 2.672689 8.057881 6.640632 8.249651 6.050714 36 37 38 39 40 36 H 0.000000 37 H 1.774863 0.000000 38 H 3.948314 4.792833 0.000000 39 H 3.058462 4.609623 2.411440 0.000000 40 H 5.016264 6.225297 5.995519 4.955059 0.000000 41 H 4.446376 6.218221 4.747152 2.505785 4.295408 42 H 6.217088 6.996824 4.581951 5.353528 4.200141 43 H 6.845622 5.663564 6.590807 8.268679 9.346267 44 H 7.142178 8.295273 3.774000 4.624571 6.596607 45 H 7.947770 6.665662 7.467789 9.247815 11.186752 46 H 5.509409 4.938315 4.305945 5.913596 9.449609 47 H 9.680445 8.464382 8.834306 10.687377 13.290150 48 H 7.817169 7.195442 6.406383 7.993917 11.885771 41 42 43 44 45 41 H 0.000000 42 H 6.137049 0.000000 43 H 10.426375 7.483072 0.000000 44 H 5.531106 4.165461 9.326995 0.000000 45 H 11.601968 9.283025 2.275972 10.376394 0.000000 46 H 8.397900 7.972738 4.767849 7.614234 4.292868 47 H 13.148660 11.233843 4.712739 11.635880 2.464323 48 H 10.445779 10.201573 6.321599 9.276742 4.957804 46 47 48 46 H 0.000000 47 H 4.958741 0.000000 48 H 2.488988 4.298035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891430 0.0619905 0.0599761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3185332535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-101179.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3361 1625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2578 215. Error on total polarization charges = 0.00606 SCF Done: E(RM062X) = -1794.87352046 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13819439D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.46D+02 6.85D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 3.23D+01 9.40D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.07D-01 1.41D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.30D-03 6.65D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 2.96D-05 6.10D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.30D-07 3.30D-05. 104 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.97D-10 1.21D-06. 15 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.15D-12 5.85D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 3.87D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 986 with 147 vectors. Isotropic polarizability for W= 0.000000 313.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97146 -25.29032 -25.27552 -19.64801 -14.86547 Alpha occ. eigenvalues -- -14.80444 -14.77505 -14.76800 -14.76346 -10.65784 Alpha occ. eigenvalues -- -10.65301 -10.63957 -10.63117 -10.62851 -10.61102 Alpha occ. eigenvalues -- -10.60836 -10.60321 -10.59987 -10.59523 -10.59357 Alpha occ. eigenvalues -- -10.58556 -10.58325 -10.57951 -10.57772 -10.57678 Alpha occ. eigenvalues -- -10.57509 -10.57363 -10.57305 -10.56732 -10.56705 Alpha occ. eigenvalues -- -10.54277 -8.31775 -6.23747 -6.23526 -6.23340 Alpha occ. eigenvalues -- -1.38658 -1.37638 -1.21582 -1.16443 -1.09175 Alpha occ. eigenvalues -- -1.02547 -1.01909 -0.99024 -0.98507 -0.96128 Alpha occ. eigenvalues -- -0.93169 -0.90854 -0.89962 -0.87380 -0.86804 Alpha occ. 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0.04386 0.07965 0.08385 0.08833 Alpha virt. eigenvalues -- 0.11726 0.12293 0.13129 0.14156 0.15134 Alpha virt. eigenvalues -- 0.15363 0.15794 0.16619 0.17337 0.18064 Alpha virt. eigenvalues -- 0.18395 0.18737 0.18806 0.19386 0.20173 Alpha virt. eigenvalues -- 0.20750 0.20803 0.21193 0.22152 0.22646 Alpha virt. eigenvalues -- 0.22968 0.23138 0.24180 0.24462 0.24786 Alpha virt. eigenvalues -- 0.25345 0.25738 0.26117 0.27145 0.28541 Alpha virt. eigenvalues -- 0.29023 0.29209 0.29601 0.30753 0.31346 Alpha virt. eigenvalues -- 0.32735 0.33428 0.33733 0.34298 0.35967 Alpha virt. eigenvalues -- 0.36701 0.37023 0.37998 0.39172 0.40587 Alpha virt. eigenvalues -- 0.41251 0.41828 0.42523 0.44347 0.44571 Alpha virt. eigenvalues -- 0.47419 0.47649 0.48472 0.49349 0.52240 Alpha virt. eigenvalues -- 0.52704 0.53886 0.54157 0.54743 0.55733 Alpha virt. eigenvalues -- 0.55775 0.56008 0.56576 0.57177 0.57978 Alpha virt. eigenvalues -- 0.58086 0.58762 0.59039 0.59221 0.60209 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.75958 1.76763 1.78533 1.78687 1.79907 Alpha virt. eigenvalues -- 1.80538 1.80674 1.81983 1.82272 1.83673 Alpha virt. eigenvalues -- 1.84390 1.84739 1.85337 1.85666 1.86049 Alpha virt. eigenvalues -- 1.87185 1.87534 1.88891 1.89578 1.90222 Alpha virt. eigenvalues -- 1.90869 1.91324 1.92667 1.94185 1.95667 Alpha virt. eigenvalues -- 1.95833 1.96664 1.96856 1.97374 1.97582 Alpha virt. eigenvalues -- 1.98113 1.98479 1.99614 2.00021 2.00907 Alpha virt. eigenvalues -- 2.01258 2.01562 2.02559 2.03000 2.04077 Alpha virt. eigenvalues -- 2.04795 2.05152 2.05849 2.07739 2.08897 Alpha virt. eigenvalues -- 2.09059 2.09658 2.10241 2.10874 2.11613 Alpha virt. eigenvalues -- 2.12753 2.13352 2.13951 2.14293 2.15593 Alpha virt. eigenvalues -- 2.16236 2.16603 2.18628 2.19511 2.19932 Alpha virt. eigenvalues -- 2.21748 2.22118 2.24337 2.24848 2.25947 Alpha virt. eigenvalues -- 2.26830 2.27792 2.28027 2.28752 2.29360 Alpha virt. eigenvalues -- 2.30278 2.30452 2.30974 2.31987 2.32076 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3.05640 Alpha virt. eigenvalues -- 3.06038 3.08133 3.10587 3.11319 3.13102 Alpha virt. eigenvalues -- 3.15899 3.18063 3.19581 3.19890 3.19971 Alpha virt. eigenvalues -- 3.22144 3.23863 3.26547 3.29294 3.30125 Alpha virt. eigenvalues -- 3.35221 3.35527 3.37202 3.39149 3.44881 Alpha virt. eigenvalues -- 3.45270 3.45871 3.46711 3.49600 3.50848 Alpha virt. eigenvalues -- 3.51553 3.55552 3.57250 3.77230 3.81987 Alpha virt. eigenvalues -- 3.82683 4.00703 4.04248 4.07141 4.09723 Alpha virt. eigenvalues -- 4.10167 4.11540 4.15026 4.16606 4.16885 Alpha virt. eigenvalues -- 4.18440 4.20285 4.24707 4.29444 4.33489 Alpha virt. eigenvalues -- 4.37881 4.38157 4.42833 4.43573 4.45045 Alpha virt. eigenvalues -- 4.45579 4.49931 4.53264 4.61609 4.64846 Alpha virt. eigenvalues -- 4.65029 4.77087 4.87705 4.91604 5.32687 Alpha virt. eigenvalues -- 5.75808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342868 -0.000091 -0.000000 0.000084 0.000120 -0.088671 2 F -0.000091 9.120146 -0.000001 0.000016 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0.437695 19 C -0.000001 -0.039714 -0.039316 -0.000047 0.000040 0.000000 20 C -0.000000 -0.000009 -0.042359 0.000927 0.000016 0.000000 21 C -0.000003 0.000725 0.000000 -0.000176 0.377896 -0.000000 22 C 0.323353 0.000000 0.000000 -0.000013 -0.000001 -0.117053 23 C -0.000000 0.002382 0.287276 -0.000017 0.000020 0.000000 24 C 0.003706 0.000000 -0.000000 0.000020 -0.000000 -0.070962 25 C 0.000000 -0.000001 0.000000 0.000160 -0.119643 -0.000000 26 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.004841 27 C 0.000113 -0.000000 0.000000 -0.000087 0.000000 -0.008340 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000113 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000748 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000920 0.010621 0.000000 0.003191 0.000009 0.003829 33 H -0.002133 0.000197 0.000000 -0.000480 -0.037114 0.001509 34 H 0.002109 0.008629 0.000000 0.003576 -0.033589 0.000196 35 H 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C 0.000002 -0.000063 -0.027466 0.005247 0.371627 0.000006 21 C 0.000000 0.000906 -0.000002 0.000009 0.000000 0.394652 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002788 -0.026336 -0.031689 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000267 0.000018 -0.000000 0.000000 0.005621 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004170 -0.000182 -0.000016 0.000006 0.000000 -0.000006 33 H 0.000001 0.000602 -0.000018 -0.000000 -0.000000 -0.000043 34 H -0.000008 0.000089 -0.000029 -0.000000 -0.000000 0.001490 35 H -0.025972 -0.000150 0.000053 0.000000 -0.000000 0.000000 36 H 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0.000000 4 O -0.000000 0.000003 0.000000 0.000375 -0.000000 -0.000000 5 N 0.000000 0.004992 0.000000 -0.000000 0.000000 0.000000 6 N 0.003929 0.000000 0.000011 0.013563 0.000001 -0.000002 7 N 0.000000 -0.048211 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040430 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000565 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000132 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002281 -0.000000 -0.000002 -0.000308 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.004628 0.000000 -0.010760 -0.010535 -0.000164 -0.000163 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006125 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363692 -0.000000 0.004798 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006477 0.000000 -0.035188 -0.037630 0.002591 0.002749 25 C 0.000000 0.406178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002733 -0.000000 0.371299 0.004380 -0.027299 0.000545 27 C -0.000186 0.000000 0.004584 0.376916 0.000572 -0.027077 28 C 0.000118 -0.000000 -0.031093 0.000488 0.378278 0.003794 29 C 0.000003 -0.000000 0.000550 -0.033448 0.003737 0.379215 30 C -0.000001 -0.000000 0.003398 0.003454 -0.038923 -0.040216 31 C 0.000000 0.000000 -0.000201 -0.000175 -0.004698 -0.004887 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000021 0.000000 -0.000000 34 H 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.478430 -0.000000 0.001646 -0.000008 -0.000000 0.000000 44 H -0.000000 0.504446 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001646 -0.000000 0.553864 -0.000129 -0.004135 0.000015 46 H -0.000008 -0.000000 -0.000129 0.517502 0.000014 -0.003937 47 H -0.000000 -0.000000 -0.004135 0.000014 0.525915 -0.000129 48 H 0.000000 0.000000 0.000015 -0.003937 -0.000129 0.524957 Mulliken charges: 1 1 S 0.280674 2 F -0.306963 3 F -0.300572 4 O -0.592710 5 N -0.298192 6 N -0.453606 7 N -0.324543 8 N -0.499914 9 N -0.494098 10 C 0.235235 11 C -0.127019 12 C -0.085827 13 C 0.001385 14 C -0.346686 15 C 0.040529 16 C 0.313920 17 C -0.145823 18 C 0.241829 19 C -0.219509 20 C -0.174185 21 C 0.271594 22 C -0.381149 23 C 0.353632 24 C 0.064847 25 C 0.217023 26 C -0.150142 27 C -0.143220 28 C -0.111041 29 C -0.105611 30 C 0.047945 31 C 0.250131 32 H 0.138967 33 H 0.184244 34 H 0.162610 35 H 0.161875 36 H 0.130328 37 H 0.133804 38 H 0.358996 39 H 0.160005 40 H 0.171994 41 H 0.159222 42 H 0.186137 43 H 0.188506 44 H 0.167119 45 H 0.141348 46 H 0.168645 47 H 0.163671 48 H 0.164594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280674 2 F -0.306963 3 F -0.300572 4 O -0.233714 5 N -0.298192 6 N -0.453606 7 N -0.324543 8 N -0.499914 9 N -0.494098 10 C 0.235235 11 C 0.011948 12 C 0.261027 13 C 0.001385 14 C 0.079322 15 C 0.040529 16 C 0.313920 17 C 0.014182 18 C 0.241829 19 C -0.047515 20 C -0.014963 21 C 0.457732 22 C -0.192643 23 C 0.353632 24 C 0.064847 25 C 0.384142 26 C -0.008794 27 C 0.025426 28 C 0.052630 29 C 0.058983 30 C 0.047945 31 C 0.250131 APT charges: 1 1 S -0.192404 2 F -0.581844 3 F -0.656585 4 O -0.777967 5 N -0.362415 6 N -0.633083 7 N -0.382486 8 N -0.574785 9 N -0.492481 10 C 0.596237 11 C 0.059517 12 C 0.295004 13 C -0.227757 14 C -0.002117 15 C 0.459669 16 C 0.625014 17 C 0.041883 18 C 0.145669 19 C -0.236609 20 C -0.186835 21 C 0.384052 22 C -0.062547 23 C 0.767817 24 C 0.295794 25 C 0.302926 26 C -0.181182 27 C -0.201311 28 C 0.036951 29 C 0.070282 30 C -0.080493 31 C 0.363911 32 H -0.000214 33 H -0.007989 34 H 0.054351 35 H 0.046786 36 H -0.006782 37 H -0.010950 38 H 0.429674 39 H 0.105212 40 H 0.108268 41 H 0.075608 42 H 0.113891 43 H 0.118989 44 H 0.076951 45 H 0.055477 46 H 0.104898 47 H 0.061938 48 H 0.062065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.192404 2 F -0.581844 3 F -0.656585 4 O -0.348293 5 N -0.362415 6 N -0.633083 7 N -0.382486 8 N -0.574785 9 N -0.492481 10 C 0.596237 11 C 0.059304 12 C 0.341367 13 C -0.227757 14 C 0.026937 15 C 0.459669 16 C 0.625014 17 C 0.147096 18 C 0.145669 19 C -0.128341 20 C -0.111227 21 C 0.497943 22 C 0.056443 23 C 0.767817 24 C 0.295794 25 C 0.379877 26 C -0.125706 27 C -0.096413 28 C 0.098889 29 C 0.132347 30 C -0.080493 31 C 0.363911 Electronic spatial extent (au): = 17341.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3704 Y= -2.7452 Z= 4.2643 Tot= 6.6949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.5098 YY= -190.1224 ZZ= -167.5454 XY= -2.2431 XZ= 24.7303 YZ= -6.0687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1173 YY= 11.2702 ZZ= 33.8471 XY= -2.2431 XZ= 24.7303 YZ= -6.0687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -536.6470 YYY= 21.1867 ZZZ= -44.4882 XYY= 10.4083 XXY= -121.7330 XXZ= 202.6043 XZZ= -28.2537 YZZ= 15.0684 YYZ= -38.0672 XYZ= 21.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25203.7223 YYYY= -2686.1961 ZZZZ= -1997.7816 XXXY= -324.3473 XXXZ= 1589.3858 YYYX= 457.8564 YYYZ= 32.7428 ZZZX= 72.8188 ZZZY= 121.0092 XXYY= -3827.7032 XXZZ= -3434.7236 YYZZ= -793.0378 XXYZ= 24.9595 YYXZ= 64.7358 ZZXY= 22.2028 N-N= 3.109318533253D+03 E-N=-1.041876033339D+04 KE= 1.782453287399D+03 Exact polarizability: 435.059 26.677 198.041 -25.556 -45.053 308.425 Approx polarizability: 431.387 29.008 220.990 -34.176 -57.431 384.607 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2199 -3.5140 -1.9460 0.0016 0.0016 0.0018 Low frequencies --- 11.1143 22.1096 25.0687 Diagonal vibrational polarizability: 51.7133923 168.5113012 55.2691475 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.0787 22.0814 25.0591 Red. masses -- 9.1447 8.0814 3.8778 Frc consts -- 0.0007 0.0023 0.0014 IR Inten -- 0.4660 0.3780 0.0362 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.03 -0.03 0.03 -0.10 -0.01 -0.01 -0.01 2 9 0.05 0.07 0.04 0.11 -0.04 0.01 0.01 -0.05 -0.01 3 9 -0.06 0.09 0.16 -0.08 -0.05 0.22 -0.01 0.06 0.01 4 8 -0.01 -0.12 -0.09 -0.08 0.05 -0.12 0.00 -0.01 -0.00 5 7 0.12 -0.00 -0.11 -0.02 0.02 -0.06 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.01 0.03 0.06 -0.08 -0.00 -0.03 -0.01 7 7 0.12 -0.05 -0.14 -0.10 0.02 -0.07 0.03 -0.01 0.02 8 7 0.18 0.07 -0.11 -0.06 -0.03 0.02 0.03 -0.01 0.02 9 7 -0.08 0.25 0.10 0.17 -0.12 0.19 -0.02 0.03 -0.01 10 6 0.01 -0.06 -0.05 -0.02 0.03 -0.09 0.00 -0.02 -0.01 11 6 -0.03 -0.07 -0.02 0.02 0.04 -0.13 -0.00 -0.03 -0.02 12 6 0.08 -0.03 -0.09 0.02 0.03 -0.10 0.01 -0.03 0.00 13 6 -0.01 -0.02 0.00 -0.04 0.01 -0.01 0.00 -0.01 -0.00 14 6 -0.05 -0.09 -0.01 0.05 0.08 -0.16 0.00 -0.01 -0.03 15 6 -0.02 -0.09 -0.02 0.01 0.05 -0.11 -0.00 -0.03 -0.01 16 6 0.01 0.04 0.05 0.03 -0.03 0.04 0.00 -0.02 -0.01 17 6 -0.05 -0.05 0.01 -0.12 0.02 0.02 -0.00 0.03 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.04 -0.05 -0.01 -0.00 0.00 19 6 -0.01 0.08 0.10 0.02 -0.05 0.12 -0.00 0.01 -0.00 20 6 -0.07 -0.01 0.07 -0.14 0.00 0.10 -0.01 0.05 0.01 21 6 0.16 0.06 -0.09 -0.00 -0.01 -0.00 0.02 -0.02 0.01 22 6 -0.03 -0.13 -0.01 -0.03 0.03 -0.06 -0.02 0.00 0.00 23 6 -0.05 0.05 0.11 -0.07 -0.03 0.15 -0.01 0.04 0.00 24 6 -0.04 -0.01 0.02 0.03 0.02 -0.00 -0.01 0.01 0.00 25 6 0.16 -0.00 -0.14 -0.12 -0.01 -0.02 0.04 -0.00 0.03 26 6 -0.04 -0.03 0.01 0.00 0.01 0.05 -0.04 0.23 0.08 27 6 -0.05 0.07 0.04 0.10 0.00 -0.01 0.02 -0.21 -0.07 28 6 -0.04 0.04 0.03 0.03 -0.03 0.10 -0.04 0.24 0.07 29 6 -0.06 0.14 0.06 0.13 -0.03 0.04 0.02 -0.21 -0.07 30 6 -0.06 0.12 0.06 0.10 -0.05 0.09 -0.01 0.01 -0.00 31 6 -0.07 0.19 0.08 0.13 -0.09 0.14 -0.01 0.02 -0.00 32 1 -0.04 -0.04 -0.02 0.03 -0.00 -0.15 -0.00 -0.03 -0.02 33 1 0.09 -0.07 -0.13 0.01 0.06 -0.14 0.01 -0.04 0.01 34 1 0.09 0.02 -0.07 0.07 0.03 -0.08 0.00 -0.03 -0.00 35 1 -0.02 -0.13 -0.00 0.07 0.11 -0.13 0.01 -0.01 -0.02 36 1 -0.05 -0.06 -0.02 0.06 0.10 -0.19 0.00 0.00 -0.04 37 1 -0.09 -0.10 0.02 0.04 0.07 -0.19 -0.01 -0.02 -0.04 38 1 0.02 -0.12 -0.11 -0.11 0.05 -0.11 0.02 -0.01 0.01 39 1 -0.07 -0.10 -0.02 -0.17 0.05 -0.02 -0.01 0.04 0.00 40 1 0.01 0.13 0.13 0.07 -0.08 0.16 0.00 -0.00 -0.00 41 1 -0.10 -0.04 0.07 -0.20 0.01 0.12 -0.01 0.08 0.01 42 1 0.16 0.11 -0.07 0.05 -0.02 0.02 0.01 -0.03 0.00 43 1 -0.03 -0.16 -0.01 -0.05 0.02 -0.04 -0.02 0.01 0.01 44 1 0.17 -0.02 -0.16 -0.18 -0.01 -0.01 0.05 0.01 0.03 45 1 -0.03 -0.09 -0.01 -0.05 0.02 0.05 -0.05 0.42 0.14 46 1 -0.05 0.08 0.05 0.13 0.01 -0.05 0.04 -0.38 -0.12 47 1 -0.04 0.03 0.03 0.01 -0.04 0.14 -0.06 0.42 0.13 48 1 -0.07 0.20 0.09 0.18 -0.05 0.04 0.04 -0.38 -0.13 4 5 6 A A A Frequencies -- 33.7859 37.9270 50.3208 Red. masses -- 8.4318 7.0702 8.3573 Frc consts -- 0.0057 0.0060 0.0125 IR Inten -- 0.6480 0.7921 0.4168 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.06 0.04 0.04 -0.04 0.00 -0.07 0.27 0.02 2 9 0.05 -0.26 -0.02 -0.01 0.24 0.02 -0.01 -0.04 -0.03 3 9 -0.04 0.29 0.06 0.01 0.18 -0.00 -0.04 0.12 -0.01 4 8 0.03 -0.04 0.04 0.04 -0.03 -0.03 0.00 -0.11 -0.04 5 7 -0.03 -0.05 -0.03 -0.03 -0.04 0.00 0.03 -0.10 0.01 6 7 0.02 -0.03 0.02 0.02 -0.01 0.00 0.01 -0.15 -0.05 7 7 0.04 -0.04 -0.01 -0.20 -0.10 -0.07 -0.03 -0.11 -0.01 8 7 -0.14 -0.16 -0.22 -0.16 -0.18 0.07 0.17 0.04 0.21 9 7 -0.00 0.01 -0.03 0.01 0.05 0.01 0.01 0.05 0.07 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 -0.00 -0.10 -0.04 11 6 0.03 -0.04 0.04 0.02 -0.01 0.01 0.00 -0.11 -0.04 12 6 -0.03 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.03 13 6 0.01 -0.04 0.02 0.03 0.00 -0.02 -0.00 -0.08 -0.04 14 6 0.04 -0.04 0.03 0.01 -0.04 0.04 0.02 -0.10 -0.04 15 6 0.03 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.06 -0.03 16 6 0.02 -0.11 0.00 0.01 0.14 0.00 -0.01 -0.03 -0.03 17 6 -0.01 0.14 0.05 0.06 -0.10 -0.04 0.00 -0.09 -0.04 18 6 0.02 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.03 -0.03 19 6 0.01 -0.01 0.01 -0.01 0.21 0.01 -0.03 0.04 -0.02 20 6 -0.03 0.25 0.06 0.05 -0.05 -0.03 -0.01 -0.03 -0.03 21 6 -0.14 -0.12 -0.16 -0.01 -0.10 0.08 0.15 -0.00 0.15 22 6 0.02 0.07 0.03 0.04 -0.05 -0.00 -0.07 0.28 0.01 23 6 -0.02 0.17 0.04 0.02 0.11 -0.01 -0.02 0.04 -0.02 24 6 0.02 0.01 0.01 0.03 -0.03 -0.00 -0.02 -0.00 -0.03 25 6 -0.02 -0.11 -0.13 -0.27 -0.18 -0.02 0.05 -0.02 0.11 26 6 0.03 -0.04 -0.02 0.03 0.00 0.00 -0.02 -0.06 -0.03 27 6 0.00 0.06 0.03 0.03 -0.04 -0.01 -0.01 0.04 -0.02 28 6 0.03 -0.04 -0.03 0.02 0.02 0.01 -0.01 -0.06 -0.01 29 6 -0.00 0.06 0.02 0.02 -0.03 -0.01 0.00 0.04 0.00 30 6 0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 31 6 0.00 0.01 -0.02 0.02 0.03 0.01 0.00 0.03 0.04 32 1 0.04 -0.05 0.04 0.01 0.02 0.02 0.00 -0.11 -0.04 33 1 -0.04 -0.03 0.07 0.05 0.06 -0.11 0.03 -0.12 -0.05 34 1 -0.08 -0.03 0.01 0.15 0.01 -0.00 0.04 -0.12 -0.03 35 1 0.04 -0.03 0.04 0.01 -0.06 0.02 0.02 -0.10 -0.03 36 1 0.04 -0.03 0.03 0.01 -0.05 0.04 0.02 -0.10 -0.05 37 1 0.03 -0.04 0.03 0.00 -0.03 0.06 0.01 -0.10 -0.04 38 1 0.06 -0.03 0.05 -0.03 -0.06 -0.08 -0.02 -0.11 -0.05 39 1 -0.02 0.21 0.06 0.08 -0.20 -0.05 0.01 -0.13 -0.04 40 1 0.02 -0.07 -0.00 -0.03 0.33 0.03 -0.04 0.08 -0.01 41 1 -0.06 0.40 0.09 0.07 -0.12 -0.05 -0.01 -0.02 -0.03 42 1 -0.21 -0.14 -0.20 0.11 -0.07 0.14 0.22 0.02 0.19 43 1 0.02 0.11 0.03 0.04 -0.07 -0.01 -0.10 0.48 0.02 44 1 0.01 -0.12 -0.15 -0.41 -0.24 -0.06 0.03 -0.01 0.13 45 1 0.04 -0.09 -0.03 0.03 0.02 0.01 -0.03 -0.12 -0.05 46 1 -0.01 0.10 0.05 0.03 -0.06 -0.01 -0.00 0.07 -0.02 47 1 0.04 -0.08 -0.05 0.02 0.04 0.01 -0.02 -0.10 -0.02 48 1 -0.02 0.10 0.03 0.02 -0.04 -0.01 0.01 0.08 0.02 7 8 9 A A A Frequencies -- 54.8969 68.6077 72.5989 Red. masses -- 9.1646 6.1243 7.5903 Frc consts -- 0.0163 0.0170 0.0236 IR Inten -- 1.0006 0.7999 0.1337 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.13 -0.00 0.02 0.01 -0.04 0.13 -0.08 -0.01 2 9 -0.03 0.03 0.03 -0.09 0.14 0.05 -0.14 -0.11 0.00 3 9 0.01 -0.08 -0.01 -0.04 0.04 0.00 -0.08 0.11 -0.07 4 8 -0.01 0.05 0.06 -0.04 -0.02 0.02 -0.07 -0.05 0.05 5 7 -0.03 0.05 0.02 0.02 -0.05 0.05 -0.10 -0.01 -0.03 6 7 0.02 -0.14 -0.07 -0.01 0.01 -0.05 -0.00 0.10 -0.02 7 7 0.03 0.06 0.04 0.21 0.09 0.18 -0.11 -0.09 -0.08 8 7 -0.08 0.00 -0.09 -0.05 -0.12 -0.10 0.08 0.19 0.05 9 7 0.02 0.39 0.21 0.10 -0.09 0.07 0.17 -0.04 0.12 10 6 -0.02 0.05 0.05 -0.03 -0.04 0.02 -0.07 -0.05 0.05 11 6 -0.03 0.04 0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.10 12 6 -0.04 0.05 0.05 -0.01 -0.07 0.04 -0.13 -0.02 0.03 13 6 -0.02 0.04 0.04 -0.03 -0.04 0.02 -0.06 -0.09 0.02 14 6 -0.11 0.02 0.05 -0.02 -0.03 -0.02 -0.06 -0.08 0.17 15 6 0.00 0.01 -0.02 0.01 -0.02 -0.04 0.03 0.05 0.02 16 6 -0.02 0.02 0.03 -0.06 0.06 0.03 -0.10 -0.07 -0.00 17 6 -0.01 0.04 0.04 -0.00 -0.14 0.00 -0.03 -0.07 0.01 18 6 0.04 -0.16 -0.09 -0.01 0.05 -0.06 0.04 0.04 -0.07 19 6 -0.01 -0.02 0.01 -0.06 0.10 0.03 -0.10 -0.01 -0.04 20 6 -0.00 0.01 0.02 -0.00 -0.12 -0.01 -0.03 -0.02 -0.02 21 6 -0.09 0.01 -0.06 -0.14 -0.18 -0.12 0.01 0.16 0.05 22 6 0.04 -0.03 -0.07 0.00 0.06 -0.05 0.11 -0.06 -0.07 23 6 -0.00 -0.03 0.01 -0.04 0.00 0.01 -0.07 0.03 -0.04 24 6 0.05 -0.23 -0.11 -0.01 0.07 -0.05 0.04 0.05 -0.07 25 6 -0.00 0.03 -0.03 0.16 0.05 0.09 0.00 0.04 -0.04 26 6 0.04 -0.20 -0.08 -0.02 0.06 -0.02 0.03 0.05 -0.04 27 6 0.08 -0.24 -0.11 0.03 0.07 -0.04 0.09 0.04 -0.07 28 6 0.03 -0.11 -0.03 -0.00 0.04 0.00 0.05 0.04 -0.01 29 6 0.07 -0.15 -0.06 0.04 0.05 -0.02 0.11 0.03 -0.04 30 6 0.05 -0.05 -0.01 0.03 0.03 0.00 0.09 0.03 -0.01 31 6 0.03 0.17 0.10 0.06 -0.03 0.03 0.12 -0.00 0.04 32 1 -0.01 0.07 0.08 0.01 -0.05 0.00 0.05 0.03 0.17 33 1 -0.04 0.05 0.07 -0.01 -0.08 0.04 -0.13 -0.03 0.09 34 1 -0.06 0.06 0.04 -0.02 -0.08 0.03 -0.19 -0.00 0.02 35 1 -0.15 0.01 0.00 -0.06 -0.02 -0.04 -0.14 -0.11 0.08 36 1 -0.13 0.01 0.12 -0.04 -0.06 0.01 -0.08 -0.17 0.25 37 1 -0.08 0.03 0.05 0.01 -0.03 -0.04 0.01 -0.04 0.21 38 1 0.01 0.05 0.06 0.01 0.00 0.08 -0.10 -0.07 0.02 39 1 -0.01 0.06 0.04 0.02 -0.22 -0.00 -0.01 -0.09 0.03 40 1 -0.01 -0.04 0.01 -0.09 0.19 0.04 -0.13 0.01 -0.05 41 1 0.01 0.00 0.02 0.02 -0.20 -0.02 -0.00 0.01 -0.03 42 1 -0.14 -0.00 -0.09 -0.30 -0.31 -0.25 0.04 0.25 0.11 43 1 0.06 0.00 -0.08 0.00 0.10 -0.06 0.15 -0.13 -0.10 44 1 0.03 0.03 -0.03 0.29 0.14 0.16 0.02 0.01 -0.07 45 1 0.02 -0.21 -0.09 -0.04 0.05 -0.02 0.01 0.07 -0.04 46 1 0.09 -0.28 -0.14 0.04 0.09 -0.06 0.10 0.04 -0.10 47 1 0.02 -0.05 0.01 -0.02 0.02 0.02 0.03 0.04 0.02 48 1 0.09 -0.13 -0.05 0.07 0.05 -0.02 0.13 0.02 -0.05 10 11 12 A A A Frequencies -- 93.1181 118.9405 137.1856 Red. masses -- 5.8625 4.2706 7.4144 Frc consts -- 0.0300 0.0356 0.0822 IR Inten -- 2.9045 2.9646 4.8846 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.02 -0.00 0.03 0.02 -0.05 0.06 2 9 -0.02 -0.02 -0.03 0.10 -0.02 -0.07 0.08 -0.04 -0.01 3 9 -0.08 0.12 0.04 -0.00 -0.00 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.04 0.03 0.03 5 7 -0.09 -0.02 -0.05 -0.01 0.02 -0.06 -0.02 -0.00 -0.00 6 7 0.06 0.05 0.07 -0.02 0.04 0.02 -0.08 0.12 0.07 7 7 -0.01 0.08 0.02 -0.00 0.16 0.03 -0.01 -0.00 -0.00 8 7 0.00 0.09 0.03 -0.04 -0.02 0.10 0.00 0.02 -0.01 9 7 -0.10 0.13 -0.15 0.01 0.00 0.04 0.09 0.04 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.00 0.01 11 6 0.07 0.03 -0.04 -0.02 0.02 0.06 0.02 0.00 0.00 12 6 -0.08 -0.01 -0.06 0.04 0.05 -0.13 -0.01 0.01 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.10 -0.16 0.20 0.18 0.09 -0.06 15 6 0.04 0.07 0.04 -0.01 0.04 0.04 -0.04 0.03 0.08 16 6 -0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.06 -0.02 -0.00 17 6 -0.03 -0.17 -0.05 -0.02 0.03 -0.06 0.06 -0.08 -0.02 18 6 0.06 -0.02 0.09 -0.01 0.01 0.00 -0.07 0.11 0.02 19 6 -0.04 0.03 0.00 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.13 -0.03 -0.03 0.03 -0.02 0.06 -0.08 -0.01 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.02 -0.01 0.01 -0.00 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 -0.01 0.05 0.02 23 6 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.00 0.01 24 6 0.07 -0.06 0.08 -0.01 0.00 -0.01 -0.10 0.06 -0.06 25 6 0.04 0.14 0.07 -0.02 0.13 0.14 0.00 0.01 -0.01 26 6 0.09 -0.06 0.05 -0.01 -0.00 -0.01 -0.09 0.00 -0.11 27 6 0.03 -0.08 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.08 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.10 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.00 32 1 0.06 -0.04 -0.09 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.01 -0.04 0.04 0.08 -0.20 -0.01 0.02 0.03 34 1 -0.09 -0.02 -0.06 0.12 0.04 -0.10 -0.02 0.01 0.01 35 1 0.26 0.13 0.01 -0.12 -0.29 0.10 0.29 0.15 0.07 36 1 0.27 0.04 -0.16 -0.12 -0.21 0.28 0.25 0.11 -0.21 37 1 0.24 0.08 -0.07 -0.10 -0.12 0.34 0.15 0.07 -0.07 38 1 -0.09 0.02 -0.04 0.07 -0.08 -0.15 0.01 0.02 0.03 39 1 -0.02 -0.23 -0.07 -0.04 0.04 -0.08 0.07 -0.11 -0.02 40 1 -0.04 0.12 0.03 0.07 -0.05 -0.00 0.05 0.04 0.02 41 1 -0.05 -0.16 -0.03 -0.06 0.05 -0.01 0.05 -0.11 -0.01 42 1 -0.14 -0.06 -0.10 -0.04 -0.22 -0.09 -0.02 0.02 -0.00 43 1 0.02 -0.12 0.09 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.12 0.22 0.14 -0.03 0.23 0.24 0.01 0.01 -0.01 45 1 0.12 -0.05 0.05 -0.01 0.00 -0.01 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.00 -0.06 47 1 0.09 -0.05 -0.01 -0.01 -0.00 -0.01 -0.08 -0.09 -0.20 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 145.5976 161.7033 190.2787 Red. masses -- 8.2708 6.2520 6.9352 Frc consts -- 0.1033 0.0963 0.1479 IR Inten -- 4.0761 3.2926 0.2269 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.13 0.06 0.00 -0.09 0.07 -0.00 -0.06 -0.20 0.01 3 9 -0.06 -0.13 -0.08 -0.06 -0.10 -0.04 -0.04 0.14 -0.06 4 8 -0.08 -0.07 -0.08 -0.05 -0.05 -0.07 -0.11 0.07 -0.07 5 7 0.14 -0.02 0.04 0.03 -0.01 -0.03 0.25 0.15 0.07 6 7 -0.03 0.24 0.07 0.04 -0.13 0.06 -0.01 0.05 0.00 7 7 0.09 -0.05 0.01 0.01 0.02 -0.01 0.10 0.11 0.01 8 7 0.05 -0.14 0.01 0.01 -0.03 0.02 -0.02 -0.15 -0.01 9 7 -0.04 0.22 -0.01 0.12 -0.17 0.12 0.00 -0.05 0.01 10 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 0.00 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.02 0.11 0.02 12 6 0.10 -0.05 -0.03 0.03 -0.01 -0.06 0.15 0.08 -0.02 13 6 -0.08 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.05 14 6 0.09 -0.02 0.04 0.19 0.05 -0.03 -0.06 0.07 0.05 15 6 -0.00 0.09 0.04 0.01 -0.01 0.08 -0.02 0.10 0.01 16 6 -0.10 0.04 -0.01 -0.07 0.03 -0.01 -0.04 -0.07 0.02 17 6 -0.10 0.15 0.03 -0.08 0.11 0.01 0.01 -0.14 0.02 18 6 -0.02 0.21 0.06 0.07 -0.17 0.02 0.01 -0.05 -0.00 19 6 -0.09 -0.01 -0.04 -0.07 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.10 0.16 0.01 -0.09 0.13 0.01 0.04 -0.20 -0.03 21 6 0.12 -0.09 0.03 0.03 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.00 0.10 0.04 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.09 0.01 -0.03 -0.08 0.01 -0.02 -0.02 -0.05 -0.03 24 6 0.01 0.10 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.00 25 6 0.03 -0.12 -0.01 -0.00 0.01 0.02 -0.06 -0.08 -0.04 26 6 0.02 -0.01 0.01 0.06 -0.00 -0.04 0.00 -0.02 -0.00 27 6 0.04 0.00 0.01 -0.04 -0.03 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.15 -0.03 0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.14 -0.03 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.18 -0.03 -0.06 0.16 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.01 0.00 -0.01 -0.05 -0.05 -0.01 0.13 0.04 33 1 0.12 -0.12 -0.09 0.03 -0.02 -0.10 0.19 -0.04 -0.09 34 1 0.13 -0.06 -0.02 0.06 0.00 -0.04 0.17 0.10 0.00 35 1 0.17 -0.05 0.09 0.38 0.05 0.14 -0.15 0.09 -0.03 36 1 0.13 -0.00 -0.05 0.27 0.16 -0.24 -0.08 -0.02 0.14 37 1 0.04 -0.03 0.09 0.06 0.00 -0.00 0.04 0.11 0.04 38 1 -0.02 -0.06 -0.05 -0.02 -0.05 -0.07 -0.11 0.07 -0.05 39 1 -0.11 0.21 0.04 -0.10 0.15 0.01 0.04 -0.20 0.02 40 1 -0.09 -0.07 -0.05 -0.05 -0.04 -0.02 -0.07 -0.03 -0.04 41 1 -0.09 0.22 0.01 -0.09 0.18 0.02 0.08 -0.29 -0.06 42 1 0.16 -0.09 0.05 0.04 -0.07 -0.02 0.28 -0.02 0.09 43 1 0.01 0.03 0.04 0.10 -0.13 0.02 0.02 -0.16 -0.02 44 1 -0.03 -0.15 -0.03 -0.02 0.03 0.04 -0.22 -0.15 -0.09 45 1 0.01 0.03 0.02 0.12 -0.02 -0.05 0.02 -0.03 -0.00 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.20 -0.03 0.03 0.19 -0.10 -0.01 0.05 -0.00 48 1 0.08 -0.18 -0.04 -0.15 0.13 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 205.3285 212.5837 230.0532 Red. masses -- 4.8257 4.0853 1.5109 Frc consts -- 0.1199 0.1088 0.0471 IR Inten -- 3.9742 2.6808 0.1999 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.08 0.02 0.04 0.00 0.02 -0.01 2 9 -0.10 -0.04 0.14 0.05 0.00 -0.04 -0.02 0.04 0.04 3 9 0.08 0.03 -0.11 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.11 -0.04 0.02 -0.01 0.02 -0.02 -0.01 -0.01 5 7 -0.00 0.05 -0.13 0.01 0.00 0.03 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.11 0.05 -0.03 -0.01 0.04 -0.02 7 7 -0.05 0.15 -0.08 0.02 -0.02 0.02 -0.01 -0.01 -0.02 8 7 -0.04 0.02 0.05 0.00 -0.01 -0.01 0.01 0.00 0.01 9 7 -0.03 0.03 -0.03 -0.11 -0.03 -0.12 -0.04 -0.02 -0.00 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.06 -0.00 -0.03 0.01 0.04 0.02 -0.00 -0.00 12 6 0.06 0.08 -0.08 -0.00 -0.01 0.02 0.01 -0.01 -0.02 13 6 0.01 -0.04 0.14 0.00 0.01 -0.03 0.01 -0.03 0.02 14 6 0.02 0.03 -0.08 0.15 0.03 0.04 0.07 -0.01 0.00 15 6 0.01 -0.10 -0.01 -0.06 0.04 0.06 0.00 0.04 -0.01 16 6 -0.03 -0.04 0.11 0.01 0.01 -0.03 0.00 -0.02 0.03 17 6 0.07 -0.00 0.13 -0.00 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.03 -0.05 -0.00 -0.12 -0.01 -0.00 -0.02 19 6 -0.02 -0.03 0.02 0.01 0.01 -0.00 0.01 -0.04 0.01 20 6 0.09 0.03 0.06 -0.01 -0.02 -0.02 0.02 0.05 0.02 21 6 0.01 -0.03 -0.06 0.01 0.00 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.01 0.06 -0.03 -0.10 0.01 -0.03 -0.02 23 6 0.06 0.01 0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 24 6 -0.02 0.03 -0.02 -0.07 -0.03 -0.13 -0.01 -0.02 -0.02 25 6 -0.07 0.13 0.04 0.01 -0.03 -0.00 0.01 0.01 0.01 26 6 -0.04 0.01 0.00 -0.14 -0.05 -0.03 -0.03 -0.02 0.00 27 6 0.01 0.02 -0.02 0.02 -0.01 -0.11 -0.02 -0.02 -0.02 28 6 -0.02 -0.03 0.03 -0.09 -0.01 0.12 -0.03 -0.00 0.02 29 6 0.03 -0.01 0.00 0.07 0.02 0.03 -0.01 0.00 0.01 30 6 0.01 -0.03 0.03 0.00 0.03 0.14 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.01 0.01 0.12 -0.03 0.00 0.03 32 1 -0.01 -0.09 -0.03 -0.07 -0.02 -0.00 0.03 -0.02 -0.00 33 1 0.05 0.12 -0.14 0.00 -0.02 0.01 0.00 0.01 -0.03 34 1 0.09 0.16 -0.03 0.00 -0.02 0.01 0.02 0.00 -0.01 35 1 0.29 -0.06 0.11 0.44 -0.06 0.26 -0.34 0.26 -0.22 36 1 0.08 0.32 -0.31 0.26 0.21 -0.26 -0.01 -0.45 0.31 37 1 -0.29 -0.10 -0.08 -0.11 -0.05 0.13 0.59 0.18 -0.08 38 1 -0.03 -0.11 -0.10 0.03 -0.01 0.01 -0.01 -0.00 0.00 39 1 0.11 -0.01 0.17 -0.01 -0.01 -0.04 0.02 0.03 0.04 40 1 -0.06 -0.04 -0.02 0.02 0.01 0.00 0.00 -0.05 -0.01 41 1 0.14 0.07 0.05 -0.02 -0.03 -0.01 0.02 0.09 0.03 42 1 0.05 -0.12 -0.09 0.00 0.02 0.02 0.00 -0.04 -0.02 43 1 -0.01 0.15 -0.02 0.12 -0.05 -0.15 0.02 -0.06 -0.03 44 1 -0.12 0.20 0.11 0.01 -0.04 -0.02 0.01 0.03 0.02 45 1 -0.07 0.00 -0.00 -0.24 -0.10 -0.04 -0.05 -0.03 -0.00 46 1 0.02 0.04 -0.04 0.07 -0.00 -0.19 -0.01 -0.02 -0.02 47 1 -0.03 -0.05 0.05 -0.15 -0.02 0.21 -0.03 0.00 0.03 48 1 0.06 -0.01 0.00 0.19 0.05 0.04 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 243.2151 244.0465 280.7923 Red. masses -- 4.3654 4.9105 8.5321 Frc consts -- 0.1521 0.1723 0.3963 IR Inten -- 0.8944 0.4580 0.4923 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.06 -0.09 0.06 -0.11 0.16 0.05 -0.10 2 9 0.05 -0.19 -0.06 0.00 -0.13 0.06 -0.08 -0.01 -0.01 3 9 0.00 -0.15 -0.02 0.10 -0.08 -0.05 -0.05 -0.03 0.03 4 8 0.01 -0.02 0.01 -0.03 -0.01 -0.04 0.02 0.12 0.00 5 7 0.02 0.03 -0.03 -0.05 -0.06 0.00 0.02 0.04 0.03 6 7 -0.01 -0.07 0.02 0.02 0.15 -0.04 0.17 -0.16 -0.12 7 7 -0.01 0.05 -0.02 -0.01 -0.06 0.01 0.01 0.03 0.01 8 7 -0.02 -0.01 0.01 0.02 0.02 -0.00 -0.02 0.00 -0.02 9 7 -0.01 0.01 -0.01 -0.00 -0.04 0.02 -0.21 0.05 0.14 10 6 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.03 -0.02 11 6 -0.01 -0.03 0.01 0.02 0.04 -0.03 0.11 0.03 -0.03 12 6 0.00 0.01 -0.02 -0.02 -0.03 0.00 -0.00 0.01 0.02 13 6 -0.01 0.04 -0.01 0.01 0.01 0.06 0.02 -0.01 -0.01 14 6 -0.02 0.05 -0.06 0.08 -0.11 0.10 0.07 -0.10 0.07 15 6 -0.00 -0.07 0.04 0.00 0.14 -0.07 0.15 -0.03 -0.09 16 6 -0.03 0.12 -0.00 -0.00 0.07 0.08 -0.01 0.00 -0.02 17 6 -0.02 0.00 -0.02 0.05 0.01 0.06 -0.03 -0.00 -0.00 18 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.10 -0.07 -0.06 19 6 -0.07 0.32 0.05 -0.02 0.21 0.07 -0.02 0.02 -0.02 20 6 -0.02 -0.03 -0.01 0.07 0.01 0.03 -0.04 0.01 -0.00 21 6 0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.01 0.04 0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 0.14 -0.03 -0.06 23 6 -0.04 0.10 0.01 0.05 0.09 0.03 -0.05 0.00 -0.01 24 6 -0.01 0.02 -0.02 0.02 -0.05 0.02 0.01 0.09 0.05 25 6 -0.03 0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 -0.02 26 6 -0.02 0.01 -0.00 0.03 -0.03 0.01 -0.06 0.12 0.13 27 6 0.01 0.02 -0.02 -0.01 -0.04 0.02 -0.11 0.13 0.07 28 6 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.07 -0.04 0.07 29 6 0.02 -0.00 -0.00 -0.04 0.01 0.00 -0.12 -0.03 0.02 30 6 0.01 -0.02 0.01 -0.03 0.04 -0.01 -0.14 -0.21 0.01 31 6 0.01 -0.01 0.01 -0.04 0.03 -0.01 -0.18 -0.20 0.03 32 1 -0.02 -0.06 -0.02 0.06 0.06 0.02 0.14 0.08 0.03 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.04 0.00 -0.01 0.07 34 1 -0.02 0.03 -0.01 -0.04 -0.07 -0.02 -0.05 -0.01 -0.01 35 1 -0.33 0.29 -0.20 0.37 -0.35 0.21 0.17 -0.26 0.06 36 1 -0.09 -0.22 0.19 0.16 0.06 -0.13 0.09 -0.05 0.03 37 1 0.35 0.15 -0.21 -0.21 -0.16 0.32 -0.04 -0.10 0.22 38 1 0.00 -0.03 -0.01 -0.02 -0.01 -0.03 -0.04 0.11 0.03 39 1 -0.01 -0.08 -0.04 0.08 -0.04 0.07 -0.04 0.00 -0.02 40 1 -0.07 0.37 0.06 -0.05 0.24 0.05 -0.00 0.03 -0.00 41 1 0.01 -0.21 -0.04 0.09 -0.09 0.01 -0.03 0.02 -0.01 42 1 0.03 -0.02 -0.01 -0.06 -0.01 -0.01 0.02 0.05 0.02 43 1 0.04 0.12 0.00 -0.06 -0.25 -0.01 0.14 0.05 -0.06 44 1 -0.05 0.04 0.02 0.08 -0.00 0.01 -0.04 -0.02 -0.04 45 1 -0.04 0.01 -0.01 0.05 -0.03 0.01 -0.11 0.20 0.15 46 1 0.01 0.03 -0.03 -0.03 -0.07 0.04 -0.16 0.18 0.16 47 1 -0.02 -0.02 0.03 0.02 0.04 -0.04 -0.03 -0.03 0.01 48 1 0.04 -0.00 -0.00 -0.07 0.01 0.00 -0.08 -0.03 0.02 22 23 24 A A A Frequencies -- 287.6001 294.0387 308.8546 Red. masses -- 6.0400 4.4770 7.8075 Frc consts -- 0.2943 0.2281 0.4388 IR Inten -- 0.2924 0.0914 3.6681 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.06 -0.03 -0.06 -0.09 -0.07 -0.03 0.06 -0.04 2 9 -0.02 -0.00 0.00 -0.06 -0.00 -0.01 -0.22 -0.05 0.01 3 9 -0.01 -0.01 0.00 -0.05 -0.02 0.04 -0.09 -0.03 0.16 4 8 -0.02 0.05 -0.04 0.09 0.04 0.09 0.38 -0.09 0.22 5 7 -0.02 -0.04 -0.02 0.06 0.12 0.04 0.04 -0.04 -0.16 6 7 0.07 0.13 0.01 0.02 -0.06 -0.03 -0.01 0.14 -0.01 7 7 -0.01 -0.04 -0.01 0.01 0.12 0.01 -0.02 0.04 -0.12 8 7 0.02 0.00 0.01 -0.07 0.00 -0.02 0.04 -0.06 0.08 9 7 -0.08 -0.16 0.03 0.04 -0.04 -0.02 -0.01 -0.01 0.01 10 6 0.02 0.01 -0.02 0.02 0.00 0.02 0.08 -0.02 0.05 11 6 0.06 0.02 -0.03 0.02 -0.04 -0.01 -0.00 -0.00 0.04 12 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 0.00 -0.00 0.00 13 6 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.05 0.03 -0.02 14 6 -0.15 0.04 -0.05 0.22 -0.16 0.09 -0.06 0.11 -0.05 15 6 0.08 0.01 -0.03 0.01 -0.06 -0.04 -0.00 0.09 -0.02 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.04 0.15 0.04 -0.02 0.05 0.01 0.00 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.00 -0.00 -0.03 0.00 -0.01 -0.03 -0.03 -0.03 21 6 -0.01 -0.03 -0.01 0.03 0.08 0.02 0.08 -0.12 -0.07 22 6 0.05 0.25 0.05 -0.10 0.17 0.02 0.01 -0.12 -0.03 23 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.04 -0.02 -0.03 24 6 0.05 -0.09 0.01 0.00 -0.03 -0.00 0.01 -0.01 0.01 25 6 0.02 -0.01 0.01 -0.07 0.03 -0.02 -0.02 0.05 0.04 26 6 0.04 -0.19 0.00 0.02 -0.07 -0.03 0.01 -0.00 0.01 27 6 -0.03 -0.19 -0.01 0.02 -0.06 -0.02 -0.00 -0.01 0.01 28 6 -0.01 0.00 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 30 6 -0.12 0.16 0.08 0.01 0.08 0.01 -0.01 0.00 0.00 31 6 -0.14 0.14 0.07 0.01 0.07 0.00 -0.01 0.00 0.00 32 1 0.08 0.06 0.01 0.02 -0.04 -0.01 0.03 -0.04 0.05 33 1 -0.01 0.01 0.01 0.01 -0.03 0.09 0.00 -0.04 0.13 34 1 -0.00 -0.04 -0.03 -0.07 0.07 0.03 -0.16 0.06 -0.02 35 1 -0.11 -0.08 -0.08 0.23 -0.17 0.10 -0.06 0.17 -0.01 36 1 -0.20 0.26 -0.01 0.28 -0.40 0.03 -0.08 0.22 -0.05 37 1 -0.35 -0.06 -0.11 0.36 -0.05 0.28 -0.11 0.05 -0.17 38 1 -0.04 0.05 -0.01 0.05 0.03 0.06 0.38 -0.11 0.03 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.02 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.02 -0.04 41 1 -0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.04 -0.05 42 1 -0.02 -0.03 -0.02 0.06 0.09 0.04 0.14 -0.23 -0.10 43 1 0.05 0.31 0.05 -0.15 0.27 0.06 0.02 -0.25 -0.03 44 1 0.04 0.01 0.02 -0.14 -0.01 -0.06 -0.07 0.13 0.13 45 1 0.05 -0.31 -0.04 0.03 -0.12 -0.05 0.01 0.01 0.01 46 1 -0.05 -0.30 0.02 0.03 -0.10 -0.03 -0.01 -0.01 0.02 47 1 0.02 0.03 -0.03 0.01 -0.00 -0.02 0.00 0.01 -0.01 48 1 -0.09 -0.04 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 321.4519 343.5214 370.0067 Red. masses -- 7.2734 7.1792 5.4964 Frc consts -- 0.4428 0.4992 0.4434 IR Inten -- 1.3794 9.9739 3.3765 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.01 -0.01 -0.04 -0.02 2 9 -0.21 -0.06 0.09 0.23 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.01 0.12 -0.02 0.01 -0.19 -0.09 0.09 -0.15 4 8 -0.04 0.38 -0.09 -0.06 0.24 0.25 0.14 -0.00 -0.02 5 7 -0.03 -0.11 -0.11 0.07 -0.04 -0.20 -0.10 -0.11 -0.02 6 7 -0.04 -0.09 0.05 -0.00 0.02 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.08 -0.01 0.05 -0.16 -0.03 -0.13 -0.00 8 7 0.08 -0.03 0.03 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.08 0.10 -0.13 -0.06 -0.04 0.10 0.07 0.10 -0.01 11 6 0.02 0.08 -0.08 -0.00 -0.03 0.02 -0.01 0.08 0.02 12 6 -0.01 -0.06 -0.04 -0.05 -0.05 0.05 0.13 0.07 -0.03 13 6 0.05 0.03 0.01 -0.05 -0.08 -0.00 -0.03 0.22 0.06 14 6 -0.01 -0.09 0.06 -0.00 -0.04 0.03 0.07 0.04 0.07 15 6 -0.04 -0.05 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.03 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.08 0.12 0.08 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.03 -0.04 -0.09 -0.01 0.08 -0.06 -0.05 0.05 20 6 0.04 -0.01 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.06 21 6 0.03 -0.11 -0.05 0.13 -0.14 -0.09 -0.08 -0.06 -0.02 22 6 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.07 0.00 0.05 -0.09 -0.12 0.03 24 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.01 0.01 -0.02 0.05 0.02 0.07 -0.01 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.22 -0.11 0.03 -0.06 0.04 -0.03 0.12 0.02 33 1 -0.02 -0.04 0.13 -0.02 -0.16 0.07 0.08 0.27 -0.18 34 1 -0.15 -0.14 -0.12 -0.17 0.15 0.09 0.32 0.03 0.02 35 1 0.01 -0.24 -0.01 0.09 -0.11 0.08 0.05 0.06 0.07 36 1 -0.02 -0.13 0.08 0.02 0.04 -0.04 0.09 -0.08 0.06 37 1 -0.05 -0.06 0.21 -0.12 -0.08 0.07 0.16 0.10 0.14 38 1 -0.18 0.38 0.10 -0.29 0.19 0.26 0.24 0.02 -0.04 39 1 0.04 0.05 0.03 -0.05 -0.02 0.00 -0.13 0.19 0.05 40 1 0.05 0.04 -0.04 -0.07 0.01 0.11 0.00 -0.07 0.11 41 1 0.06 -0.01 -0.04 -0.10 0.05 0.10 -0.01 -0.33 0.04 42 1 0.03 -0.15 -0.08 0.22 -0.27 -0.12 -0.14 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.00 -0.03 -0.01 -0.05 0.14 0.02 44 1 0.06 0.04 0.07 -0.09 0.13 0.12 0.17 0.03 0.05 45 1 -0.07 0.01 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 394.7890 408.3828 410.5835 Red. masses -- 6.1469 4.8888 2.9917 Frc consts -- 0.5645 0.4804 0.2971 IR Inten -- 0.9392 4.8036 0.1854 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.08 -0.07 -0.05 -0.05 0.01 0.01 0.01 2 9 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.05 -0.01 -0.20 -0.02 -0.08 -0.04 0.00 0.01 0.00 4 8 0.22 0.06 -0.05 0.04 0.01 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.08 -0.02 -0.03 0.02 0.00 0.01 -0.00 6 7 0.01 0.08 0.08 0.06 -0.09 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.07 0.01 -0.05 0.02 -0.00 0.01 -0.00 8 7 -0.06 0.04 -0.04 0.03 -0.01 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.00 -0.11 0.05 0.04 0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.05 -0.15 0.04 0.15 0.12 -0.01 -0.02 -0.02 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.10 -0.01 0.06 -0.18 -0.03 -0.01 0.02 0.00 14 6 -0.07 -0.15 -0.14 -0.01 0.22 0.14 -0.00 -0.03 -0.02 15 6 0.02 -0.03 0.01 0.04 0.04 0.01 -0.01 -0.00 -0.00 16 6 0.02 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.11 0.03 0.03 -0.20 -0.02 -0.00 0.02 0.00 18 6 0.02 0.02 0.05 0.01 -0.03 0.02 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.14 -0.05 0.17 0.05 0.01 -0.02 -0.00 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.04 -0.12 0.04 -0.06 0.06 0.03 0.01 -0.02 -0.01 23 6 -0.11 0.02 0.09 -0.06 0.12 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.04 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.05 -0.03 -0.04 -0.05 0.03 -0.19 -0.06 27 6 -0.00 -0.00 -0.07 -0.01 0.06 -0.03 -0.03 0.20 0.08 28 6 -0.03 -0.03 -0.00 -0.03 0.05 0.01 -0.02 0.20 0.07 29 6 0.03 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.19 -0.06 30 6 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.02 -0.02 0.02 -0.00 -0.01 -0.01 32 1 0.02 -0.01 -0.18 0.04 0.21 0.16 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.02 0.05 0.11 -0.15 -0.01 -0.02 0.03 34 1 0.01 -0.10 -0.08 0.19 0.03 0.00 -0.04 -0.01 -0.01 35 1 -0.11 -0.30 -0.26 -0.00 0.26 0.17 -0.00 -0.04 -0.03 36 1 -0.14 -0.09 -0.01 -0.01 0.27 0.12 -0.00 -0.04 -0.02 37 1 -0.15 -0.17 -0.09 -0.03 0.19 0.07 0.00 -0.03 -0.01 38 1 0.22 0.07 -0.02 -0.02 -0.01 -0.08 0.01 0.00 0.01 39 1 -0.09 -0.13 -0.02 0.03 -0.32 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.00 0.17 0.02 -0.02 0.02 -0.00 0.00 0.00 41 1 -0.13 0.10 0.16 -0.06 0.28 0.07 0.00 -0.03 -0.00 42 1 -0.05 0.16 0.07 -0.03 -0.02 0.01 0.01 0.00 0.00 43 1 0.05 -0.22 0.04 -0.11 0.14 0.07 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.08 0.06 -0.03 0.00 -0.01 0.00 -0.00 45 1 -0.09 -0.01 -0.05 -0.06 -0.10 -0.07 0.07 -0.43 -0.15 46 1 0.02 -0.01 -0.11 -0.00 0.12 -0.04 -0.06 0.40 0.15 47 1 -0.05 -0.07 0.02 -0.06 0.09 0.06 -0.05 0.41 0.13 48 1 0.07 -0.00 -0.03 0.05 -0.07 -0.05 0.05 -0.44 -0.15 31 32 33 A A A Frequencies -- 431.9379 443.5848 472.3612 Red. masses -- 2.8156 4.6273 5.2926 Frc consts -- 0.3095 0.5365 0.6958 IR Inten -- 1.9126 0.3318 0.3255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 -0.00 -0.03 0.03 0.04 -0.00 2 9 0.01 -0.01 -0.05 0.02 0.02 -0.01 -0.01 -0.01 0.01 3 9 -0.05 -0.03 0.07 0.01 0.03 0.01 0.02 -0.00 -0.02 4 8 -0.07 0.04 0.08 -0.05 -0.08 -0.03 0.01 0.01 -0.02 5 7 -0.04 -0.03 0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 6 7 0.04 0.03 0.03 0.18 -0.06 0.08 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.03 -0.03 0.04 -0.11 -0.03 10 6 0.01 -0.03 0.10 -0.01 -0.01 0.01 -0.00 0.03 -0.02 11 6 0.05 -0.07 -0.01 0.09 0.04 0.02 -0.06 0.01 0.03 12 6 0.18 0.10 0.01 -0.11 -0.06 0.04 -0.01 -0.00 -0.01 13 6 0.01 -0.00 0.04 -0.01 0.03 -0.00 -0.01 0.04 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.05 0.04 0.02 0.04 0.04 15 6 0.04 -0.04 -0.01 0.11 0.02 -0.02 -0.03 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.04 0.01 17 6 0.03 -0.01 0.02 -0.02 0.12 0.01 0.00 -0.06 -0.02 18 6 0.02 0.02 0.04 0.10 -0.00 0.14 -0.05 0.05 -0.05 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.03 0.01 20 6 0.02 0.02 -0.05 0.02 -0.08 -0.02 -0.01 0.03 0.02 21 6 -0.05 0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.08 0.03 0.01 -0.07 0.14 0.02 -0.11 -0.09 23 6 -0.02 0.02 -0.07 0.03 -0.07 -0.01 -0.00 0.03 0.03 24 6 -0.02 0.05 -0.02 -0.04 0.12 -0.09 -0.03 0.28 0.14 25 6 0.02 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.00 0.00 26 6 -0.03 -0.01 -0.03 -0.09 0.01 -0.09 0.03 0.03 0.05 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.15 0.00 0.02 0.08 28 6 -0.02 -0.02 -0.01 -0.05 -0.06 -0.01 0.05 -0.18 -0.06 29 6 0.02 -0.02 -0.03 0.05 -0.02 -0.09 0.01 -0.19 -0.03 30 6 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 0.08 0.02 31 6 0.00 0.03 0.04 0.01 0.05 0.13 -0.05 0.30 0.04 32 1 0.07 -0.10 -0.01 0.15 0.03 0.07 -0.09 0.04 0.02 33 1 0.15 0.29 -0.42 -0.10 -0.18 0.32 -0.01 -0.02 0.03 34 1 0.55 0.23 0.19 -0.38 -0.10 -0.07 -0.05 -0.03 -0.03 35 1 -0.01 -0.10 -0.06 -0.04 0.01 -0.01 0.04 0.10 0.09 36 1 -0.02 -0.03 -0.01 -0.05 0.11 0.10 0.06 -0.03 -0.03 37 1 -0.04 -0.09 -0.05 -0.05 0.02 0.00 0.08 0.06 0.04 38 1 -0.20 0.01 0.07 0.02 -0.06 -0.04 0.01 0.01 -0.03 39 1 0.05 -0.03 0.04 -0.04 0.23 0.03 0.02 -0.16 -0.05 40 1 -0.05 0.00 -0.10 -0.02 0.10 0.01 0.04 -0.13 0.01 41 1 0.10 0.04 -0.07 0.02 -0.11 -0.02 -0.04 0.01 0.02 42 1 -0.08 0.03 -0.01 0.06 -0.04 -0.01 -0.00 -0.02 -0.01 43 1 -0.01 -0.13 0.05 -0.10 -0.09 0.24 0.07 -0.10 -0.13 44 1 0.07 0.02 -0.00 -0.05 0.01 0.02 0.01 -0.00 0.01 45 1 -0.05 -0.04 -0.04 -0.18 -0.06 -0.12 0.09 -0.14 -0.01 46 1 0.01 -0.01 -0.06 0.02 0.00 -0.21 0.01 -0.16 0.04 47 1 -0.02 -0.06 -0.00 -0.07 -0.15 0.01 0.09 -0.43 -0.16 48 1 0.05 -0.06 -0.04 0.16 -0.09 -0.11 0.00 -0.45 -0.11 34 35 36 A A A Frequencies -- 484.3783 521.4360 533.6160 Red. masses -- 3.1558 6.3425 4.7203 Frc consts -- 0.4362 1.0160 0.7919 IR Inten -- 10.2360 4.7105 15.0887 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.22 0.01 0.23 -0.02 -0.03 0.11 3 9 0.01 -0.01 0.00 -0.17 -0.04 0.02 0.17 0.03 0.01 4 8 -0.00 -0.03 0.00 0.07 0.00 -0.03 0.09 0.04 0.13 5 7 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 6 7 0.03 0.01 0.03 -0.01 -0.02 -0.01 0.04 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.01 10 6 -0.02 0.03 0.01 0.01 0.02 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 -0.00 -0.04 0.00 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.03 -0.01 0.04 -0.05 -0.03 -0.02 0.01 -0.01 -0.15 13 6 -0.05 0.20 0.04 -0.05 -0.04 0.11 -0.17 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.04 0.10 -0.00 16 6 -0.05 0.22 0.04 0.01 -0.03 0.20 -0.05 -0.02 0.09 17 6 0.03 -0.17 -0.03 -0.07 -0.04 0.11 -0.10 -0.00 -0.14 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.06 -0.03 0.04 19 6 0.02 -0.15 -0.02 0.03 0.04 -0.19 -0.02 -0.02 0.07 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.24 -0.07 0.01 -0.12 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.01 0.04 -0.00 0.01 -0.01 0.02 0.03 0.05 23 6 -0.01 0.10 0.02 -0.06 0.04 -0.25 0.11 0.02 0.03 24 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.04 0.03 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.02 0.03 -0.05 28 6 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.05 30 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 0.00 -0.04 0.02 0.00 0.02 -0.00 -0.03 -0.00 0.07 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.03 -0.05 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.05 -0.07 0.12 0.04 -0.00 -0.59 34 1 -0.14 -0.02 0.00 -0.15 -0.09 -0.08 0.38 0.08 0.02 35 1 0.01 -0.08 -0.05 -0.00 -0.04 -0.02 0.02 -0.01 0.02 36 1 0.01 -0.08 -0.01 -0.01 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.02 0.04 0.00 0.01 0.03 38 1 -0.17 -0.09 -0.18 0.30 0.07 0.09 0.15 0.05 0.15 39 1 0.11 -0.55 -0.09 0.07 -0.04 0.24 -0.02 0.01 -0.07 40 1 0.09 -0.56 -0.10 -0.19 0.03 -0.39 -0.14 -0.03 -0.05 41 1 0.00 -0.01 -0.01 0.24 0.12 -0.32 -0.26 -0.03 -0.06 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.04 43 1 -0.01 0.01 0.06 0.01 0.03 -0.02 -0.04 0.08 0.10 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 46 1 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.04 47 1 -0.01 0.04 0.02 -0.00 -0.02 -0.00 0.05 -0.01 -0.04 48 1 0.02 0.05 -0.00 -0.01 -0.02 0.00 0.07 0.00 -0.05 37 38 39 A A A Frequencies -- 540.3442 564.3014 571.3704 Red. masses -- 8.6621 1.2054 6.4686 Frc consts -- 1.4901 0.2262 1.2442 IR Inten -- 11.7455 123.3970 2.8584 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.13 0.00 0.01 -0.01 0.00 -0.02 0.03 2 9 -0.01 -0.01 0.02 0.00 0.00 -0.04 0.00 0.01 -0.02 3 9 0.04 0.01 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.01 4 8 0.02 0.00 0.03 -0.03 0.00 -0.03 0.00 -0.01 -0.00 5 7 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 6 7 0.05 -0.01 0.03 0.00 0.00 0.01 -0.03 0.02 -0.03 7 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 9 7 0.27 0.09 -0.15 -0.01 0.01 -0.00 -0.07 -0.04 -0.13 10 6 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 0.00 0.01 0.02 13 6 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 14 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 15 6 0.01 0.04 -0.03 -0.00 -0.02 -0.00 -0.02 0.04 -0.00 16 6 -0.02 0.01 0.02 -0.04 0.01 -0.01 -0.00 -0.02 -0.01 17 6 -0.02 0.00 -0.03 0.04 -0.03 0.01 0.02 -0.00 0.02 18 6 -0.07 -0.05 0.11 0.00 0.01 0.01 -0.00 -0.04 -0.04 19 6 -0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.00 -0.02 0.03 0.01 0.02 0.02 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.06 0.00 0.13 0.01 -0.01 0.01 -0.02 0.05 -0.03 23 6 0.03 0.00 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.00 0.01 0.00 0.07 -0.11 0.07 25 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.25 -0.04 0.00 0.00 -0.01 -0.00 0.04 0.03 0.11 27 6 -0.17 -0.08 0.14 0.00 -0.00 -0.00 0.06 0.04 0.09 28 6 -0.25 -0.02 -0.03 -0.00 0.01 -0.00 -0.11 0.01 -0.18 29 6 -0.12 -0.06 0.15 -0.00 0.01 -0.01 -0.06 0.02 -0.21 30 6 0.08 0.03 -0.05 -0.00 0.01 0.00 -0.06 -0.09 -0.17 31 6 0.29 0.05 -0.06 0.01 -0.02 0.01 0.19 0.06 0.48 32 1 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.03 33 1 0.00 -0.00 -0.12 -0.00 0.00 0.00 -0.00 0.01 0.04 34 1 0.07 0.02 0.01 -0.00 -0.01 -0.03 -0.02 0.00 0.00 35 1 -0.01 -0.03 -0.02 0.01 0.02 0.02 0.00 -0.04 -0.03 36 1 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.02 -0.01 37 1 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 38 1 -0.00 -0.00 0.01 0.77 0.26 0.55 -0.03 -0.02 -0.04 39 1 -0.01 -0.00 -0.02 0.07 -0.01 0.05 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 -0.04 -0.06 -0.01 -0.01 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.04 0.01 0.02 0.05 0.01 0.01 42 1 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 43 1 0.04 0.03 0.14 -0.00 -0.02 0.01 0.01 0.06 -0.06 44 1 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 45 1 -0.16 -0.04 0.00 0.01 -0.02 -0.01 0.19 0.25 0.19 46 1 -0.12 -0.05 0.07 0.00 -0.02 -0.01 -0.06 0.17 0.29 47 1 -0.36 -0.09 0.14 0.00 -0.00 -0.01 -0.04 0.23 -0.25 48 1 -0.33 -0.08 0.13 -0.00 -0.01 -0.01 -0.24 0.16 -0.17 40 41 42 A A A Frequencies -- 574.7078 588.7882 616.7883 Red. masses -- 4.5663 4.4628 4.2294 Frc consts -- 0.8886 0.9115 0.9480 IR Inten -- 14.5693 17.3034 17.9240 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.02 0.00 -0.04 0.08 -0.02 -0.04 0.07 2 9 0.01 0.01 -0.05 0.03 0.04 -0.11 -0.05 -0.00 0.08 3 9 0.00 -0.01 0.03 0.02 -0.01 0.07 -0.00 -0.01 -0.06 4 8 0.01 -0.02 0.00 0.08 -0.04 0.02 -0.11 -0.09 0.03 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 -0.01 6 7 0.01 0.01 0.01 0.01 -0.06 -0.05 0.03 -0.01 -0.07 7 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 -0.04 8 7 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.02 9 7 0.05 -0.11 0.00 0.00 0.04 0.00 0.02 0.01 -0.00 10 6 -0.01 0.01 0.01 -0.04 0.05 -0.01 -0.01 0.02 0.09 11 6 0.03 0.03 -0.06 0.03 0.12 -0.14 0.07 0.02 -0.06 12 6 -0.00 0.01 0.01 -0.02 0.02 0.00 0.04 0.08 0.13 13 6 -0.01 -0.01 0.03 -0.06 -0.03 0.07 0.05 0.05 -0.06 14 6 -0.01 -0.03 -0.04 -0.01 -0.04 -0.06 0.00 -0.05 -0.06 15 6 -0.01 0.12 0.00 -0.03 0.22 -0.02 0.01 0.19 -0.02 16 6 -0.05 -0.02 -0.02 -0.14 -0.10 -0.03 0.16 -0.07 -0.02 17 6 0.04 -0.00 0.03 0.09 0.01 0.08 -0.08 -0.01 -0.09 18 6 0.02 -0.09 -0.01 0.01 -0.07 -0.04 0.02 -0.09 -0.04 19 6 -0.05 -0.01 0.01 -0.16 -0.01 0.02 0.15 0.03 -0.02 20 6 0.04 0.00 0.03 0.11 0.01 0.04 -0.10 -0.03 -0.04 21 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 22 6 -0.01 0.07 0.02 -0.01 0.03 -0.03 -0.02 0.03 -0.03 23 6 0.00 0.01 -0.00 0.02 0.02 -0.01 -0.04 0.09 0.04 24 6 -0.01 -0.13 -0.09 -0.02 0.09 0.04 -0.01 0.03 0.02 25 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 26 6 -0.04 0.09 -0.02 -0.01 -0.00 0.01 -0.03 0.02 0.02 27 6 -0.05 0.10 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 28 6 0.04 -0.06 0.05 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 29 6 0.03 -0.07 0.07 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 30 6 0.06 -0.23 -0.02 -0.02 0.12 0.03 -0.00 0.04 0.01 31 6 -0.12 0.33 -0.07 0.03 -0.10 -0.03 0.01 -0.01 -0.02 32 1 0.04 0.01 -0.06 0.05 0.07 -0.15 0.14 -0.07 -0.04 33 1 -0.00 0.01 0.02 -0.02 0.00 0.03 0.03 0.11 0.14 34 1 -0.01 0.01 0.00 -0.05 -0.00 -0.01 0.02 0.15 0.16 35 1 -0.02 -0.12 -0.10 -0.01 -0.26 -0.19 -0.02 -0.19 -0.16 36 1 -0.03 -0.02 0.02 -0.04 -0.09 0.03 -0.05 -0.02 0.03 37 1 -0.05 -0.02 0.03 -0.07 0.00 0.15 -0.07 -0.06 0.02 38 1 0.13 0.01 0.05 -0.11 -0.12 -0.28 0.41 0.07 0.31 39 1 0.06 0.00 0.05 0.14 0.01 0.13 -0.13 -0.01 -0.14 40 1 -0.07 0.00 -0.01 -0.27 0.05 -0.05 0.26 0.01 0.08 41 1 0.07 0.01 0.02 0.18 0.02 0.02 -0.17 -0.16 -0.04 42 1 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.10 -0.06 43 1 -0.03 0.11 0.03 -0.00 0.25 -0.05 -0.01 0.24 -0.05 44 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.03 0.03 45 1 -0.16 0.42 0.10 0.03 -0.23 -0.07 -0.02 -0.08 -0.02 46 1 -0.05 0.45 0.04 0.02 -0.22 -0.05 0.00 -0.07 -0.02 47 1 -0.04 0.21 0.22 0.02 -0.24 -0.09 -0.02 -0.13 -0.03 48 1 0.05 0.22 0.17 0.00 -0.21 -0.07 -0.01 -0.11 -0.03 43 44 45 A A A Frequencies -- 620.2983 635.2175 645.3439 Red. masses -- 5.5954 5.3586 3.6386 Frc consts -- 1.2685 1.2739 0.8928 IR Inten -- 1.6506 5.1795 11.5565 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.11 -0.06 0.00 0.11 -0.00 -0.01 -0.02 2 9 0.00 -0.06 -0.01 0.01 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.00 0.10 -0.02 0.03 -0.06 -0.03 -0.02 4 8 -0.01 0.03 0.03 0.04 0.00 -0.01 -0.00 0.05 0.03 5 7 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.04 -0.06 -0.03 6 7 0.05 0.03 -0.14 0.06 0.05 -0.12 -0.00 -0.00 0.00 7 7 0.02 0.05 0.04 -0.01 -0.01 -0.00 0.04 0.07 0.06 8 7 -0.03 -0.00 -0.02 0.00 0.00 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.01 -0.01 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 0.02 -0.12 -0.01 0.02 0.02 -0.00 -0.00 -0.11 -0.04 11 6 0.19 -0.03 0.06 0.14 0.03 0.02 0.02 -0.08 0.06 12 6 -0.01 -0.08 -0.09 0.00 0.01 -0.00 -0.03 -0.11 -0.13 13 6 0.01 -0.06 -0.02 -0.10 0.03 -0.00 0.05 0.01 0.02 14 6 0.00 0.04 0.04 0.02 0.04 0.06 -0.01 0.01 0.01 15 6 0.12 0.09 -0.02 0.17 -0.19 -0.08 -0.02 0.12 0.04 16 6 -0.05 0.31 0.05 -0.08 -0.13 0.01 0.05 0.01 -0.02 17 6 -0.01 -0.02 -0.02 -0.07 0.07 -0.03 0.03 0.11 0.06 18 6 -0.01 -0.02 -0.08 -0.03 0.14 -0.04 0.01 -0.08 -0.02 19 6 0.01 -0.00 0.00 -0.09 -0.08 0.03 0.06 -0.07 -0.04 20 6 -0.02 0.05 0.00 -0.03 -0.08 -0.09 0.07 -0.11 0.04 21 6 0.02 0.05 0.03 -0.01 -0.01 -0.00 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.03 -0.04 -0.08 -0.01 0.02 0.00 23 6 0.05 -0.26 -0.04 0.01 0.25 0.04 -0.08 0.23 0.04 24 6 -0.01 0.00 0.02 -0.00 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.02 26 6 -0.05 -0.01 0.05 -0.05 -0.06 0.06 0.00 0.02 -0.00 27 6 0.00 -0.00 0.03 0.03 -0.03 0.02 -0.01 0.01 0.00 28 6 -0.07 -0.02 0.00 -0.09 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.02 0.00 30 6 -0.00 0.01 -0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 31 6 0.02 0.01 -0.04 0.00 0.04 -0.05 0.00 -0.01 0.00 32 1 0.26 -0.04 0.11 0.18 0.04 0.06 0.03 -0.06 0.09 33 1 -0.00 -0.05 -0.23 0.00 -0.00 0.06 -0.03 -0.09 -0.27 34 1 0.12 -0.04 -0.03 -0.04 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.07 0.02 -0.04 -0.01 -0.01 -0.01 -0.04 0.12 0.05 36 1 -0.10 0.26 0.18 -0.02 0.11 0.14 -0.03 0.14 0.02 37 1 -0.12 -0.07 -0.14 -0.02 0.02 0.02 -0.03 -0.06 -0.17 38 1 0.02 0.06 0.21 0.01 -0.01 -0.07 -0.19 0.02 0.07 39 1 -0.02 0.05 -0.01 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.02 -0.04 0.00 -0.18 -0.25 -0.12 0.18 -0.32 -0.02 41 1 -0.11 0.39 0.07 -0.04 -0.47 -0.13 0.21 -0.47 -0.05 42 1 0.06 0.13 0.08 -0.02 -0.02 -0.02 0.11 0.20 0.14 43 1 0.02 0.11 -0.17 0.10 -0.28 -0.18 -0.05 0.18 0.02 44 1 -0.02 -0.02 -0.03 0.01 -0.00 0.00 -0.03 -0.03 -0.04 45 1 -0.03 -0.05 0.04 -0.05 0.05 0.09 0.00 -0.04 -0.02 46 1 0.00 -0.03 0.03 0.01 0.06 0.06 -0.00 -0.03 -0.02 47 1 -0.07 -0.06 -0.00 -0.11 0.14 0.07 0.02 -0.09 -0.03 48 1 -0.05 -0.04 -0.01 -0.06 0.14 0.03 0.01 -0.08 -0.02 46 47 48 A A A Frequencies -- 659.3208 682.6592 696.9893 Red. masses -- 7.4243 3.5928 4.1651 Frc consts -- 1.9015 0.9865 1.1922 IR Inten -- 0.4985 29.4455 6.6490 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.04 2 9 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.01 -0.00 0.01 0.02 0.03 -0.02 -0.03 -0.03 0.07 5 7 -0.00 -0.00 -0.00 0.16 0.13 0.15 -0.00 0.01 0.00 6 7 0.01 -0.04 0.08 -0.01 0.04 0.01 0.05 -0.16 -0.05 7 7 0.00 0.00 0.00 -0.08 -0.04 -0.04 0.06 0.05 0.04 8 7 -0.00 -0.00 -0.00 0.09 0.16 0.10 0.09 0.07 0.07 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 -0.01 0.00 -0.00 0.01 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.04 -0.00 -0.01 0.02 -0.06 0.05 -0.04 0.07 -0.06 12 6 -0.01 -0.00 -0.01 0.04 -0.08 -0.02 -0.07 -0.01 -0.08 13 6 0.02 0.01 0.00 0.00 -0.03 -0.00 0.04 0.01 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 15 6 -0.05 0.05 0.04 0.00 0.02 0.03 -0.02 0.09 -0.05 16 6 0.02 -0.00 -0.01 -0.02 0.03 0.01 0.06 0.02 -0.01 17 6 0.02 -0.01 0.01 0.00 0.03 0.01 0.07 0.01 0.01 18 6 0.00 -0.01 0.04 0.02 -0.08 -0.02 -0.05 0.26 0.05 19 6 0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.02 -0.02 -0.00 0.06 -0.00 0.07 21 6 0.00 0.00 0.00 -0.14 -0.10 -0.13 -0.04 -0.05 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.06 -0.01 23 6 -0.01 -0.01 -0.00 -0.00 0.03 0.00 -0.04 -0.01 0.00 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.06 -0.02 -0.05 -0.06 -0.09 -0.06 26 6 -0.16 -0.11 0.28 -0.01 0.02 0.01 0.02 -0.09 -0.04 27 6 0.36 0.04 0.04 0.00 0.02 0.01 -0.00 -0.08 -0.02 28 6 -0.30 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.06 0.02 29 6 0.20 0.11 -0.25 0.00 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.02 -0.06 -0.00 0.02 0.01 0.01 -0.09 -0.03 31 6 -0.14 0.06 -0.23 -0.00 -0.00 -0.00 0.01 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.02 -0.03 0.06 0.00 0.02 -0.05 33 1 -0.01 -0.00 -0.03 0.08 -0.21 -0.01 -0.05 -0.04 -0.26 34 1 0.01 0.00 0.00 0.03 -0.10 -0.04 0.08 0.04 -0.01 35 1 0.00 -0.01 -0.00 -0.02 0.09 0.04 0.02 -0.09 -0.04 36 1 0.00 -0.04 -0.04 -0.02 0.10 0.02 0.01 -0.09 -0.03 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 -0.01 -0.00 -0.00 -0.07 0.02 0.05 0.01 -0.03 0.02 39 1 0.01 -0.00 0.00 0.01 0.02 0.02 0.05 0.01 -0.00 40 1 0.04 0.04 0.02 -0.02 -0.10 -0.03 0.17 0.01 0.07 41 1 0.03 0.03 0.02 0.03 -0.06 -0.01 0.11 0.01 0.05 42 1 0.01 0.01 0.01 -0.47 -0.39 -0.40 -0.13 -0.17 -0.12 43 1 -0.07 0.01 0.13 -0.04 0.16 0.02 0.10 -0.41 -0.06 44 1 -0.00 -0.00 -0.00 -0.16 -0.15 -0.16 -0.21 -0.25 -0.20 45 1 -0.08 -0.10 0.28 -0.00 -0.02 -0.01 0.00 0.04 0.01 46 1 0.34 0.03 0.08 0.00 -0.01 -0.01 -0.02 0.01 0.01 47 1 -0.27 -0.01 -0.06 0.01 -0.08 -0.03 -0.03 0.28 0.10 48 1 0.14 0.11 -0.25 0.01 -0.08 -0.03 -0.06 0.26 0.10 49 50 51 A A A Frequencies -- 705.5407 723.8717 731.8654 Red. masses -- 4.4018 5.5963 4.4668 Frc consts -- 1.2910 1.7277 1.4096 IR Inten -- 19.0647 8.8952 6.6586 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 0.03 0.00 3 9 0.03 0.01 0.01 0.11 0.02 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 -0.01 0.02 0.02 -0.08 0.02 0.04 -0.04 5 7 -0.13 -0.10 -0.11 -0.03 -0.05 -0.04 0.00 -0.05 -0.01 6 7 -0.02 0.09 0.02 -0.07 -0.17 0.06 0.03 -0.03 -0.04 7 7 0.18 0.16 0.13 0.02 0.05 0.02 -0.02 0.04 0.02 8 7 0.13 0.09 0.11 0.00 0.03 0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.03 0.03 0.15 -0.04 0.03 0.03 -0.04 -0.02 11 6 0.01 0.00 0.00 0.12 -0.06 0.04 0.01 -0.13 0.09 12 6 -0.04 0.08 0.02 0.10 0.04 0.15 0.08 -0.12 -0.00 13 6 -0.02 0.04 0.01 0.00 -0.14 0.01 -0.06 0.31 0.06 14 6 0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.09 0.20 0.19 0.02 0.12 0.02 16 6 -0.01 -0.03 -0.00 -0.08 0.10 0.02 0.03 -0.25 -0.04 17 6 -0.03 -0.02 -0.01 -0.14 0.01 0.04 0.00 -0.09 -0.01 18 6 0.02 -0.12 -0.02 -0.08 0.12 -0.00 0.01 0.03 -0.00 19 6 -0.02 0.01 0.01 -0.05 -0.05 -0.00 -0.03 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.06 -0.10 -0.03 0.12 0.01 21 6 -0.01 -0.05 -0.00 0.00 0.01 -0.01 -0.00 0.04 -0.02 22 6 -0.00 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.03 -0.02 23 6 0.02 -0.02 -0.00 0.04 0.06 0.00 0.03 -0.11 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.06 0.03 0.00 0.06 0.01 25 6 -0.13 -0.18 -0.12 -0.04 -0.01 -0.02 -0.04 0.03 -0.01 26 6 -0.01 0.04 0.02 0.04 -0.05 -0.04 0.00 -0.04 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.06 0.00 -0.01 -0.04 -0.02 28 6 -0.00 -0.03 -0.01 0.03 0.06 -0.00 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.01 0.01 0.05 0.02 -0.02 0.03 0.01 30 6 -0.01 0.05 0.02 0.02 -0.07 -0.03 0.00 -0.06 -0.02 31 6 -0.00 -0.01 -0.01 -0.02 0.01 0.03 0.01 0.02 0.00 32 1 -0.01 0.01 -0.01 0.02 -0.05 -0.04 0.05 -0.08 0.15 33 1 -0.08 0.21 0.09 0.05 0.15 0.37 0.06 -0.10 0.10 34 1 -0.06 0.08 0.01 -0.08 0.02 0.08 -0.00 -0.18 -0.06 35 1 0.01 -0.01 -0.00 -0.11 -0.05 -0.14 -0.03 0.19 0.11 36 1 0.01 -0.02 -0.00 -0.12 0.20 0.17 -0.01 0.14 -0.01 37 1 0.02 0.01 0.02 -0.11 -0.14 -0.21 0.01 -0.11 -0.27 38 1 -0.03 -0.02 -0.08 -0.01 0.03 0.03 -0.08 0.04 0.04 39 1 -0.03 -0.06 -0.01 -0.16 0.12 0.06 0.07 -0.40 -0.06 40 1 -0.06 0.06 -0.01 -0.13 -0.21 -0.13 -0.12 0.41 0.06 41 1 -0.06 0.02 -0.02 -0.15 -0.02 -0.07 -0.01 -0.05 -0.02 42 1 -0.00 -0.11 -0.04 0.02 0.03 0.00 -0.02 0.08 -0.00 43 1 -0.03 0.16 0.02 -0.03 -0.03 0.00 -0.03 0.17 0.00 44 1 -0.42 -0.48 -0.37 -0.08 -0.05 -0.06 -0.03 0.01 -0.04 45 1 -0.01 -0.01 -0.00 0.07 -0.03 -0.03 -0.01 -0.08 -0.02 46 1 0.00 0.01 -0.00 0.03 -0.05 -0.00 -0.01 -0.07 -0.01 47 1 0.01 -0.13 -0.04 0.02 0.19 0.03 -0.02 0.09 0.04 48 1 0.03 -0.13 -0.05 -0.02 0.18 0.06 -0.03 0.11 0.04 52 53 54 A A A Frequencies -- 746.4816 761.0045 781.6722 Red. masses -- 2.3345 7.0765 4.6571 Frc consts -- 0.7664 2.4146 1.6766 IR Inten -- 16.5329 1.4811 12.4004 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.03 -0.04 -0.02 0.02 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.05 -0.06 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.02 0.07 0.00 6 7 -0.00 0.07 0.00 0.02 0.03 -0.02 0.06 -0.03 0.01 7 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.05 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.06 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.11 0.04 -0.05 10 6 -0.01 0.02 0.00 -0.04 0.00 -0.02 0.00 0.03 -0.01 11 6 -0.03 0.00 -0.00 -0.07 0.05 -0.04 -0.10 -0.14 0.11 12 6 -0.02 0.03 -0.01 -0.03 -0.07 -0.08 -0.10 0.18 -0.03 13 6 0.01 -0.04 -0.01 0.03 -0.01 0.17 0.01 -0.04 0.00 14 6 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.08 -0.04 15 6 0.01 -0.05 -0.03 0.00 -0.04 -0.08 -0.00 0.09 0.01 16 6 -0.01 0.03 0.01 0.08 0.01 -0.05 -0.01 0.02 0.00 17 6 0.01 0.01 -0.01 -0.31 -0.14 0.39 -0.02 -0.01 0.03 18 6 0.03 -0.09 -0.01 0.02 -0.02 0.01 0.10 0.10 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.06 -0.13 -0.01 -0.00 -0.01 20 6 0.01 -0.01 0.00 -0.15 -0.03 -0.00 0.00 -0.02 0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.04 0.04 22 6 0.02 -0.07 -0.01 0.00 0.00 0.02 0.05 -0.03 -0.05 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.15 0.05 0.00 0.01 0.00 0.12 -0.02 -0.07 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.05 -0.04 0.02 26 6 0.01 -0.06 -0.01 -0.01 -0.00 0.00 0.01 -0.04 0.17 27 6 0.01 -0.08 -0.03 -0.00 -0.00 -0.01 -0.14 0.03 -0.10 28 6 -0.01 0.08 0.03 -0.01 0.00 0.00 0.00 -0.07 0.12 29 6 -0.02 0.08 0.02 -0.00 0.01 -0.00 -0.10 -0.01 -0.09 30 6 0.02 -0.16 -0.06 0.00 -0.01 -0.00 -0.07 0.03 0.04 31 6 -0.00 0.05 0.01 0.00 0.01 -0.00 0.08 0.01 -0.04 32 1 -0.03 0.02 0.01 -0.04 0.04 -0.02 -0.07 -0.05 0.19 33 1 -0.02 0.03 -0.01 -0.01 -0.13 -0.16 -0.12 0.20 0.06 34 1 -0.02 0.04 -0.00 0.04 -0.08 -0.07 -0.15 0.19 -0.04 35 1 0.03 0.03 0.04 0.05 0.00 0.05 0.03 0.25 0.18 36 1 0.03 -0.05 -0.06 0.05 -0.12 -0.09 0.07 -0.04 -0.26 37 1 0.03 0.03 0.03 0.05 0.09 0.15 0.10 -0.12 -0.30 38 1 0.00 -0.01 -0.03 0.07 0.00 0.06 -0.05 0.03 -0.07 39 1 0.00 0.06 -0.00 -0.29 -0.12 0.42 -0.03 0.07 0.05 40 1 0.01 -0.05 -0.00 0.26 0.07 -0.07 -0.01 -0.04 -0.02 41 1 0.00 0.02 0.01 0.09 0.04 -0.07 0.01 0.06 0.01 42 1 0.01 -0.02 0.01 -0.03 0.01 -0.01 0.03 -0.11 0.02 43 1 -0.14 0.76 0.09 0.00 0.03 0.02 -0.03 0.16 0.01 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.05 -0.02 0.04 45 1 0.02 -0.32 -0.10 -0.01 -0.03 -0.01 -0.19 0.03 0.20 46 1 0.03 -0.26 -0.08 0.00 -0.02 -0.02 -0.26 0.06 0.10 47 1 -0.02 0.14 0.05 -0.01 -0.00 0.01 0.05 -0.02 0.05 48 1 -0.03 0.19 0.06 0.00 0.01 -0.00 -0.01 0.02 -0.08 55 56 57 A A A Frequencies -- 786.6913 787.8293 795.6133 Red. masses -- 4.8223 3.9052 1.7700 Frc consts -- 1.7584 1.4281 0.6601 IR Inten -- 9.6651 12.2954 43.7717 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 -0.03 0.01 -0.07 0.00 0.01 0.00 2 9 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.03 -0.00 -0.03 -0.04 0.07 -0.01 -0.01 0.01 5 7 0.01 -0.13 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.00 6 7 0.03 0.00 0.03 -0.08 -0.02 0.15 -0.00 -0.02 -0.00 7 7 -0.02 0.09 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.00 8 7 -0.06 0.09 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 9 7 0.08 0.02 -0.04 0.06 0.02 -0.03 -0.01 0.00 0.01 10 6 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.15 0.08 -0.08 0.18 0.10 -0.07 0.01 0.03 -0.02 12 6 0.22 -0.21 0.16 -0.05 -0.03 -0.08 0.02 -0.03 0.01 13 6 0.01 -0.08 -0.03 -0.02 0.07 0.01 -0.00 -0.00 -0.00 14 6 -0.04 0.06 0.03 0.04 0.05 0.00 0.00 0.02 0.01 15 6 -0.04 -0.01 -0.07 -0.02 -0.11 0.20 -0.00 -0.01 -0.00 16 6 -0.02 0.04 0.01 0.02 -0.04 -0.01 0.00 0.00 -0.00 17 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.09 0.01 -0.00 0.02 0.01 -0.08 -0.03 0.12 0.02 19 6 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 20 6 0.01 -0.03 -0.02 -0.00 0.03 0.01 0.00 0.00 0.00 21 6 0.01 0.05 -0.07 -0.00 -0.00 0.01 0.00 0.01 -0.01 22 6 0.03 0.03 -0.01 0.02 0.01 -0.10 0.04 -0.15 -0.02 23 6 -0.01 0.03 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 0.09 0.03 -0.04 0.07 0.04 -0.03 0.00 -0.09 -0.03 25 6 -0.09 0.06 -0.02 0.01 -0.00 0.00 -0.01 0.01 -0.00 26 6 0.01 -0.04 0.13 0.03 -0.03 0.12 0.00 0.02 -0.01 27 6 -0.10 0.01 -0.08 -0.08 0.01 -0.05 0.01 0.01 0.02 28 6 0.00 -0.03 0.10 0.02 -0.01 0.08 0.01 -0.04 -0.03 29 6 -0.07 0.02 -0.07 -0.07 0.02 -0.05 0.01 -0.05 -0.00 30 6 -0.05 -0.02 0.02 -0.04 -0.03 0.01 -0.01 0.08 0.02 31 6 0.06 0.02 -0.03 0.05 0.02 -0.01 -0.00 -0.03 -0.00 32 1 -0.16 0.15 -0.06 0.07 -0.07 -0.26 0.00 0.02 -0.03 33 1 0.21 -0.19 0.17 -0.03 -0.08 -0.20 0.02 -0.04 -0.01 34 1 0.17 -0.24 0.13 0.04 -0.01 -0.04 0.03 -0.04 0.01 35 1 0.08 0.04 0.12 -0.09 -0.35 -0.33 0.00 -0.04 -0.02 36 1 0.08 -0.18 -0.15 -0.15 0.13 0.38 -0.00 -0.01 0.03 37 1 0.08 0.18 0.26 -0.17 0.02 0.18 -0.01 0.04 0.08 38 1 0.00 -0.02 0.01 0.07 -0.02 0.06 0.01 -0.01 0.01 39 1 -0.03 0.17 -0.02 0.04 -0.16 -0.02 0.00 0.00 -0.00 40 1 -0.01 -0.08 -0.01 0.04 0.08 0.03 0.01 0.00 0.00 41 1 -0.05 0.12 0.02 0.03 -0.13 -0.02 -0.00 -0.00 0.00 42 1 -0.00 0.18 -0.01 -0.02 -0.02 -0.01 -0.00 0.02 -0.00 43 1 0.02 -0.13 0.00 -0.04 0.05 -0.05 -0.17 0.86 0.11 44 1 -0.10 0.02 -0.07 0.02 0.01 0.01 -0.01 0.00 -0.01 45 1 -0.13 -0.09 0.11 -0.07 -0.11 0.09 -0.02 0.23 0.07 46 1 -0.18 -0.07 0.03 -0.15 -0.10 0.05 -0.01 0.26 0.08 47 1 0.05 -0.01 0.04 0.08 -0.01 0.01 -0.00 0.03 -0.00 48 1 0.01 0.02 -0.07 -0.01 0.00 -0.06 -0.01 0.05 0.03 58 59 60 A A A Frequencies -- 851.7897 860.6387 863.1062 Red. masses -- 1.4089 1.4331 1.4238 Frc consts -- 0.6023 0.6254 0.6249 IR Inten -- 5.5683 60.9190 18.0437 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.04 -0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 17 6 0.02 -0.08 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 -0.01 19 6 -0.01 0.07 0.01 0.03 -0.14 -0.03 0.00 -0.01 -0.00 20 6 0.02 -0.10 -0.01 0.01 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.03 0.01 -0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.01 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 36 1 -0.02 0.04 0.04 -0.01 0.01 0.02 -0.00 0.01 0.01 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 38 1 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 39 1 -0.09 0.45 0.07 -0.02 0.09 0.02 -0.00 0.01 0.00 40 1 0.08 -0.41 -0.07 -0.16 0.87 0.15 -0.01 0.03 0.01 41 1 -0.13 0.72 0.13 -0.07 0.37 0.07 -0.01 0.03 0.01 42 1 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.07 0.01 0.02 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.09 0.63 0.24 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.18 -0.06 47 1 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.07 0.60 0.21 48 1 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.03 -0.17 -0.07 61 62 63 A A A Frequencies -- 882.3386 886.5594 886.8453 Red. masses -- 3.3606 1.6452 1.5171 Frc consts -- 1.5415 0.7619 0.7030 IR Inten -- 27.7199 36.1742 5.8608 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.02 -0.01 -0.03 -0.01 -0.00 0.02 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 0.02 0.02 6 7 0.03 -0.01 0.07 0.00 0.01 0.02 -0.00 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 7 0.00 0.01 0.00 0.01 0.01 0.01 0.03 0.02 0.02 9 7 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 11 6 -0.05 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 15 6 0.02 -0.00 0.06 0.00 -0.01 0.02 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.10 0.07 -0.05 0.04 -0.05 -0.03 -0.03 0.02 0.02 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.01 -0.01 -0.02 -0.05 -0.06 -0.05 -0.10 -0.10 -0.08 22 6 0.27 0.06 -0.07 0.06 0.04 -0.02 -0.05 -0.02 0.02 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.03 -0.04 -0.03 -0.00 0.09 0.03 0.00 -0.05 -0.01 25 6 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 26 6 -0.04 0.01 -0.06 -0.01 -0.02 -0.02 0.01 0.01 0.01 27 6 0.03 0.04 0.11 0.02 -0.08 -0.00 -0.01 0.04 -0.00 28 6 -0.09 -0.01 -0.07 -0.03 -0.01 -0.02 0.02 0.00 0.02 29 6 -0.00 0.03 0.14 0.01 -0.10 -0.00 -0.01 0.05 -0.01 30 6 0.03 -0.03 -0.03 -0.00 0.06 0.02 -0.00 -0.03 -0.01 31 6 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 32 1 -0.07 0.03 -0.01 -0.02 0.01 -0.00 0.02 -0.01 0.01 33 1 0.01 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 34 1 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.01 35 1 0.02 0.03 0.04 0.00 0.00 0.01 -0.01 -0.00 -0.01 36 1 0.03 -0.07 -0.09 0.00 -0.02 -0.02 -0.01 0.02 0.02 37 1 0.03 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 39 1 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 40 1 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.00 41 1 0.02 -0.07 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 42 1 0.07 0.08 0.06 0.27 0.32 0.27 0.48 0.56 0.48 43 1 0.45 0.14 -0.21 0.12 -0.05 -0.07 -0.09 0.02 0.05 44 1 0.00 0.01 0.01 0.04 0.05 0.04 0.07 0.09 0.07 45 1 0.03 0.11 -0.04 -0.00 0.08 0.01 -0.00 -0.04 -0.00 46 1 0.11 -0.41 -0.06 -0.05 0.47 0.17 0.02 -0.22 -0.08 47 1 -0.16 0.07 0.04 -0.05 0.08 0.03 0.04 -0.05 -0.02 48 1 -0.03 -0.52 -0.05 -0.11 0.58 0.23 0.06 -0.27 -0.12 64 65 66 A A A Frequencies -- 928.8113 931.4893 939.6933 Red. masses -- 1.4093 5.1558 2.3384 Frc consts -- 0.7163 2.6357 1.2166 IR Inten -- 4.8811 3.1878 7.6067 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.14 0.01 -0.23 -0.01 0.00 -0.01 7 7 0.03 0.02 0.01 -0.00 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.12 -0.03 -0.03 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.01 0.02 0.01 0.01 -0.04 -0.11 -0.04 0.20 13 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.02 0.02 0.02 0.04 15 6 0.00 -0.00 0.00 -0.03 0.00 -0.06 0.00 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 18 6 0.00 0.00 -0.00 -0.16 -0.06 0.09 -0.01 -0.01 0.00 19 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.04 22 6 -0.01 -0.00 -0.01 0.32 0.04 0.26 0.02 0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.03 -0.01 -0.00 0.00 25 6 -0.10 -0.11 -0.09 -0.01 -0.01 -0.01 0.01 0.02 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.07 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.11 -0.03 0.08 0.01 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.04 -0.13 0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.01 -0.11 -0.08 0.04 -0.10 -0.03 33 1 -0.01 0.00 -0.05 -0.00 0.02 0.07 -0.08 0.01 -0.45 34 1 0.05 0.03 0.06 -0.07 -0.03 -0.09 0.41 0.27 0.52 35 1 -0.00 0.01 0.00 -0.04 -0.11 -0.13 -0.05 0.01 -0.03 36 1 -0.00 0.01 0.00 -0.06 0.11 0.21 -0.04 0.13 0.14 37 1 -0.00 -0.00 -0.01 -0.09 -0.00 0.06 -0.05 -0.04 -0.06 38 1 0.01 0.00 -0.02 -0.04 -0.01 0.04 0.10 0.04 -0.13 39 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.07 0.01 0.02 41 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.11 -0.09 -0.02 -0.00 0.01 0.10 -0.03 -0.02 43 1 -0.01 -0.00 -0.00 0.62 0.09 0.04 0.04 0.01 0.00 44 1 0.54 0.60 0.52 0.07 0.06 0.05 -0.16 -0.09 -0.05 45 1 -0.00 -0.00 -0.00 0.08 0.01 0.08 0.01 -0.00 0.01 46 1 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.15 0.10 0.04 0.01 0.01 0.00 48 1 -0.00 -0.00 0.00 0.10 0.09 -0.12 0.01 0.01 -0.01 67 68 69 A A A Frequencies -- 983.1557 988.5591 992.6470 Red. masses -- 3.6003 2.3412 1.3370 Frc consts -- 2.0504 1.3480 0.7762 IR Inten -- 6.8105 11.6532 0.0565 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.00 -0.00 0.00 5 7 -0.05 0.03 0.07 -0.03 -0.03 0.04 0.00 0.00 -0.00 6 7 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 7 7 -0.10 0.07 0.02 -0.07 0.06 0.02 0.00 -0.00 -0.00 8 7 0.22 -0.14 -0.08 0.13 -0.07 -0.06 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.07 -0.14 0.00 -0.07 0.11 -0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.05 -0.07 0.03 0.04 0.05 0.00 0.00 -0.00 12 6 -0.03 0.01 0.03 0.02 -0.04 0.03 -0.00 0.00 0.00 13 6 0.02 0.03 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 14 6 -0.01 0.10 0.05 0.01 -0.07 -0.03 -0.00 -0.00 -0.00 15 6 -0.04 0.02 -0.05 0.03 -0.01 0.04 0.00 0.00 -0.00 16 6 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 17 6 -0.01 0.06 0.01 0.02 -0.10 -0.01 -0.00 0.01 0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 19 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.00 -0.05 -0.02 -0.00 0.07 0.04 0.00 -0.00 -0.00 21 6 -0.02 -0.08 0.12 0.01 -0.04 0.06 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.02 0.13 -0.13 -0.03 0.09 -0.09 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.11 0.04 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 28 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.12 -0.04 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.04 -0.21 -0.16 0.04 0.15 0.12 0.00 0.01 0.01 33 1 -0.06 0.09 0.00 0.03 -0.08 -0.04 -0.00 0.00 0.00 34 1 0.03 0.09 0.08 0.07 -0.12 0.01 -0.00 0.00 0.00 35 1 0.03 -0.10 -0.02 -0.03 0.08 0.01 0.00 0.01 0.01 36 1 -0.02 -0.04 0.12 0.01 0.05 -0.07 0.00 -0.00 -0.01 37 1 -0.05 0.18 0.33 0.03 -0.14 -0.26 0.00 0.00 -0.00 38 1 -0.14 0.01 0.21 0.07 -0.02 -0.16 0.00 0.00 0.00 39 1 0.07 -0.42 -0.08 -0.14 0.63 0.09 0.01 -0.04 -0.00 40 1 -0.04 -0.05 -0.03 0.01 0.07 -0.00 0.00 -0.00 0.00 41 1 -0.09 0.30 0.05 0.12 -0.41 -0.05 -0.01 0.03 0.00 42 1 -0.24 0.09 0.12 -0.17 0.08 0.05 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.01 44 1 -0.15 0.21 -0.04 -0.11 0.14 -0.04 0.00 -0.00 0.00 45 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.60 -0.22 46 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.08 -0.03 47 1 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.09 0.69 0.24 48 1 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.08 0.03 70 71 72 A A A Frequencies -- 996.8352 1003.2124 1016.7195 Red. masses -- 1.7838 2.2759 1.3416 Frc consts -- 1.0444 1.3495 0.8171 IR Inten -- 16.5646 26.0375 0.4137 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.01 -0.00 0.03 0.03 -0.00 0.06 -0.00 -0.00 -0.00 3 9 0.03 0.00 0.01 0.07 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.04 -0.07 0.01 0.03 0.02 0.00 0.00 -0.00 0.00 11 6 -0.03 -0.07 -0.04 0.02 0.06 0.02 0.00 0.00 0.00 12 6 -0.02 0.02 -0.02 -0.03 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.03 0.04 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.08 0.04 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 0.01 -0.10 -0.03 -0.03 0.05 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.01 -0.08 -0.05 0.03 -0.17 -0.00 -0.00 0.00 20 6 -0.02 0.04 0.09 -0.01 -0.07 0.18 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.02 0.00 -0.01 -0.04 -0.00 -0.03 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.01 -0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.12 -0.05 28 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.10 0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.03 -0.26 -0.15 -0.01 0.25 0.11 -0.00 0.01 0.00 33 1 -0.03 0.05 0.01 -0.03 -0.01 -0.15 -0.00 -0.00 -0.01 34 1 -0.03 0.07 0.00 0.11 -0.01 0.07 0.00 0.00 0.00 35 1 0.01 -0.11 -0.06 0.02 0.08 0.06 0.00 -0.00 0.00 36 1 -0.04 0.01 0.16 0.05 -0.07 -0.18 0.00 -0.01 -0.01 37 1 -0.07 0.12 0.26 0.07 -0.04 -0.12 0.00 0.00 0.00 38 1 -0.10 0.00 0.09 0.06 -0.00 0.01 0.00 0.00 0.00 39 1 -0.28 0.61 -0.05 -0.21 -0.35 -0.33 -0.00 0.00 0.00 40 1 -0.20 0.07 -0.20 -0.34 -0.01 -0.46 0.00 0.00 0.00 41 1 0.04 -0.36 0.03 -0.12 0.14 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 43 1 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.03 -0.03 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 45 1 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.02 -0.08 -0.02 46 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.71 0.20 47 1 -0.03 0.03 0.00 0.02 -0.01 0.00 -0.00 0.08 0.01 48 1 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.09 -0.59 -0.19 73 74 75 A A A Frequencies -- 1022.4456 1038.9749 1052.0846 Red. masses -- 2.4784 2.9126 2.2956 Frc consts -- 1.5265 1.8525 1.4971 IR Inten -- 25.5988 6.6436 49.2761 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 -0.00 0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.00 -0.03 -0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 0.01 -0.06 0.01 0.00 -0.01 -0.04 -0.00 0.05 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.09 0.05 0.02 0.01 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 0.00 0.01 0.02 0.02 -0.05 -0.03 0.15 12 6 -0.12 -0.06 -0.00 -0.02 -0.02 -0.00 -0.02 -0.04 -0.03 13 6 0.09 0.07 0.03 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.08 -0.02 -0.06 0.00 -0.01 -0.02 -0.02 0.04 -0.12 15 6 0.03 0.01 0.04 -0.00 -0.00 0.01 0.08 0.01 0.12 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 19 6 -0.07 -0.03 0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.18 -0.01 0.00 -0.01 27 6 0.01 0.00 0.01 -0.11 0.05 -0.15 0.01 -0.00 0.01 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 -0.00 -0.00 0.00 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.01 -0.00 -0.00 30 6 -0.01 -0.00 0.00 0.05 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 0.36 0.12 -0.03 0.05 0.01 -0.04 -0.41 -0.06 33 1 -0.14 0.07 -0.33 -0.02 -0.01 -0.07 0.01 -0.11 -0.10 34 1 0.24 0.07 0.18 0.05 -0.02 0.02 0.03 -0.07 -0.03 35 1 0.12 0.06 0.16 -0.00 -0.01 -0.02 0.12 -0.40 -0.24 36 1 0.11 -0.29 -0.38 -0.00 -0.00 -0.01 0.01 -0.37 -0.07 37 1 0.16 0.14 0.12 0.00 -0.02 -0.03 -0.06 0.20 0.44 38 1 -0.10 -0.01 0.15 0.01 -0.00 -0.01 0.04 0.03 -0.10 39 1 -0.04 0.25 0.05 -0.01 -0.00 -0.01 0.01 -0.07 -0.02 40 1 -0.04 0.00 0.13 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.07 -0.14 -0.00 0.00 -0.01 -0.06 0.00 0.01 42 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.00 -0.03 43 1 0.04 0.01 -0.03 -0.06 -0.02 0.10 -0.12 -0.04 0.11 44 1 -0.06 0.01 0.04 -0.02 0.01 0.01 0.06 -0.01 -0.05 45 1 -0.01 0.01 -0.00 0.41 -0.03 0.20 -0.06 -0.01 -0.02 46 1 0.00 -0.03 0.01 0.06 0.09 -0.45 0.00 -0.01 0.02 47 1 0.02 -0.01 0.02 0.04 0.15 -0.40 -0.01 -0.01 0.02 48 1 -0.02 0.02 -0.02 0.37 0.03 0.23 -0.03 -0.00 -0.00 76 77 78 A A A Frequencies -- 1064.6639 1081.7298 1092.3672 Red. masses -- 3.5996 2.5033 2.3896 Frc consts -- 2.4040 1.7259 1.6800 IR Inten -- 31.5006 36.8436 51.6038 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 -0.00 -0.02 -0.04 -0.02 0.03 -0.00 0.01 -0.02 5 7 0.06 -0.01 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 6 7 0.00 -0.00 0.03 -0.04 -0.00 -0.05 0.06 -0.01 0.15 7 7 -0.18 -0.07 0.28 -0.05 -0.01 0.07 -0.02 0.00 0.02 8 7 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.12 -0.04 0.07 0.11 0.02 -0.00 0.13 0.09 11 6 0.04 0.05 -0.03 -0.04 -0.02 -0.01 0.01 -0.07 0.01 12 6 -0.03 0.08 0.01 -0.08 -0.04 -0.01 -0.03 -0.04 -0.03 13 6 -0.05 0.02 0.00 0.13 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.04 -0.01 0.00 0.09 -0.03 0.04 0.01 0.02 0.02 15 6 0.01 -0.01 0.00 -0.07 -0.00 -0.06 -0.03 0.02 -0.12 16 6 -0.00 -0.01 0.01 0.01 0.01 -0.05 0.00 0.01 -0.02 17 6 0.01 -0.01 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 18 6 -0.04 -0.01 0.00 0.08 0.01 -0.00 -0.06 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.09 -0.02 0.06 -0.05 -0.01 0.03 20 6 0.01 0.00 0.02 -0.01 0.01 -0.07 -0.02 0.00 -0.04 21 6 0.16 -0.03 -0.14 0.07 -0.01 -0.07 0.02 -0.00 -0.02 22 6 -0.00 0.00 -0.01 0.03 0.00 0.03 -0.04 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.02 -0.04 -0.09 -0.03 0.04 25 6 -0.05 0.05 -0.02 -0.02 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.02 27 6 -0.01 0.00 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.02 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.08 0.19 0.09 -0.19 0.03 -0.10 0.20 -0.25 0.08 33 1 -0.04 0.09 0.05 -0.09 0.04 -0.25 -0.02 -0.06 -0.15 34 1 -0.16 0.37 0.10 0.16 -0.07 0.06 0.09 -0.14 -0.04 35 1 0.04 0.10 0.13 -0.13 0.02 -0.13 0.01 -0.02 0.01 36 1 0.05 -0.07 -0.17 -0.09 0.30 0.30 -0.01 0.01 0.05 37 1 0.09 0.05 0.00 -0.11 -0.20 -0.25 -0.02 0.02 0.06 38 1 -0.10 -0.00 0.15 0.10 -0.01 -0.11 0.11 0.01 -0.17 39 1 0.00 0.09 0.03 -0.11 -0.07 -0.09 -0.05 -0.07 -0.07 40 1 0.04 0.01 -0.00 -0.10 -0.03 0.05 -0.06 -0.02 0.01 41 1 0.02 -0.02 0.02 0.12 0.06 -0.11 0.01 0.02 -0.05 42 1 0.36 -0.18 -0.16 0.18 -0.08 -0.06 0.05 -0.01 -0.02 43 1 0.11 0.04 -0.10 -0.27 -0.09 0.28 0.49 0.17 -0.52 44 1 0.37 -0.10 -0.24 0.09 -0.02 -0.07 0.02 -0.00 -0.02 45 1 0.08 0.01 0.03 -0.18 -0.02 -0.05 0.24 0.04 0.05 46 1 0.01 0.02 -0.06 -0.03 -0.04 0.13 -0.00 0.03 -0.09 47 1 0.03 0.01 -0.04 -0.07 -0.02 0.05 0.04 0.00 -0.01 48 1 0.05 0.01 -0.00 -0.11 -0.03 0.02 0.15 0.03 -0.04 79 80 81 A A A Frequencies -- 1126.1689 1138.5295 1146.8011 Red. masses -- 1.7133 1.6766 1.4558 Frc consts -- 1.2803 1.2804 1.1280 IR Inten -- 27.6586 15.0933 15.0774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.05 0.01 -0.02 -0.04 -0.01 0.01 -0.04 -0.01 -0.03 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.04 -0.09 -0.05 0.06 0.02 -0.02 0.03 0.01 11 6 -0.05 0.01 0.02 0.11 -0.08 -0.08 0.07 -0.05 -0.05 12 6 0.03 0.03 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 13 6 0.02 0.02 -0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 14 6 0.02 0.01 -0.02 -0.09 0.02 0.05 -0.05 0.01 0.03 15 6 0.06 -0.01 0.07 -0.01 0.01 0.00 -0.01 0.01 0.02 16 6 0.01 0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.08 -0.02 0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 18 6 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.00 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.06 0.01 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 21 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.04 0.01 0.02 0.01 -0.00 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.02 -0.00 0.01 -0.03 0.04 0.00 0.02 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.02 -0.01 0.03 0.04 0.02 -0.05 27 6 -0.01 0.00 -0.01 0.04 0.01 0.00 -0.06 -0.01 0.01 28 6 0.01 -0.00 0.00 0.04 0.01 -0.00 -0.07 -0.01 -0.01 29 6 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.04 0.02 -0.03 30 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.17 0.01 -0.08 0.29 -0.15 0.04 0.12 -0.07 -0.02 33 1 0.04 0.01 0.07 0.02 -0.05 -0.01 0.00 -0.01 -0.01 34 1 -0.05 0.06 0.02 -0.02 -0.04 -0.03 0.00 -0.03 -0.01 35 1 -0.02 -0.08 -0.09 0.10 0.17 0.30 0.06 0.11 0.18 36 1 -0.02 -0.01 0.05 0.07 -0.13 -0.23 0.04 -0.07 -0.14 37 1 -0.05 -0.01 0.02 0.15 0.14 0.12 0.09 0.08 0.06 38 1 -0.03 -0.00 0.08 0.11 0.01 -0.14 0.07 0.00 -0.09 39 1 -0.30 -0.05 -0.18 -0.14 -0.04 -0.11 -0.04 -0.02 -0.04 40 1 0.09 -0.02 0.20 0.04 -0.01 0.07 0.01 -0.00 0.02 41 1 0.75 0.19 -0.21 0.30 0.08 -0.08 0.10 0.02 -0.02 42 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 43 1 0.11 0.05 -0.13 -0.17 -0.08 0.20 -0.10 -0.03 0.10 44 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 45 1 0.09 0.01 0.01 -0.27 -0.04 0.02 0.34 0.04 -0.04 46 1 -0.00 0.01 -0.03 0.18 0.08 -0.19 -0.32 -0.16 0.40 47 1 -0.00 -0.01 0.02 0.17 0.09 -0.20 -0.28 -0.13 0.29 48 1 0.07 0.01 -0.01 -0.30 -0.05 0.02 0.44 0.06 -0.01 82 83 84 A A A Frequencies -- 1153.5468 1177.6200 1187.9900 Red. masses -- 2.5829 1.7341 1.6009 Frc consts -- 2.0250 1.4169 1.3312 IR Inten -- 32.8192 59.7147 30.9448 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.01 0.00 -0.02 3 9 -0.02 -0.00 -0.01 0.07 0.01 0.03 -0.01 -0.00 -0.00 4 8 -0.05 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.01 0.02 5 7 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.05 0.02 0.06 6 7 0.09 0.03 -0.06 0.00 0.00 -0.00 -0.03 -0.01 0.03 7 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.04 8 7 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.03 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.04 0.08 -0.12 0.02 0.00 0.02 0.04 0.01 -0.06 11 6 -0.04 -0.12 -0.11 0.00 -0.01 -0.02 0.02 -0.00 0.07 12 6 -0.03 0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 13 6 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.08 -0.01 -0.01 14 6 -0.04 0.03 0.08 -0.00 -0.00 0.01 0.00 0.02 -0.04 15 6 0.10 0.02 0.16 0.00 0.00 0.01 -0.03 0.00 -0.06 16 6 0.01 -0.00 0.02 -0.10 -0.00 -0.09 0.00 -0.01 0.04 17 6 0.03 0.00 0.02 0.04 0.00 0.01 -0.02 -0.00 -0.02 18 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.00 -0.03 0.01 -0.08 0.04 0.01 -0.00 20 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.02 0.03 0.00 0.03 21 6 0.04 -0.01 -0.03 0.00 -0.01 0.01 0.03 -0.04 0.01 22 6 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 23 6 0.03 0.00 0.01 -0.09 -0.00 -0.08 0.01 0.00 0.01 24 6 -0.05 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 25 6 -0.01 0.02 -0.00 0.01 0.01 -0.02 0.01 0.04 -0.06 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.40 -0.09 -0.42 -0.05 0.03 -0.04 0.15 -0.01 0.17 33 1 -0.10 0.26 -0.03 -0.02 0.07 -0.01 -0.12 0.37 0.08 34 1 0.15 -0.22 -0.00 0.04 -0.10 -0.03 0.21 -0.42 -0.09 35 1 -0.01 0.15 0.18 -0.01 0.02 0.02 0.05 -0.12 -0.08 36 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.00 -0.09 -0.00 37 1 0.04 0.04 0.01 0.01 -0.00 -0.01 -0.02 0.05 0.10 38 1 0.09 -0.02 -0.13 -0.01 -0.00 -0.01 -0.08 -0.01 0.10 39 1 0.15 -0.00 0.13 0.16 0.02 0.13 -0.04 -0.00 -0.04 40 1 -0.14 -0.00 -0.14 0.68 0.02 0.57 0.00 0.01 -0.04 41 1 -0.28 -0.07 0.08 -0.22 -0.06 0.07 0.18 0.04 -0.02 42 1 0.18 -0.12 -0.03 0.12 -0.11 0.01 0.47 -0.41 0.01 43 1 0.10 0.02 -0.13 0.00 0.00 -0.01 -0.01 -0.01 0.02 44 1 -0.04 0.03 0.01 0.04 -0.00 -0.04 0.05 0.03 -0.09 45 1 0.04 0.00 0.02 0.00 0.00 0.00 -0.04 -0.00 -0.00 46 1 0.08 0.06 -0.15 0.00 0.00 -0.01 -0.02 -0.01 0.04 47 1 0.05 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 48 1 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.8277 1205.7450 1223.8419 Red. masses -- 1.8890 1.1719 2.8352 Frc consts -- 1.5782 1.0038 2.5020 IR Inten -- 16.8125 2.5505 19.6876 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.05 5 7 -0.02 0.04 -0.05 0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.03 7 7 -0.02 0.03 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 -0.06 0.00 0.07 -0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.05 -0.00 -0.00 -0.01 0.12 0.01 0.22 11 6 -0.02 0.02 -0.04 -0.00 -0.00 -0.00 -0.05 0.03 -0.08 12 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.07 13 6 0.04 0.00 0.01 0.01 0.00 -0.00 -0.16 -0.05 0.06 14 6 0.00 -0.02 0.02 -0.00 0.00 0.00 0.01 -0.04 0.04 15 6 0.02 -0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.04 16 6 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.02 0.11 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.10 18 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.01 19 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 -0.07 -0.04 0.13 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 25 6 0.08 0.04 -0.13 0.00 -0.00 -0.00 0.00 -0.01 0.00 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 -0.00 28 6 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.01 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.07 -0.02 0.03 -0.01 -0.01 0.01 31 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.07 0.01 -0.09 -0.01 -0.00 -0.01 -0.26 0.01 -0.26 33 1 0.12 -0.32 -0.03 0.01 -0.01 -0.00 -0.10 0.12 -0.02 34 1 -0.06 0.14 0.05 -0.01 0.01 0.01 0.08 -0.08 -0.04 35 1 -0.03 0.07 0.03 -0.00 0.00 -0.00 -0.08 0.17 0.08 36 1 -0.00 0.06 0.00 0.00 0.00 0.00 -0.01 0.16 0.02 37 1 0.01 -0.04 -0.07 -0.00 0.00 0.00 0.02 -0.09 -0.14 38 1 0.03 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.01 0.02 39 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.36 -0.02 -0.43 40 1 -0.11 -0.01 -0.08 -0.01 -0.00 -0.00 0.24 0.02 0.10 41 1 -0.04 -0.01 -0.01 -0.02 -0.00 0.00 0.38 0.09 -0.06 42 1 0.28 -0.36 0.13 -0.01 0.00 0.00 -0.06 0.06 -0.02 43 1 0.00 0.00 -0.01 0.07 0.02 -0.06 0.09 0.03 -0.09 44 1 0.55 -0.15 -0.41 0.01 -0.00 -0.01 0.04 -0.02 -0.02 45 1 0.02 0.00 0.00 -0.42 -0.03 -0.04 -0.02 0.00 -0.01 46 1 0.01 0.01 -0.02 -0.17 -0.12 0.32 0.02 0.01 -0.02 47 1 -0.00 -0.00 0.01 0.31 0.21 -0.49 0.01 0.01 -0.03 48 1 -0.00 0.00 -0.00 0.52 0.05 0.06 0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1242.0287 1242.9290 1250.9038 Red. masses -- 3.0974 2.1203 1.7013 Frc consts -- 2.8152 1.9299 1.5685 IR Inten -- 30.3829 1.0955 37.8882 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.03 -0.01 0.04 5 7 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.03 -0.01 6 7 -0.06 -0.01 -0.04 -0.02 -0.00 -0.02 0.00 -0.00 0.02 7 7 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.03 8 7 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.03 -0.05 0.08 9 7 0.07 0.02 -0.03 -0.07 -0.02 0.03 0.00 0.00 -0.00 10 6 0.01 0.01 -0.04 0.01 0.01 -0.02 0.08 0.04 -0.08 11 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.01 -0.06 0.04 12 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.00 0.02 13 6 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.05 -0.00 -0.01 14 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.04 -0.03 15 6 -0.03 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.03 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.03 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.01 -0.01 0.08 -0.02 -0.01 0.05 0.01 0.00 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 20 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 22 6 -0.12 -0.04 0.09 -0.06 -0.02 0.05 0.03 0.01 -0.02 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 24 6 0.19 0.04 -0.06 0.10 0.03 -0.04 -0.04 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 26 6 0.04 0.03 -0.08 -0.04 -0.03 0.06 0.00 -0.00 0.00 27 6 0.11 0.02 -0.02 -0.05 0.00 -0.03 -0.01 -0.00 0.01 28 6 -0.10 -0.01 -0.00 0.01 0.01 -0.03 0.01 -0.00 0.01 29 6 -0.08 -0.03 0.07 0.03 -0.00 0.02 0.01 0.00 -0.01 30 6 -0.18 -0.06 0.10 0.21 0.06 -0.09 -0.01 -0.00 -0.00 31 6 0.03 0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.00 0.00 32 1 0.01 0.06 0.02 -0.03 0.03 -0.01 -0.05 0.16 0.11 33 1 0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.06 0.10 -0.03 34 1 -0.01 0.07 0.04 -0.00 0.05 0.03 0.06 0.12 0.10 35 1 0.05 -0.03 0.03 0.02 -0.01 0.01 0.05 -0.12 -0.07 36 1 0.01 -0.06 -0.03 0.00 -0.03 -0.02 -0.01 -0.08 0.05 37 1 0.03 0.05 0.06 0.01 0.03 0.03 -0.03 0.06 0.11 38 1 0.05 -0.00 -0.07 0.03 -0.00 -0.04 0.10 -0.00 -0.13 39 1 0.03 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.03 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.09 0.01 0.06 41 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.03 0.00 0.02 42 1 -0.08 0.06 0.01 -0.07 0.05 0.00 -0.43 0.38 -0.00 43 1 0.58 0.19 -0.48 0.37 0.11 -0.31 -0.12 -0.04 0.10 44 1 0.09 -0.04 -0.05 0.08 -0.03 -0.04 0.52 -0.21 -0.30 45 1 0.10 0.05 -0.09 -0.55 -0.07 0.03 0.06 0.00 0.01 46 1 0.21 0.07 -0.15 -0.29 -0.14 0.33 0.01 0.01 -0.03 47 1 -0.14 -0.03 0.02 -0.07 -0.05 0.10 0.03 0.01 -0.02 48 1 -0.17 -0.05 0.08 -0.30 -0.04 -0.02 0.05 0.01 -0.01 91 92 93 A A A Frequencies -- 1272.7951 1285.7127 1323.4121 Red. masses -- 1.7463 1.7254 2.4908 Frc consts -- 1.6668 1.6804 2.5703 IR Inten -- 30.2387 13.1691 6.7287 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.00 3 9 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.03 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.01 0.06 -0.07 0.01 0.03 -0.04 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.06 -0.01 -0.03 7 7 0.01 -0.05 0.05 0.00 -0.02 0.03 0.00 0.00 -0.00 8 7 0.02 0.02 -0.05 0.01 0.01 -0.02 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.06 0.04 -0.07 0.09 0.03 0.06 -0.01 -0.00 -0.00 11 6 0.02 -0.07 0.03 0.01 -0.05 -0.00 0.02 0.01 0.01 12 6 0.02 -0.05 0.01 -0.00 -0.04 -0.02 0.00 0.01 0.00 13 6 -0.01 -0.01 0.04 -0.11 -0.01 -0.09 0.00 0.00 -0.00 14 6 0.01 0.04 -0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.00 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.03 -0.01 0.01 16 6 -0.05 -0.02 0.08 0.04 0.02 -0.07 -0.00 -0.00 0.00 17 6 0.02 0.01 -0.01 -0.05 -0.01 -0.02 0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.01 0.08 19 6 0.02 0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 20 6 0.01 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.00 -0.00 21 6 -0.06 0.01 0.05 -0.03 0.01 0.02 0.00 -0.00 -0.00 22 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.07 23 6 0.03 0.01 -0.04 -0.04 -0.02 0.07 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.07 -0.07 0.23 25 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.00 -0.03 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.05 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.04 -0.10 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.05 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 32 1 -0.10 0.26 0.11 -0.15 0.26 0.03 0.04 -0.02 0.00 33 1 0.11 -0.32 -0.08 0.02 -0.12 -0.06 0.01 -0.02 -0.01 34 1 -0.07 0.35 0.16 -0.01 0.16 0.07 -0.01 -0.02 -0.01 35 1 0.05 -0.10 -0.06 0.02 -0.03 -0.02 0.02 0.01 0.02 36 1 -0.02 -0.07 0.06 -0.02 -0.02 0.06 -0.00 -0.01 -0.01 37 1 -0.03 0.06 0.12 -0.02 0.03 0.06 0.02 0.01 0.00 38 1 0.16 0.01 -0.19 0.06 -0.00 -0.15 -0.01 -0.00 0.01 39 1 -0.30 -0.02 -0.32 0.52 0.03 0.54 -0.00 0.00 -0.00 40 1 0.17 0.01 0.13 -0.14 0.00 -0.17 -0.00 -0.00 0.00 41 1 -0.11 -0.03 0.04 0.34 0.07 -0.07 -0.01 -0.00 0.00 42 1 0.19 -0.22 0.05 0.06 -0.07 0.03 0.00 0.00 -0.00 43 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.06 44 1 -0.29 0.11 0.17 -0.11 0.04 0.07 0.00 0.00 -0.00 45 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.48 -0.04 -0.06 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.24 0.17 -0.45 47 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.18 -0.12 0.25 48 1 0.02 0.00 -0.00 0.02 0.00 -0.00 0.47 0.07 -0.01 94 95 96 A A A Frequencies -- 1333.9804 1336.5371 1346.3514 Red. masses -- 2.3097 2.7748 4.2855 Frc consts -- 2.4216 2.9204 4.5769 IR Inten -- 5.4285 28.5577 34.6991 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.07 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.03 5 7 -0.00 -0.00 0.01 -0.01 -0.04 0.06 0.00 -0.05 0.05 6 7 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 8 7 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 9 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.11 -0.05 0.02 -0.02 -0.02 0.14 11 6 0.00 -0.01 -0.01 0.01 -0.11 -0.05 0.00 -0.08 -0.06 12 6 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 0.05 -0.03 13 6 0.00 -0.00 0.02 0.02 -0.03 0.20 -0.05 0.02 -0.17 14 6 0.00 0.01 -0.00 0.03 0.05 -0.03 0.03 0.02 -0.01 15 6 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.01 0.00 0.02 16 6 0.01 0.00 -0.00 0.11 0.03 -0.06 -0.09 0.01 -0.16 17 6 -0.00 0.00 -0.01 -0.04 0.01 -0.09 -0.09 -0.04 0.15 18 6 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 -0.01 -0.09 -0.00 -0.08 0.05 -0.00 0.06 20 6 0.01 0.00 -0.01 0.08 0.03 -0.07 0.10 0.01 0.05 21 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.02 0.00 -0.03 22 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.06 -0.03 0.13 0.30 0.07 -0.07 24 6 0.02 -0.02 0.07 0.01 0.00 -0.00 0.01 0.00 0.00 25 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.04 26 6 -0.13 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.05 0.05 -0.12 -0.00 -0.00 0.01 0.00 0.00 -0.00 28 6 0.02 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.11 -0.06 0.22 -0.01 0.01 -0.02 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.08 0.05 -0.17 0.71 0.27 -0.11 0.54 0.20 33 1 -0.00 0.02 0.01 -0.05 0.16 0.11 0.02 -0.04 -0.02 34 1 -0.00 -0.01 -0.01 -0.05 -0.05 -0.07 -0.05 -0.13 -0.12 35 1 0.01 -0.01 -0.01 0.04 -0.05 -0.07 0.01 0.02 -0.03 36 1 -0.01 -0.00 0.02 -0.05 -0.03 0.17 -0.04 0.02 0.13 37 1 -0.01 0.01 0.02 -0.10 0.06 0.16 -0.08 0.03 0.12 38 1 0.01 0.00 -0.02 0.14 0.02 -0.19 -0.01 0.01 0.02 39 1 -0.01 0.00 -0.01 -0.06 0.01 -0.11 -0.30 -0.07 -0.02 40 1 0.00 0.00 0.00 0.03 0.00 0.02 0.02 -0.00 0.02 41 1 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 -0.36 -0.11 0.22 42 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.01 -0.03 43 1 -0.06 -0.02 0.05 0.02 -0.00 -0.01 0.01 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.02 0.03 -0.01 -0.09 0.07 0.02 45 1 0.48 0.06 0.01 -0.07 -0.01 -0.00 -0.02 -0.00 -0.00 46 1 -0.24 -0.13 0.33 0.03 0.02 -0.04 0.00 0.00 -0.01 47 1 0.22 0.16 -0.38 -0.04 -0.02 0.06 -0.01 -0.01 0.02 48 1 -0.46 -0.04 -0.07 0.06 0.01 0.01 0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1348.2110 1357.1825 1368.3908 Red. masses -- 3.5596 3.1652 1.5019 Frc consts -- 3.8121 3.4350 1.6570 IR Inten -- 47.7648 52.7467 11.6100 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.02 0.01 -0.00 0.04 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.02 0.00 5 7 -0.06 0.16 -0.10 0.02 0.01 -0.04 0.02 0.05 -0.03 6 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 7 7 -0.09 0.11 -0.02 0.02 -0.04 0.03 -0.00 -0.02 0.02 8 7 0.13 0.01 -0.15 -0.02 -0.01 0.03 0.01 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 0.00 0.09 0.02 -0.08 -0.04 -0.01 0.02 11 6 -0.00 -0.00 -0.00 0.02 0.09 0.07 -0.03 0.02 -0.01 12 6 0.03 -0.04 0.06 -0.01 -0.03 0.01 0.03 -0.14 -0.06 13 6 -0.02 -0.01 0.02 -0.09 -0.03 0.10 0.02 0.00 -0.02 14 6 0.00 0.00 -0.00 -0.04 -0.03 0.03 0.01 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.02 -0.01 0.01 16 6 0.01 0.01 -0.05 0.07 0.04 -0.13 -0.00 0.00 -0.02 17 6 -0.04 -0.01 0.00 -0.14 -0.02 -0.03 0.00 -0.00 0.02 18 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.05 -0.00 -0.04 19 6 -0.02 -0.00 -0.02 -0.09 -0.00 -0.09 -0.00 -0.00 0.01 20 6 0.05 0.01 -0.01 0.19 0.04 -0.02 -0.01 -0.00 -0.00 21 6 -0.03 -0.00 0.03 -0.02 0.00 0.02 -0.02 0.00 0.02 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 23 6 0.05 0.00 0.03 0.10 -0.00 0.11 0.02 0.01 -0.02 24 6 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.01 25 6 -0.04 -0.17 0.24 0.00 0.03 -0.04 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.01 0.06 0.04 0.02 -0.61 -0.33 0.16 -0.07 0.11 33 1 0.03 -0.02 -0.09 -0.01 -0.00 -0.06 -0.24 0.68 0.38 34 1 0.13 -0.44 -0.08 -0.01 0.18 0.10 0.06 0.33 0.17 35 1 -0.00 -0.01 -0.01 -0.01 -0.02 0.05 -0.04 0.01 -0.04 36 1 -0.00 -0.00 0.01 0.06 -0.03 -0.19 0.01 0.01 -0.00 37 1 -0.01 0.00 0.01 0.10 -0.04 -0.17 -0.04 -0.03 -0.02 38 1 -0.02 -0.00 0.05 0.00 -0.01 -0.02 0.16 0.02 -0.24 39 1 -0.07 -0.01 -0.02 -0.08 -0.02 0.04 -0.03 -0.01 -0.00 40 1 0.02 0.00 0.02 0.14 0.01 0.11 -0.02 -0.00 -0.00 41 1 -0.12 -0.03 0.05 -0.31 -0.08 0.14 -0.04 -0.01 0.01 42 1 0.09 -0.10 0.03 -0.07 0.05 0.02 -0.03 0.01 0.03 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.04 44 1 0.56 -0.44 -0.06 -0.09 0.07 0.01 -0.00 -0.00 0.01 45 1 -0.01 -0.00 -0.00 0.04 0.00 0.00 -0.05 -0.01 -0.00 46 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 47 1 -0.00 -0.00 0.01 0.03 0.02 -0.04 -0.06 -0.03 0.07 48 1 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.04 0.00 0.01 100 101 102 A A A Frequencies -- 1378.3908 1391.5370 1405.9944 Red. masses -- 3.6664 3.0191 1.7866 Frc consts -- 4.1043 3.4444 2.0809 IR Inten -- 26.3423 5.4295 27.5510 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.02 0.00 5 7 0.00 -0.01 0.03 -0.00 -0.16 0.17 0.01 -0.04 0.03 6 7 -0.14 -0.02 -0.08 0.03 0.00 0.03 -0.03 -0.00 -0.03 7 7 -0.01 0.02 -0.02 -0.02 0.11 -0.11 0.01 0.01 -0.02 8 7 0.01 0.02 -0.03 -0.00 0.12 -0.14 -0.01 0.04 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.07 -0.04 0.03 0.03 -0.02 0.00 0.07 0.07 -0.03 11 6 0.06 0.01 0.03 0.04 0.02 0.05 -0.12 -0.01 -0.10 12 6 0.02 -0.05 -0.04 -0.01 0.03 -0.08 -0.02 -0.00 -0.02 13 6 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.00 15 6 -0.02 -0.01 0.00 -0.02 0.01 -0.05 0.04 -0.01 0.09 16 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 17 6 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 18 6 0.28 0.03 0.19 -0.06 -0.01 -0.04 0.04 0.01 0.03 19 6 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.02 20 6 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 21 6 0.00 -0.01 0.01 0.05 -0.09 0.05 0.01 -0.04 0.03 22 6 -0.05 0.00 -0.09 0.02 0.00 0.01 -0.02 -0.00 -0.01 23 6 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.13 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 25 6 -0.00 -0.02 0.02 -0.03 -0.04 0.08 -0.03 0.01 0.02 26 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 27 6 -0.07 -0.03 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.01 28 6 -0.04 -0.04 0.10 0.01 0.01 -0.02 -0.01 -0.01 0.02 29 6 0.12 0.03 -0.04 -0.03 -0.01 0.01 0.02 0.01 -0.01 30 6 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.20 0.07 -0.17 -0.22 -0.12 -0.27 0.65 -0.10 0.52 33 1 -0.11 0.33 0.24 0.03 -0.18 0.19 0.02 -0.11 -0.04 34 1 -0.01 0.18 0.06 -0.14 0.61 0.14 -0.05 0.24 0.08 35 1 0.05 0.02 0.07 0.01 -0.02 0.03 -0.09 0.08 -0.06 36 1 -0.02 -0.01 -0.00 0.02 -0.02 -0.07 -0.01 0.07 0.08 37 1 0.04 0.02 0.02 0.06 0.00 -0.05 -0.12 -0.03 0.07 38 1 0.15 0.02 -0.22 0.16 0.02 -0.22 -0.15 -0.02 0.22 39 1 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.03 -0.01 0.03 40 1 -0.04 -0.00 -0.02 0.01 0.00 0.00 0.04 0.00 0.04 41 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.02 42 1 0.04 -0.05 0.01 0.19 -0.22 0.07 -0.01 -0.02 0.04 43 1 0.09 0.05 -0.21 -0.03 -0.01 0.06 0.03 0.01 -0.05 44 1 0.04 -0.03 0.00 0.14 -0.11 -0.02 0.06 -0.02 -0.03 45 1 0.19 0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 46 1 0.00 0.01 -0.07 -0.00 -0.01 0.03 0.01 0.01 -0.03 47 1 0.27 0.17 -0.37 -0.06 -0.04 0.08 0.04 0.03 -0.07 48 1 -0.21 -0.00 -0.08 0.05 0.00 0.02 -0.05 -0.00 -0.02 103 104 105 A A A Frequencies -- 1410.5032 1424.3165 1437.7538 Red. masses -- 1.2642 2.4244 1.8812 Frc consts -- 1.4819 2.8978 2.2912 IR Inten -- 0.6930 92.8441 65.5108 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.04 -0.04 -0.03 0.03 -0.05 -0.02 5 7 0.00 0.00 -0.00 0.04 0.02 -0.06 -0.04 -0.00 0.04 6 7 0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 7 7 -0.00 -0.00 0.00 0.10 -0.09 -0.00 -0.06 0.06 -0.01 8 7 0.00 -0.00 0.00 -0.04 0.09 -0.07 0.02 -0.06 0.05 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.01 -0.02 -0.02 -0.06 0.09 0.01 -0.03 0.12 -0.01 11 6 -0.00 0.03 0.02 0.07 -0.04 0.02 0.04 -0.03 0.01 12 6 0.00 0.01 0.01 0.00 -0.04 0.00 0.01 -0.06 -0.05 13 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 14 6 0.01 -0.09 -0.11 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 15 6 -0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.01 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 20 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.04 -0.13 0.11 -0.03 0.09 -0.07 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.13 0.09 0.03 0.09 -0.07 -0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.02 -0.11 -0.04 -0.29 0.17 -0.17 -0.12 0.08 -0.08 33 1 0.01 -0.01 -0.01 -0.07 0.21 -0.04 -0.01 -0.03 0.25 34 1 0.00 -0.03 -0.01 -0.05 0.03 0.01 0.12 0.35 0.18 35 1 0.11 0.49 0.32 0.10 0.03 0.11 0.10 0.03 0.10 36 1 -0.26 0.30 0.36 -0.06 0.03 0.09 -0.07 0.04 0.10 37 1 0.02 0.13 0.52 0.07 0.05 0.06 0.07 0.04 0.05 38 1 0.08 0.01 -0.12 -0.38 -0.04 0.56 -0.43 -0.05 0.61 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.02 40 1 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.01 0.02 42 1 -0.00 0.00 -0.00 -0.29 0.15 0.13 0.19 -0.08 -0.09 43 1 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 0.16 -0.02 -0.15 -0.06 -0.01 0.09 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 48 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.8843 1486.3843 1497.8320 Red. masses -- 3.3360 1.5303 2.4640 Frc consts -- 4.2120 1.9919 3.2570 IR Inten -- 17.2875 30.1648 16.6153 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.00 0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.02 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 0.01 0.00 -0.03 0.01 -0.00 -0.02 6 7 -0.04 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.01 0.01 8 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 -0.04 11 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.05 0.05 -0.04 -0.05 0.03 -0.04 13 6 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.01 -0.02 0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.00 0.08 -0.15 -0.00 -0.16 17 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.09 0.02 0.00 18 6 0.13 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.07 -0.01 0.01 0.11 0.02 -0.02 20 6 0.00 0.00 -0.00 0.06 0.01 0.02 -0.11 -0.01 -0.05 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 22 6 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.07 0.06 -0.01 0.15 24 6 -0.10 0.02 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 26 6 -0.18 -0.06 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.16 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.19 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.15 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 0.00 0.03 -0.02 0.03 -0.00 0.05 -0.06 0.01 33 1 -0.00 0.01 -0.02 0.02 -0.32 0.55 0.02 -0.29 0.49 34 1 -0.02 0.01 -0.00 0.67 -0.14 0.13 0.58 -0.02 0.16 35 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.02 0.06 0.01 36 1 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.01 -0.05 0.01 37 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.07 -0.02 0.02 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.07 -0.03 -0.00 0.03 39 1 -0.00 -0.00 -0.00 0.03 -0.01 0.09 -0.07 0.01 -0.17 40 1 0.00 -0.00 0.00 0.03 -0.01 0.11 -0.04 0.03 -0.20 41 1 -0.00 -0.00 0.00 -0.13 -0.04 0.09 0.23 0.07 -0.16 42 1 0.00 -0.00 -0.00 -0.04 0.03 0.02 -0.02 0.02 0.01 43 1 0.10 0.03 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 45 1 0.49 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.05 -0.12 0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.02 -0.12 0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 0.47 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1500.6527 1507.2775 1529.8572 Red. masses -- 1.0434 1.0698 4.9092 Frc consts -- 1.3844 1.4319 6.7696 IR Inten -- 6.6148 7.0663 27.9155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 7 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.33 -0.19 -0.14 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.10 0.04 8 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.07 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.10 0.08 0.05 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.02 -0.02 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.18 0.03 0.16 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 0.04 0.08 0.08 -0.03 0.06 -0.03 0.04 -0.00 33 1 0.00 -0.01 0.03 -0.00 -0.00 0.02 -0.18 0.40 -0.11 34 1 0.04 -0.01 0.01 0.03 -0.03 -0.01 0.14 -0.36 -0.07 35 1 -0.09 -0.31 -0.21 0.54 -0.34 0.30 -0.06 0.04 -0.04 36 1 -0.01 0.62 -0.22 -0.21 -0.06 0.43 0.02 0.02 -0.05 37 1 0.57 0.25 0.13 0.29 0.02 -0.40 -0.02 0.01 0.07 38 1 0.01 0.00 -0.02 0.03 0.00 -0.05 -0.11 -0.01 0.17 39 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.07 -0.24 0.18 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.32 0.09 0.23 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1538.6375 1566.8405 1595.9534 Red. masses -- 3.3353 3.9060 5.1143 Frc consts -- 4.6522 5.6498 7.6750 IR Inten -- 7.0402 146.6165 42.6001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.11 -0.03 0.05 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.01 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.22 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.23 0.05 -0.05 16 6 0.00 0.00 -0.00 -0.12 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.14 0.00 -0.17 0.00 0.00 -0.00 18 6 -0.08 -0.05 0.21 0.00 -0.00 0.00 -0.21 -0.08 0.24 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.11 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.06 0.04 -0.18 0.00 0.00 -0.00 0.07 0.04 -0.18 23 6 -0.00 -0.00 0.00 0.25 0.04 0.06 0.00 -0.00 0.00 24 6 -0.08 -0.02 0.02 -0.00 -0.00 0.00 0.21 0.06 -0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 0.10 -0.00 0.05 0.00 -0.00 0.00 -0.09 0.01 -0.05 27 6 0.07 0.06 -0.15 0.00 0.00 -0.00 0.02 -0.02 0.08 28 6 0.03 0.04 -0.10 0.00 0.00 -0.00 -0.06 -0.05 0.13 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 -0.16 -0.02 -0.02 30 6 -0.15 -0.03 0.02 -0.00 -0.00 -0.00 0.14 0.04 -0.08 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.01 -0.01 0.02 0.00 -0.11 -0.00 -0.06 33 1 0.01 -0.01 0.00 -0.02 0.05 0.01 0.01 -0.01 -0.01 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 35 1 0.05 -0.04 0.02 -0.01 0.00 -0.01 0.04 -0.02 0.02 36 1 -0.03 0.05 0.04 0.01 -0.00 -0.01 -0.03 0.05 0.05 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 0.04 0.01 -0.01 38 1 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.45 0.03 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.36 0.02 0.24 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.44 0.09 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 43 1 -0.24 -0.06 0.03 -0.00 0.00 -0.00 -0.29 -0.06 0.08 44 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.02 45 1 -0.35 -0.06 0.03 -0.00 -0.00 0.00 0.38 0.05 -0.03 46 1 -0.28 -0.16 0.38 -0.00 -0.00 0.00 0.21 0.09 -0.19 47 1 -0.25 -0.14 0.31 -0.00 -0.00 0.00 0.22 0.12 -0.27 48 1 -0.39 -0.08 0.06 -0.01 -0.00 0.00 0.37 0.05 0.02 115 116 117 A A A Frequencies -- 1599.3202 1612.6299 1651.6370 Red. masses -- 4.7119 8.9832 7.8305 Frc consts -- 7.1009 13.7641 12.5855 IR Inten -- 97.3464 30.5453 1.1475 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 0.13 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.35 -0.10 0.18 -0.10 -0.03 0.08 7 7 -0.13 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.14 0.14 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.09 -0.02 -0.01 -0.02 -0.01 -0.00 12 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.00 0.50 0.13 -0.17 0.15 0.04 -0.06 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.12 0.06 -0.24 0.01 0.04 -0.17 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.23 -0.25 0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.08 -0.05 0.20 -0.02 -0.02 0.10 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 -0.13 0.00 -0.05 0.16 -0.09 0.36 25 6 0.26 -0.15 -0.10 -0.01 0.00 0.00 -0.00 0.00 0.00 26 6 0.01 -0.00 0.00 0.12 -0.01 0.06 -0.18 0.03 -0.16 27 6 -0.00 0.00 -0.00 -0.01 -0.02 0.07 -0.01 0.08 -0.24 28 6 0.00 0.00 -0.01 0.00 0.05 -0.14 -0.00 -0.08 0.24 29 6 0.01 0.00 0.00 -0.05 0.02 -0.07 0.19 -0.02 0.14 30 6 -0.01 -0.00 0.01 0.05 -0.05 0.17 -0.16 0.08 -0.30 31 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.01 -0.00 0.00 -0.28 0.00 -0.16 -0.09 -0.00 -0.06 33 1 0.04 -0.12 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.01 34 1 0.11 -0.07 0.03 -0.01 0.01 -0.00 -0.01 0.00 -0.00 35 1 -0.00 0.00 0.00 0.06 -0.03 0.03 0.02 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.06 0.09 0.10 -0.01 0.02 0.03 37 1 -0.00 -0.00 -0.00 0.07 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 39 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.44 0.35 0.07 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.02 0.00 -0.00 0.19 0.03 0.02 0.06 0.01 0.06 44 1 -0.44 0.14 0.32 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.02 -0.00 0.00 -0.28 -0.04 0.05 0.23 0.08 -0.15 46 1 -0.01 -0.00 0.01 0.05 0.01 -0.02 -0.27 -0.07 0.10 47 1 -0.01 -0.01 0.02 -0.17 -0.05 0.09 0.28 0.09 -0.14 48 1 -0.02 -0.00 -0.00 0.02 0.03 -0.07 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1684.6834 1698.6758 1713.1828 Red. masses -- 8.8297 6.2982 7.8779 Frc consts -- 14.7650 10.7075 13.6228 IR Inten -- 57.4624 76.7079 149.1389 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.01 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.03 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.08 -0.38 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.24 -0.00 -0.00 0.00 0.37 0.07 0.00 17 6 0.09 -0.03 0.26 -0.00 -0.00 0.00 0.28 0.03 0.16 18 6 -0.00 -0.00 0.00 0.05 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.29 0.00 0.00 -0.00 -0.32 -0.03 -0.16 20 6 0.14 0.07 -0.23 0.00 0.00 -0.00 -0.34 -0.07 0.04 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.09 -0.10 0.45 -0.00 -0.00 0.00 0.25 0.04 0.02 24 6 0.00 0.00 -0.00 -0.20 -0.05 0.08 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.06 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 -0.00 -0.00 0.00 -0.16 0.02 -0.29 40 1 0.31 0.06 0.01 0.00 0.00 -0.00 0.18 -0.02 0.32 41 1 -0.24 -0.02 -0.15 -0.00 -0.00 0.00 0.30 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.36 -0.01 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.12 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.01 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2419.4317 3092.8141 3104.8883 Red. masses -- 12.6870 1.0355 1.0849 Frc consts -- 43.7560 5.8358 6.1619 IR Inten -- 105.6911 21.2168 4.7841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.15 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.21 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.60 -0.39 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.32 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.02 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.22 0.54 -0.19 -0.01 0.03 -0.01 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3120.3391 3171.9325 3196.6106 Red. masses -- 1.0630 1.1036 1.1036 Frc consts -- 6.0981 6.5422 6.6443 IR Inten -- 20.8883 25.2733 2.7635 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.04 0.03 -0.04 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.07 -0.04 0.04 -0.05 -0.04 0.03 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 0.02 -0.04 33 1 0.84 0.25 0.05 -0.00 -0.00 -0.00 -0.29 -0.08 -0.02 34 1 -0.15 -0.19 0.41 0.00 0.00 -0.00 -0.17 -0.22 0.50 35 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 0.41 0.26 -0.46 36 1 -0.00 -0.00 -0.00 -0.63 -0.10 -0.28 0.24 0.03 0.11 37 1 -0.00 0.00 -0.00 -0.25 0.64 -0.21 -0.09 0.20 -0.07 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3197.1208 3231.5106 3240.9368 Red. masses -- 1.1037 1.0887 1.0902 Frc consts -- 6.6467 6.6987 6.7469 IR Inten -- 3.8321 6.0501 1.3724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.04 0.03 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.04 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 0.00 -0.00 0.00 0.03 -0.00 0.02 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.03 -0.02 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.34 -0.10 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.20 -0.26 0.58 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.35 -0.22 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.20 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.17 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.29 0.81 0.00 0.02 -0.06 46 1 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.40 0.03 -0.25 47 1 -0.00 0.00 -0.00 -0.42 0.04 -0.27 0.04 -0.00 0.02 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.03 -0.28 0.82 130 131 132 A A A Frequencies -- 3247.1430 3250.0256 3255.0503 Red. masses -- 1.0964 1.0887 1.0958 Frc consts -- 6.8112 6.7753 6.8408 IR Inten -- 3.5434 0.0469 1.0251 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.20 0.59 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.06 -0.52 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.17 0.47 -0.00 0.00 -0.00 0.00 0.02 -0.04 46 1 0.07 -0.01 0.04 -0.00 0.00 -0.00 0.74 -0.05 0.46 47 1 0.72 -0.06 0.45 0.00 -0.00 0.00 -0.07 0.01 -0.04 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 -0.02 -0.15 0.45 133 134 135 A A A Frequencies -- 3261.6371 3269.0430 3295.9047 Red. masses -- 1.0960 1.0944 1.0978 Frc consts -- 6.8697 6.8911 7.0265 IR Inten -- 2.2916 2.6651 1.0067 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.07 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.37 -0.13 0.38 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.24 0.71 -0.00 -0.00 0.00 41 1 0.26 -0.09 0.78 0.01 -0.00 0.02 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.31 -0.37 0.76 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.30 0.30 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3300.6042 3304.1466 3724.2196 Red. masses -- 1.1010 1.0956 1.0666 Frc consts -- 7.0668 7.0473 8.7158 IR Inten -- 2.8746 7.1098 278.9910 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.06 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 0.97 -0.14 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.14 0.17 -0.35 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.03 0.77 0.00 -0.00 0.00 44 1 0.10 -0.63 0.63 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6241.69183******************** X 0.99935 0.03602 0.00158 Y -0.03263 0.88476 0.46490 Z 0.01535 -0.46465 0.88536 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01388 0.00298 0.00288 Rotational constants (GHZ): 0.28914 0.06199 0.05998 Zero-point vibrational energy 952741.4 (Joules/Mol) 227.71065 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.94 31.77 36.05 48.61 54.57 (Kelvin) 72.40 78.98 98.71 104.45 133.98 171.13 197.38 209.48 232.65 273.77 295.42 305.86 331.00 349.93 351.13 404.00 413.79 423.06 444.37 462.50 494.25 532.36 568.01 587.57 590.74 621.46 638.22 679.62 696.91 750.23 767.75 777.43 811.90 822.07 826.88 847.13 887.42 892.47 913.94 928.51 948.62 982.19 1002.81 1015.12 1041.49 1052.99 1074.02 1094.92 1124.65 1131.87 1133.51 1144.71 1225.54 1238.27 1241.82 1269.49 1275.56 1275.97 1336.35 1340.21 1352.01 1414.54 1422.32 1428.20 1434.22 1443.40 1462.83 1471.07 1494.85 1513.72 1531.81 1556.37 1571.67 1620.31 1638.09 1649.99 1659.70 1694.33 1709.25 1713.34 1734.80 1760.84 1787.00 1788.30 1799.77 1831.27 1849.85 1904.09 1919.30 1922.98 1937.10 1939.77 1952.68 1968.81 1983.20 2002.11 2022.91 2029.40 2049.27 2068.61 2106.20 2138.58 2155.05 2159.10 2168.64 2201.12 2213.76 2254.33 2296.22 2301.07 2320.21 2376.34 2423.88 2444.02 2464.89 3481.02 4449.87 4467.24 4489.47 4563.70 4599.21 4599.94 4649.42 4662.99 4671.91 4676.06 4683.29 4692.77 4703.42 4742.07 4748.83 4753.93 5358.32 Zero-point correction= 0.362880 (Hartree/Particle) Thermal correction to Energy= 0.389094 Thermal correction to Enthalpy= 0.390038 Thermal correction to Gibbs Free Energy= 0.302644 Sum of electronic and zero-point Energies= -1794.510640 Sum of electronic and thermal Energies= -1794.484426 Sum of electronic and thermal Enthalpies= -1794.483482 Sum of electronic and thermal Free Energies= -1794.570877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.160 100.437 183.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.945 Vibrational 242.383 94.475 102.877 Vibration 1 0.593 1.987 7.808 Vibration 2 0.593 1.985 6.438 Vibration 3 0.593 1.985 6.187 Vibration 4 0.594 1.983 5.594 Vibration 5 0.594 1.982 5.365 Vibration 6 0.595 1.977 4.805 Vibration 7 0.596 1.976 4.633 Vibration 8 0.598 1.969 4.193 Vibration 9 0.599 1.967 4.082 Vibration 10 0.602 1.954 3.593 Vibration 11 0.609 1.934 3.118 Vibration 12 0.614 1.916 2.843 Vibration 13 0.617 1.907 2.729 Vibration 14 0.622 1.889 2.530 Vibration 15 0.634 1.853 2.225 Vibration 16 0.640 1.832 2.085 Vibration 17 0.644 1.822 2.021 Vibration 18 0.652 1.795 1.879 Vibration 19 0.659 1.774 1.779 Vibration 20 0.659 1.773 1.773 Vibration 21 0.680 1.709 1.529 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.685 1.451 Vibration 24 0.698 1.657 1.368 Vibration 25 0.707 1.632 1.303 Vibration 26 0.722 1.588 1.196 Vibration 27 0.742 1.534 1.080 Vibration 28 0.762 1.481 0.982 Vibration 29 0.773 1.452 0.932 Vibration 30 0.775 1.447 0.925 Vibration 31 0.793 1.401 0.852 Vibration 32 0.803 1.375 0.815 Vibration 33 0.829 1.311 0.731 Vibration 34 0.840 1.285 0.698 Vibration 35 0.876 1.203 0.607 Vibration 36 0.889 1.176 0.579 Vibration 37 0.895 1.161 0.565 Vibration 38 0.920 1.109 0.515 Vibration 39 0.928 1.093 0.502 Vibration 40 0.931 1.086 0.495 Vibration 41 0.946 1.056 0.469 Vibration 42 0.976 0.996 0.422 Vibration 43 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.621884-139 -139.206291 -320.534330 Total V=0 0.509076D+28 27.706783 63.797225 Vib (Bot) 0.654042-155 -155.184394 -357.325272 Vib (Bot) 1 0.187026D+02 1.271902 2.928662 Vib (Bot) 2 0.938015D+01 0.972210 2.238596 Vib (Bot) 3 0.826441D+01 0.917212 2.111958 Vib (Bot) 4 0.612667D+01 0.787225 1.812652 Vib (Bot) 5 0.545616D+01 0.736887 1.696745 Vib (Bot) 6 0.410797D+01 0.613627 1.412929 Vib (Bot) 7 0.376378D+01 0.575624 1.325424 Vib (Bot) 8 0.300668D+01 0.478087 1.100836 Vib (Bot) 9 0.283983D+01 0.453292 1.043744 Vib (Bot) 10 0.220678D+01 0.343759 0.791535 Vib (Bot) 11 0.171857D+01 0.235166 0.541490 Vib (Bot) 12 0.148331D+01 0.171231 0.394274 Vib (Bot) 13 0.139441D+01 0.144391 0.332472 Vib (Bot) 14 0.124957D+01 0.096759 0.222797 Vib (Bot) 15 0.105172D+01 0.021900 0.050427 Vib (Bot) 16 0.969101D+00 -0.013631 -0.031386 Vib (Bot) 17 0.933323D+00 -0.029968 -0.069004 Vib (Bot) 18 0.856122D+00 -0.067464 -0.155342 Vib (Bot) 19 0.805015D+00 -0.094196 -0.216895 Vib (Bot) 20 0.801964D+00 -0.095845 -0.220692 Vib (Bot) 21 0.684424D+00 -0.164675 -0.379177 Vib (Bot) 22 0.665794D+00 -0.176660 -0.406775 Vib (Bot) 23 0.648927D+00 -0.187804 -0.432435 Vib (Bot) 24 0.612645D+00 -0.212791 -0.489970 Vib (Bot) 25 0.584283D+00 -0.233377 -0.537370 Vib (Bot) 26 0.539326D+00 -0.268149 -0.617435 Vib (Bot) 27 0.492040D+00 -0.308000 -0.709196 Vib (Bot) 28 0.453187D+00 -0.343723 -0.791450 Vib (Bot) 29 0.433749D+00 -0.362761 -0.835289 Vib (Bot) 30 0.430715D+00 -0.365810 -0.842308 Vib (Bot) 31 0.402777D+00 -0.394935 -0.909372 Vib (Bot) 32 0.388599D+00 -0.410498 -0.945207 Vib (Bot) 33 0.356376D+00 -0.448092 -1.031770 Vib (Bot) 34 0.343981D+00 -0.463465 -1.067168 Vib (Bot) 35 0.309148D+00 -0.509833 -1.173935 Vib (Bot) 36 0.298697D+00 -0.524769 -1.208326 Vib (Bot) 37 0.293115D+00 -0.532962 -1.227190 Vib (Bot) 38 0.274269D+00 -0.561823 -1.293646 Vib (Bot) 39 0.268997D+00 -0.570253 -1.313056 Vib (Bot) 40 0.266551D+00 -0.574220 -1.322191 Vib (Bot) 41 0.256525D+00 -0.590871 -1.360531 Vib (Bot) 42 0.237903D+00 -0.623600 -1.435892 Vib (Bot) 43 0.235684D+00 -0.627670 -1.445263 Vib (V=0) 0.535402D+12 11.728680 27.006283 Vib (V=0) 1 0.192093D+02 1.283511 2.955393 Vib (V=0) 2 0.989347D+01 0.995349 2.291875 Vib (V=0) 3 0.877952D+01 0.943471 2.172422 Vib (V=0) 4 0.664704D+01 0.822628 1.894172 Vib (V=0) 5 0.597902D+01 0.776630 1.788257 Vib (V=0) 6 0.463829D+01 0.666358 1.534345 Vib (V=0) 7 0.429685D+01 0.633150 1.457882 Vib (V=0) 8 0.354797D+01 0.549980 1.266375 Vib (V=0) 9 0.338351D+01 0.529368 1.218914 Vib (V=0) 10 0.276272D+01 0.441336 1.016214 Vib (V=0) 11 0.228982D+01 0.359802 0.828475 Vib (V=0) 12 0.206531D+01 0.314985 0.725281 Vib (V=0) 13 0.198134D+01 0.296960 0.683776 Vib (V=0) 14 0.184589D+01 0.266205 0.612961 Vib (V=0) 15 0.166452D+01 0.221290 0.509539 Vib (V=0) 16 0.159048D+01 0.201530 0.464039 Vib (V=0) 17 0.155882D+01 0.192795 0.443927 Vib (V=0) 18 0.149144D+01 0.173605 0.399739 Vib (V=0) 19 0.144765D+01 0.160665 0.369945 Vib (V=0) 20 0.144506D+01 0.159887 0.368154 Vib (V=0) 21 0.134761D+01 0.129563 0.298330 Vib (V=0) 22 0.133264D+01 0.124711 0.287159 Vib (V=0) 23 0.131921D+01 0.120314 0.277034 Vib (V=0) 24 0.129078D+01 0.110852 0.255247 Vib (V=0) 25 0.126902D+01 0.103467 0.238242 Vib (V=0) 26 0.123544D+01 0.091822 0.211427 Vib (V=0) 27 0.120150D+01 0.079724 0.183571 Vib (V=0) 28 0.117482D+01 0.069970 0.161113 Vib (V=0) 29 0.116192D+01 0.065176 0.150074 Vib (V=0) 30 0.115994D+01 0.064434 0.148365 Vib (V=0) 31 0.114205D+01 0.057685 0.132826 Vib (V=0) 32 0.113325D+01 0.054327 0.125092 Vib (V=0) 33 0.111401D+01 0.046888 0.107963 Vib (V=0) 34 0.110690D+01 0.044107 0.101560 Vib (V=0) 35 0.108785D+01 0.036571 0.084207 Vib (V=0) 36 0.108243D+01 0.034398 0.079205 Vib (V=0) 37 0.107958D+01 0.033256 0.076575 Vib (V=0) 38 0.107028D+01 0.029499 0.067924 Vib (V=0) 39 0.106777D+01 0.028476 0.065569 Vib (V=0) 40 0.106661D+01 0.028006 0.064487 Vib (V=0) 41 0.106197D+01 0.026110 0.060121 Vib (V=0) 42 0.105371D+01 0.022722 0.052320 Vib (V=0) 43 0.105276D+01 0.022331 0.051418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.264704D+08 7.422760 17.091536 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 -0.000002990 -0.000001760 2 9 0.000000008 -0.000002328 -0.000001029 3 9 -0.000000008 0.000001161 -0.000001178 4 8 -0.000000023 0.000001388 0.000000402 5 7 -0.000000220 -0.000001195 0.000002308 6 7 0.000000235 -0.000000114 -0.000001039 7 7 -0.000000204 0.000000135 0.000003385 8 7 -0.000000282 -0.000001030 0.000004001 9 7 -0.000000004 0.000002625 0.000001224 10 6 -0.000000074 -0.000000003 -0.000000035 11 6 0.000000036 -0.000000370 -0.000001726 12 6 -0.000000041 -0.000001262 0.000001092 13 6 -0.000000119 0.000000291 -0.000000490 14 6 0.000000153 0.000000949 -0.000002809 15 6 -0.000000040 -0.000001123 -0.000001324 16 6 0.000000163 -0.000000795 -0.000000903 17 6 0.000000171 0.000001817 -0.000000096 18 6 0.000000100 -0.000001058 -0.000000811 19 6 0.000000092 -0.000000615 -0.000001046 20 6 0.000000079 0.000002150 -0.000000545 21 6 0.000000005 -0.000001959 0.000002856 22 6 0.000000107 -0.000002655 -0.000001321 23 6 0.000000114 0.000000911 -0.000000836 24 6 -0.000000047 -0.000000294 -0.000000510 25 6 -0.000000370 0.000000118 0.000004363 26 6 0.000000002 -0.000001045 -0.000000592 27 6 0.000000032 0.000001231 0.000000063 28 6 -0.000000036 -0.000000332 -0.000000088 29 6 -0.000000010 0.000001965 0.000000554 30 6 0.000000055 0.000001243 0.000000351 31 6 -0.000000138 0.000001982 0.000000921 32 1 0.000000149 -0.000001326 -0.000002217 33 1 -0.000000126 -0.000001326 0.000001454 34 1 -0.000000081 -0.000002447 0.000000535 35 1 0.000000196 0.000001931 -0.000002308 36 1 0.000000244 0.000001443 -0.000002979 37 1 0.000000265 0.000000645 -0.000003926 38 1 -0.000000058 0.000001478 0.000001531 39 1 0.000000034 0.000002770 0.000000094 40 1 0.000000057 -0.000001567 -0.000001387 41 1 0.000000058 0.000003301 -0.000000403 42 1 -0.000000252 -0.000002978 0.000002391 43 1 -0.000000007 -0.000003568 -0.000001209 44 1 -0.000000319 0.000000991 0.000005157 45 1 0.000000037 -0.000002266 -0.000000957 46 1 0.000000060 0.000001842 0.000000111 47 1 0.000000000 -0.000000927 -0.000000162 48 1 -0.000000014 0.000003203 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005157 RMS 0.000001475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00175 0.00198 0.00271 0.00334 0.00498 Eigenvalues --- 0.00633 0.00849 0.01063 0.01439 0.01506 Eigenvalues --- 0.01519 0.01641 0.01713 0.01796 0.01813 Eigenvalues --- 0.01902 0.01926 0.02257 0.02269 0.02292 Eigenvalues --- 0.02408 0.02426 0.02471 0.02512 0.02533 Eigenvalues --- 0.02698 0.02799 0.02885 0.02886 0.03493 Eigenvalues --- 0.03774 0.03862 0.03888 0.04306 0.04406 Eigenvalues --- 0.04568 0.04639 0.04748 0.04902 0.05254 Eigenvalues --- 0.05551 0.05927 0.06320 0.06546 0.07484 Eigenvalues --- 0.07825 0.07882 0.08153 0.08392 0.09515 Eigenvalues --- 0.09779 0.10631 0.11135 0.11259 0.11530 Eigenvalues --- 0.11844 0.11952 0.11970 0.12361 0.12453 Eigenvalues --- 0.12663 0.13981 0.14862 0.15212 0.15671 Eigenvalues --- 0.16647 0.17541 0.17610 0.17715 0.18312 Eigenvalues --- 0.18449 0.18803 0.18925 0.19201 0.19435 Eigenvalues --- 0.19761 0.20151 0.20722 0.21757 0.21872 Eigenvalues --- 0.22712 0.23602 0.23729 0.24077 0.25767 Eigenvalues --- 0.25918 0.27564 0.27954 0.28773 0.30180 Eigenvalues --- 0.30444 0.30734 0.30811 0.31892 0.33502 Eigenvalues --- 0.34324 0.34941 0.34980 0.35221 0.35316 Eigenvalues --- 0.35483 0.35917 0.36656 0.36887 0.36956 Eigenvalues --- 0.37161 0.37453 0.37483 0.37615 0.37911 Eigenvalues --- 0.37953 0.38182 0.38472 0.38705 0.39047 Eigenvalues --- 0.41554 0.42003 0.43165 0.43632 0.43808 Eigenvalues --- 0.44610 0.45055 0.46199 0.46512 0.48342 Eigenvalues --- 0.48944 0.48957 0.49796 0.50374 0.50604 Eigenvalues --- 0.50873 0.52545 0.53486 0.55109 0.55218 Eigenvalues --- 0.60397 0.63676 1.32320 Angle between quadratic step and forces= 72.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30033 -0.00000 0.00000 -0.00000 -0.00000 3.30033 R2 3.24393 0.00000 0.00000 -0.00000 -0.00000 3.24393 R3 2.55648 -0.00000 0.00000 -0.00000 -0.00000 2.55648 R4 2.52986 0.00000 0.00000 0.00000 0.00000 2.52986 R5 2.65640 0.00000 0.00000 0.00000 0.00000 2.65640 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.73987 -0.00000 0.00000 -0.00000 -0.00000 2.73987 R9 2.53726 -0.00000 0.00000 -0.00000 -0.00000 2.53726 R10 2.44672 0.00000 0.00000 0.00000 0.00000 2.44672 R11 2.60804 -0.00000 0.00000 -0.00000 -0.00000 2.60804 R12 2.49864 0.00000 0.00000 0.00000 0.00000 2.49864 R13 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R14 2.56051 -0.00000 0.00000 -0.00000 -0.00000 2.56051 R15 2.18769 0.00000 0.00000 0.00000 0.00000 2.18769 R16 2.94041 0.00000 0.00000 -0.00000 -0.00000 2.94041 R17 2.92461 -0.00000 0.00000 -0.00000 -0.00000 2.92460 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00000 2.89260 R20 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R21 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 R22 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R23 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R24 2.63265 -0.00000 0.00000 -0.00000 -0.00000 2.63265 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R27 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 -0.00000 0.00000 -0.00000 -0.00000 2.61477 R30 2.63009 0.00000 0.00000 0.00000 0.00000 2.63009 R31 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R32 2.58541 -0.00000 0.00000 -0.00000 -0.00000 2.58541 R33 2.78734 -0.00000 0.00000 -0.00000 -0.00000 2.78734 R34 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R35 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R36 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R37 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R38 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R39 2.04042 -0.00000 0.00000 -0.00000 -0.00000 2.04042 R40 2.64688 -0.00000 0.00000 0.00000 0.00000 2.64688 R41 2.64631 -0.00000 0.00000 -0.00000 -0.00000 2.64631 R42 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R47 2.64517 0.00000 0.00000 0.00000 0.00000 2.64517 R48 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64342 -0.00000 0.00000 -0.00000 -0.00000 2.64342 R50 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R51 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 A1 1.55950 0.00000 0.00000 0.00000 0.00000 1.55950 A2 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A3 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A4 1.91220 -0.00000 0.00000 0.00000 0.00000 1.91220 A5 2.26544 0.00000 0.00000 0.00000 0.00000 2.26544 A6 1.95188 0.00000 0.00000 0.00000 0.00000 1.95188 A7 1.79209 0.00000 0.00000 0.00000 0.00000 1.79209 A8 1.79090 -0.00000 0.00000 -0.00000 -0.00000 1.79090 A9 1.87123 0.00000 0.00000 0.00000 0.00000 1.87123 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93027 -0.00000 0.00000 -0.00000 -0.00000 1.93027 A12 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A13 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A15 1.93878 0.00000 0.00000 0.00000 0.00000 1.93878 A16 1.94733 -0.00000 0.00000 0.00000 0.00000 1.94733 A17 1.85793 0.00000 0.00000 0.00000 0.00000 1.85793 A18 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A19 1.91511 -0.00000 0.00000 0.00000 0.00000 1.91511 A20 1.88330 -0.00000 0.00000 -0.00000 -0.00000 1.88330 A21 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A22 1.90035 -0.00000 0.00000 0.00000 0.00000 1.90035 A23 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A24 1.89095 -0.00000 0.00000 0.00000 0.00000 1.89095 A25 1.95274 0.00000 0.00000 -0.00000 -0.00000 1.95274 A26 1.91216 0.00000 0.00000 -0.00000 -0.00000 1.91216 A27 2.13407 -0.00000 0.00000 -0.00000 -0.00000 2.13407 A28 2.11403 0.00000 0.00000 0.00000 0.00000 2.11403 A29 2.03508 0.00000 0.00000 0.00000 0.00000 2.03508 A30 1.91358 -0.00000 0.00000 -0.00000 -0.00000 1.91358 A31 1.92924 0.00000 0.00000 -0.00000 -0.00000 1.92924 A32 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A33 1.90447 0.00000 0.00000 -0.00000 -0.00000 1.90447 A34 1.89975 -0.00000 0.00000 0.00000 0.00000 1.89975 A35 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11492 0.00000 0.00000 -0.00000 -0.00000 2.11492 A38 2.17960 0.00000 0.00000 0.00000 0.00000 2.17960 A39 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A40 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 A41 2.16028 0.00000 0.00000 0.00000 0.00000 2.16028 A42 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A43 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 A44 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A45 2.00292 -0.00000 0.00000 -0.00000 -0.00000 2.00292 A46 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 A47 2.20614 0.00000 0.00000 0.00000 0.00000 2.20614 A48 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 A49 2.11543 0.00000 0.00000 -0.00000 -0.00000 2.11543 A50 2.12482 0.00000 0.00000 0.00000 0.00000 2.12482 A51 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A52 2.12576 0.00000 0.00000 0.00000 0.00000 2.12576 A53 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A54 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A55 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A56 2.21759 -0.00000 0.00000 -0.00000 -0.00000 2.21759 A57 1.92178 0.00000 0.00000 0.00000 0.00000 1.92178 A58 2.11126 -0.00000 0.00000 -0.00000 -0.00000 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-3.03556 0.00000 0.00000 -0.00000 -0.00000 -3.03556 D49 0.10956 -0.00000 0.00000 -0.00000 -0.00000 0.10956 D50 1.19038 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D51 -1.94768 -0.00000 0.00000 -0.00000 -0.00000 -1.94769 D52 -0.92829 -0.00000 0.00000 -0.00000 -0.00000 -0.92829 D53 2.21683 -0.00000 0.00000 -0.00000 -0.00000 2.21683 D54 1.10989 -0.00000 0.00000 0.00000 0.00000 1.10989 D55 -0.99033 -0.00000 0.00000 0.00000 0.00000 -0.99033 D56 -3.08490 -0.00000 0.00000 0.00000 0.00000 -3.08490 D57 -1.05466 0.00000 0.00000 0.00000 0.00000 -1.05466 D58 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D59 1.03373 0.00000 0.00000 0.00000 0.00000 1.03374 D60 -3.12371 0.00000 0.00000 0.00000 0.00000 -3.12370 D61 1.05926 0.00000 0.00000 0.00000 0.00000 1.05926 D62 -1.03531 0.00000 0.00000 0.00000 0.00000 -1.03531 D63 1.86272 -0.00000 0.00000 0.00001 0.00001 1.86273 D64 -1.27692 0.00000 0.00000 0.00001 0.00001 -1.27691 D65 -2.26088 -0.00000 0.00000 0.00001 0.00001 -2.26088 D66 0.88266 0.00000 0.00000 0.00001 0.00001 0.88267 D67 -0.17237 -0.00000 0.00000 0.00001 0.00001 -0.17236 D68 2.97118 0.00000 0.00000 0.00001 0.00001 2.97119 D69 0.00876 -0.00000 0.00000 -0.00000 -0.00000 0.00876 D70 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D71 -3.13621 -0.00000 0.00000 -0.00000 -0.00000 -3.13621 D72 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D73 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D74 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13202 -0.00000 0.00000 -0.00000 -0.00000 -3.13202 D77 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D78 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D79 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D80 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13642 D81 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D82 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D83 3.13376 0.00000 0.00000 0.00000 0.00000 3.13377 D84 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D85 0.00602 -0.00000 0.00000 -0.00000 -0.00000 0.00602 D86 -3.12532 -0.00000 0.00000 -0.00000 -0.00000 -3.12532 D87 3.13819 -0.00000 0.00000 0.00000 0.00000 3.13819 D88 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D89 -2.95271 -0.00000 0.00000 -0.00003 -0.00003 -2.95274 D90 0.18924 -0.00000 0.00000 -0.00003 -0.00003 0.18921 D91 0.19866 -0.00000 0.00000 -0.00003 -0.00003 0.19862 D92 -2.94258 -0.00000 0.00000 -0.00003 -0.00003 -2.94261 D93 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D94 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D95 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D96 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D97 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D98 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D99 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13239 0.00000 0.00000 -0.00000 -0.00000 -3.13239 D102 0.02369 0.00000 0.00000 -0.00000 -0.00000 0.02369 D103 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D104 -3.11826 -0.00000 0.00000 -0.00000 -0.00000 -3.11826 D105 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D106 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D107 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D108 3.13653 -0.00000 0.00000 0.00000 0.00000 3.13653 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D111 3.12279 0.00000 0.00000 0.00000 0.00000 3.12279 D112 -0.01179 0.00000 0.00000 0.00000 0.00000 -0.01179 D113 0.00139 -0.00000 0.00000 -0.00000 -0.00000 0.00139 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D116 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D117 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D118 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D119 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D120 -0.00508 -0.00000 0.00000 0.00000 0.00000 -0.00508 D121 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D122 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00171 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 0.000020 0.000004 NO Predicted change in Energy=-6.408228D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7465 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7166 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3387 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4057 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3427 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2947 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3801 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.321 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,11) 1.556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5476 -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) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0955 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0929 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3931 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3954 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3681 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3855 -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) 1.0797 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4007 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4004 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0848 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0842 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3988 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0843 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4385 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3526 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5566 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1422 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5611 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8347 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6794 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6112 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2133 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9416 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5963 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0931 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.398 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5393 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0841 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5738 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4516 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9782 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7278 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9051 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.5014 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8818 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6307 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3437 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.8838 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5585 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.2734 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.125 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6014 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6401 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5371 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9874 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.1179 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8476 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6774 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9422 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1761 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8816 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.869 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3545 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7749 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8808 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0349 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0821 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7587 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8364 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4028 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0511 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.2054 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7434 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4945 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7972 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7083 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3881 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5523 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0588 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1101 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.966 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9213 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4501 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3528 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.197 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.4557 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3517 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1926 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7477 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.716 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5356 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6784 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2463 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0701 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.5665 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8569 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5765 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6206 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5704 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8078 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7102 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5332 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7566 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2299 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8147 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9551 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9507 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9835 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.37 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.5295 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3852 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0818 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.1282 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.013 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.6711 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.551 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8693 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.5619 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.3192 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0009 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4499 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.669 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.9872 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2121 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.093 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9686 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3365 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2412 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.654 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0695 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5735 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2734 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4105 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9636 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3587 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4222 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9004 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1115 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.9957 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.5221 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.4825 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3753 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1069 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.8574 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0355 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.5533 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0466 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1607 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0419 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6507 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.142 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7392 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6721 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8794 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2394 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.9246 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.2773 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.204 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.5942 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.1869 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 127.015 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.5921 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.7417 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.7518 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4275 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.2387 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2287 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.975 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6911 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.3189 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7265 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.1616 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.5387 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5732 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8755 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2364 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.5018 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9619 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6914 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1551 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8196 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3576 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0105 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4516 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7202 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1609 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1774 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7037 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.1003 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9145 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5515 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4632 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3447 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0678 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8048 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3923 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.1795 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.841 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.3802 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.5993 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9397 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0556 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1799 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8248 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9275 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0772 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.058 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9372 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.473 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3573 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5065 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6632 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5632 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3101 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4168 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7099 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2565 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8549 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9229 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6755 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0795 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9506 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0297 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0878 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8925 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5137 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.291 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1758 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9803 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9027 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263397D+01 0.669490D+01 0.223318D+02 x -0.171946D+01 -0.437044D+01 -0.145782D+02 y -0.108006D+01 -0.274525D+01 -0.915716D+01 z 0.167771D+01 0.426433D+01 0.142243D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.313842D+03 0.465066D+02 0.517456D+02 aniso 0.228873D+03 0.339154D+02 0.377360D+02 xx 0.435059D+03 0.644692D+02 0.717316D+02 yx 0.266765D+02 0.395305D+01 0.439837D+01 yy 0.198041D+03 0.293467D+02 0.326526D+02 zx -0.255562D+02 -0.378704D+01 -0.421365D+01 zy -0.450527D+02 -0.667612D+01 -0.742819D+01 zz 0.308425D+03 0.457039D+02 0.508525D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.74755220 -0.87141125 3.44235129 9 -2.52403965 0.93255998 7.18163830 9 -11.21531060 -0.64744940 7.56542797 8 -2.71600649 -0.22746917 -0.74394971 7 -2.71243246 4.66826343 2.06944992 7 2.80635644 -2.07123386 -0.82668600 7 -4.02306695 4.98806506 -0.09284461 7 -5.44301807 7.65421440 2.91237522 7 9.75682037 -2.63032904 -13.40766650 6 -2.20161675 0.04625889 1.84775706 6 -0.39318984 -2.14273102 2.61190067 6 -0.89829813 2.62685670 2.28956030 6 -4.64109266 -0.13755948 3.39504755 6 -1.45275265 -4.70431150 1.78559880 6 2.21447830 -1.77317765 1.52858264 6 -4.69634206 0.30263665 5.99004310 6 -6.93369048 -0.76874218 2.25543302 6 5.33193507 -1.58678712 -1.26098396 6 -6.86416940 0.15154184 7.44424188 6 -9.16632022 -0.95092817 3.63366864 6 -3.60218822 6.24869177 3.84378952 6 6.67896508 -0.90008674 0.83622593 6 -9.08627637 -0.48404039 6.20870999 6 6.31882403 -1.82174898 -3.85715568 6 -5.63338646 6.80258358 0.50515706 6 8.91770017 -1.77297836 -4.35660459 6 4.62273653 -2.09903987 -5.86945109 6 9.81081980 -1.97570686 -6.80994447 6 5.49780509 -2.30685356 -8.33103758 6 8.09716511 -2.24202941 -8.80729196 6 9.01577287 -2.45752838 -11.35657737 1 -0.23945656 -2.08289548 4.67542857 1 0.56210273 2.87239263 0.84994298 1 -0.04799695 2.74699656 4.16195143 1 -1.57239879 -4.77370539 -0.27025298 1 -3.33376134 -5.00120811 2.58274061 1 -0.21352041 -6.22227102 2.43290824 1 -3.45819635 1.34941357 -1.33186195 1 -6.93795314 -1.13723914 0.24095456 1 -6.81851166 0.51866432 9.45630453 1 -10.94410809 -1.44360065 2.74683278 1 -2.85122745 6.30404259 5.74310476 1 8.65257502 -0.40454367 0.98663185 1 -6.97677498 7.53386485 -0.84697634 1 10.26177707 -1.60073627 -2.81834977 1 2.61446787 -2.14448661 -5.47035401 1 11.82332655 -1.94201326 -7.19233779 1 4.18346384 -2.51665439 -9.88880440 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263397D+01 0.669490D+01 0.223318D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263397D+01 0.669490D+01 0.223318D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.313842D+03 0.465066D+02 0.517456D+02 aniso 0.228873D+03 0.339154D+02 0.377360D+02 xx 0.353242D+03 0.523450D+02 0.582417D+02 yx -0.909390D+01 -0.134758D+01 -0.149938D+01 yy 0.185386D+03 0.274713D+02 0.305660D+02 zx -0.581883D+02 -0.862262D+01 -0.959396D+01 zy 0.316241D+02 0.468621D+01 0.521412D+01 zz 0.402899D+03 0.597034D+02 0.664290D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7445183016,-1.571542 2411,2.6112256974\F,-3.5495290248,-0.8971264155,1.7510767509\F,-6.9472 828093,-0.9785413981,-1.4647912155\O,-0.7864073567,0.2884476769,-1.238 3535671\N,-2.1805370796,2.0022618587,0.773489476\N,1.5632597608,-1.046 9293184,0.24137116\N,-1.9742528696,2.736719971,-0.3386968105\N,-3.7989 025273,3.4734385618,0.7622508974\N,8.6782349407,0.81609309,-1.71947214 54\C,-1.5040539778,-0.1884655209,-0.1277008837\C,-0.870758462,-1.55014 70436,0.2795912158\C,-1.3698432634,0.8282117405,1.0314051715\C,-2.9775 047205,-0.4003958862,-0.4887694924\C,-0.7783807028,-2.4954553265,-0.92 07825525\C,0.4921746262,-1.3652570635,0.8954507845\C,-3.9336581124,-0. 7496871014,0.4623328044\C,-3.4265669396,-0.2544242219,-1.8018219052\C, 2.6599168866,-0.9412125217,1.0725626695\C,-5.2714547292,-0.9493863858, 0.1708278145\C,-4.7607964641,-0.4467954895,-2.1480633933\C,-3.27850355 49,2.4446646463,1.4071210835\C,2.4032655985,-1.1867880185,2.3937847071 \C,-5.6594105641,-0.7907904709,-1.1511582646\C,3.9633751055,-0.5748344 263,0.4874307056\C,-2.9681521722,3.6078799538,-0.2996843095\C,5.148928 8901,-0.6681918774,1.2274457201\C,4.0186386696,-0.1230826394,-0.836913 6687\C,6.3635540869,-0.3093874977,0.6650585753\C,5.2294872113,0.236658 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